diff --git a/examples/body/log.body.18Feb13.linux.1 b/examples/body/log.body.18Feb13.linux.1 new file mode 100644 index 000000000..e7c1aab84 --- /dev/null +++ b/examples/body/log.body.18Feb13.linux.1 @@ -0,0 +1,70 @@ +LAMMPS (18 Feb 2013) +# 2d polygon nparticle bodies + +units lj +dimension 2 +atom_style body nparticle 2 6 + +read_data data.body + orthogonal box = (-15.5322 -15.5322 -0.5) to (15.5322 15.5322 0.5) + 1 by 1 by 1 MPI processor grid + 100 atoms + 100 bodies + +velocity all create 1.44 87287 loop geom + +pair_style body 5.0 +pair_coeff * * 1.0 1.0 + +neighbor 0.3 bin + +fix 1 all nve/body +fix 2 all enforce2d + +#compute 1 all body/local type 1 2 3 +#dump 2 all local 100 dump.body index c_1[1] c_1[2] c_1[3] c_1[4] + +thermo 500 +run 10000 +Memory usage per processor = 3.13483 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1.44 -0.63799525 0 0.78760475 -0.15028724 + 500 1.5537157 -1.5243356 0 0.013843001 0.2654775 + 1000 1.5681616 -1.8003444 0 -0.2478644 0.07601415 + 1500 1.6994347 -1.7246456 0 -0.04220525 0.3664501 + 2000 1.6587022 -1.6970163 0 -0.054901081 0.10137795 + 2500 1.7859516 -1.8212698 0 -0.053177671 0.35400181 + 3000 1.7865459 -1.730183 0 0.038497352 0.28330983 + 3500 2.0521408 -1.98222 0 0.049399375 0.088928245 + 4000 1.721448 -1.7409775 0 -0.036743968 0.12815274 + 4500 1.6189244 -1.7257177 0 -0.12298249 0.21501422 + 5000 1.5828072 -1.6501894 0 -0.083210213 0.33447691 + 5500 1.8562352 -1.7632936 0 0.074379269 0.24273308 + 6000 1.4818079 -1.6942298 0 -0.22723999 0.22470999 + 6500 1.5229137 -1.6249423 0 -0.11725778 -0.043041211 + 7000 1.5930761 -1.5349749 0 0.04217044 0.072621368 + 7500 1.7251412 -1.7620322 0 -0.05414237 -0.052083575 + 8000 1.7843737 -1.6422594 0 0.12427062 0.3924994 + 8500 1.9344759 -1.7880774 0 0.12705368 0.32652919 + 9000 1.6338929 -1.6889133 0 -0.071359354 0.3793827 + 9500 1.5180082 -1.7729127 0 -0.27008457 0.27223707 + 10000 1.6133128 -1.7939587 0 -0.19677903 0.18983194 +Loop time of 2.02483 on 1 procs for 10000 steps with 100 atoms + +Pair time (%) = 1.79988 (88.8902) +Neigh time (%) = 0.0158422 (0.782395) +Comm time (%) = 0.0324693 (1.60355) +Outpt time (%) = 0.000159264 (0.00786552) +Other time (%) = 0.176485 (8.71602) + +Nlocal: 100 ave 100 max 100 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 85 ave 85 max 85 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 424 ave 424 max 424 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 424 +Ave neighs/atom = 4.24 +Neighbor list builds = 795 +Dangerous builds = 83 diff --git a/examples/body/log.body.18Feb13.linux.4 b/examples/body/log.body.18Feb13.linux.4 new file mode 100644 index 000000000..5a2e1bfe5 --- /dev/null +++ b/examples/body/log.body.18Feb13.linux.4 @@ -0,0 +1,70 @@ +LAMMPS (18 Feb 2013) +# 2d polygon nparticle bodies + +units lj +dimension 2 +atom_style body nparticle 2 6 + +read_data data.body + orthogonal box = (-15.5322 -15.5322 -0.5) to (15.5322 15.5322 0.5) + 2 by 2 by 1 MPI processor grid + 100 atoms + 100 bodies + +velocity all create 1.44 87287 loop geom + +pair_style body 5.0 +pair_coeff * * 1.0 1.0 + +neighbor 0.3 bin + +fix 1 all nve/body +fix 2 all enforce2d + +#compute 1 all body/local type 1 2 3 +#dump 2 all local 100 dump.body index c_1[1] c_1[2] c_1[3] c_1[4] + +thermo 500 +run 10000 +Memory usage per processor = 3.10704 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1.44 -0.63799525 0 0.78760475 -0.15028724 + 500 1.5537157 -1.5243356 0 0.013843001 0.2654775 + 1000 1.5681616 -1.8003444 0 -0.2478644 0.07601415 + 1500 1.6994347 -1.7246456 0 -0.042205239 0.36645011 + 2000 1.6586974 -1.6970115 0 -0.054901078 0.10137999 + 2500 1.7878623 -1.8213737 0 -0.051390011 0.35530747 + 3000 1.7043715 -1.6613359 0 0.025991881 0.27048518 + 3500 1.6313416 -1.5250929 0 0.089935264 0.10510436 + 4000 1.5883641 -1.7692022 0 -0.1967218 0.50882304 + 4500 1.5897207 -1.5634198 0 0.010403642 0.24598267 + 5000 1.4849734 -1.5512049 0 -0.081081244 -0.028399888 + 5500 1.6074988 -1.7000582 0 -0.10863448 0.42879191 + 6000 1.6106093 -1.5850749 0 0.0094282394 0.4115976 + 6500 1.8169151 -1.7996899 0 -0.00094400747 0.21677584 + 7000 1.5487579 -1.6028263 0 -0.069555913 0.23742891 + 7500 1.7231927 -1.8001082 0 -0.094147408 -0.016712191 + 8000 1.5832288 -1.7242109 0 -0.15681439 0.33204 + 8500 1.9002455 -1.866332 0 0.014911066 0.28393405 + 9000 1.5916225 -1.6032424 0 -0.027536096 0.48213053 + 9500 1.6326075 -1.7974673 0 -0.18118584 0.078132294 + 10000 1.3851677 -1.49406 0 -0.12274404 0.18606978 +Loop time of 0.705195 on 4 procs for 10000 steps with 100 atoms + +Pair time (%) = 0.463261 (65.6926) +Neigh time (%) = 0.00452006 (0.640966) +Comm time (%) = 0.181194 (25.6941) +Outpt time (%) = 0.000352561 (0.0499949) +Other time (%) = 0.0558674 (7.92226) + +Nlocal: 25 ave 25 max 25 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 43.75 ave 48 max 40 min +Histogram: 1 1 0 0 0 0 0 1 0 1 +Neighs: 101.5 ave 113 max 91 min +Histogram: 1 1 0 0 0 0 0 1 0 1 + +Total # of neighbors = 406 +Ave neighs/atom = 4.06 +Neighbor list builds = 805 +Dangerous builds = 97 diff --git a/examples/colloid/log.colloid.18Feb13.linux.1 b/examples/colloid/log.colloid.18Feb13.linux.1 new file mode 100644 index 000000000..314664edf --- /dev/null +++ b/examples/colloid/log.colloid.18Feb13.linux.1 @@ -0,0 +1,125 @@ +LAMMPS (18 Feb 2013) +# Big colloid particles and small LJ particles + +units lj +atom_style sphere +dimension 2 + +lattice sq 0.01 +Lattice spacing in x,y,z = 10 10 10 +region box block 0 30 0 30 -0.5 0.5 +create_box 2 box +Created orthogonal box = (0 0 -5) to (300 300 5) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 900 atoms + +set group all type/fraction 2 0.96 23984 + 861 settings made for type/fraction + +set type 1 mass 9 + 39 settings made for mass +set type 2 mass 1 + 861 settings made for mass + +velocity all create 1.44 87287 loop geom + +# multi neighbor and comm for efficiency + +neighbor 1 multi +neigh_modify delay 0 +communicate multi + +# colloid potential + +pair_style colloid 12.5 +pair_coeff 1 1 1.0 1.0 5.0 5.0 12.5 +pair_coeff 1 2 5.0 1.0 5.0 0.0 7.0 +pair_coeff 2 2 10.0 1.0 0.0 0.0 2.5 + +fix 1 all npt temp 2.0 2.0 1.0 iso 0.0 1.0 10.0 drag 1.0 mtk no pchain 0 tchain 1 +fix 2 all enforce2d + +#dump 1 all atom 1000 dump.colloid + +#dump 1 all image 1000 image.*.jpg type type # zoom 1.5 center d 0.5 0.5 0.5 +#dump_modify 1 pad 5 adiam 1 5.0 adiam 2 1.5 + +thermo_style custom step temp epair etotal press vol +thermo 1000 + +timestep 0.005 + +run 50000 +Memory usage per processor = 2.9658 Mbytes +Step Temp E_pair TotEng Press Volume + 0 1.44 -2.2136534e-06 1.4383978 0.014383923 90000 + 1000 1.9558819 -0.00044998322 1.9532587 0.01784589 99146.35 + 2000 2.0558568 0.011295331 2.0648679 0.021858185 96654.425 + 3000 2.1809647 0.0091754217 2.1877168 0.031294876 68756.47 + 4000 2.1960934 0.0028186107 2.1964719 0.049318667 42974.984 + 5000 2.1463273 0.012748525 2.156691 0.073994939 28660.577 + 6000 2.1073992 0.0076702433 2.1127279 0.097655997 21544.211 + 7000 2.084579 -0.0022304831 2.0800323 0.11014552 17791.284 + 8000 2.0677538 0.00059800188 2.0660543 0.12718796 15494.44 + 9000 2.0545977 0.0064465732 2.0587614 0.15002732 13864.665 + 10000 2.0482054 0.010661731 2.0565913 0.17497885 12553.11 + 11000 2.0360539 0.022283053 2.0560747 0.18608443 11469.573 + 12000 2.0488819 0.012601482 2.0592068 0.20752397 10547.355 + 13000 2.0307724 0.027945421 2.0564614 0.23492616 9791.6008 + 14000 2.0291712 0.024760645 2.0516772 0.25749445 9166.0223 + 15000 2.0421329 0.011858836 2.0517227 0.26019128 8645.5059 + 16000 2.0321296 0.023089154 2.0529608 0.30100779 8173.8988 + 17000 2.0339883 0.020841935 2.0525702 0.31937035 7749.9866 + 18000 2.0165994 0.039101369 2.0534601 0.33206939 7399.5633 + 19000 2.0174571 0.03075954 2.045975 0.37582663 7115.1621 + 20000 2.0235743 0.033645074 2.054971 0.37789661 6779.655 + 21000 2.0086918 0.052575979 2.0590359 0.47587927 6468.3757 + 22000 2.0186512 0.035185664 2.0515939 0.39489244 6270.2423 + 23000 2.0159704 0.037209936 2.0509404 0.42372164 6090.2568 + 24000 2.0262103 0.034411154 2.0583702 0.46377965 5878.6019 + 25000 2.0136031 0.040396972 2.0517627 0.49998462 5706.6657 + 26000 2.0118123 0.04348596 2.0530629 0.52601904 5555.535 + 27000 2.0483861 0.010622163 2.0567323 0.46408289 5439.3763 + 28000 1.9775694 0.0880593 2.0634314 0.60451974 5303.7986 + 29000 2.0161573 0.051647461 2.0655645 0.55856521 5154.8346 + 30000 2.0154349 0.045614723 2.0588102 0.55640547 5067.2252 + 31000 2.0264636 0.042015926 2.0662279 0.58323212 4966.2146 + 32000 1.9946148 0.074464523 2.0668631 0.64405663 4840.3505 + 33000 2.016998 0.046624054 2.0613809 0.6520715 4765.5247 + 34000 2.0086574 0.060996501 2.067422 0.6530397 4666.4569 + 35000 2.0203252 0.05402663 2.0721071 0.69134002 4595.6514 + 36000 2.0271451 0.041489394 2.0663822 0.65114797 4526.2978 + 37000 2.0183469 0.064565854 2.0806701 0.70724758 4446.6465 + 38000 2.0049133 0.065280115 2.0679658 0.76328332 4389.5655 + 39000 2.0254497 0.05173788 2.0749371 0.75604831 4332.6535 + 40000 2.0019046 0.080413589 2.0800938 0.78175962 4254.5071 + 41000 2.0246809 0.05297341 2.0754047 0.77404015 4193.7093 + 42000 2.0254595 0.058651302 2.0818603 0.81823656 4135.9705 + 43000 2.0007241 0.083353246 2.0818543 0.82002543 4082.2245 + 44000 1.994415 0.089912333 2.0821113 0.98373573 4051.5787 + 45000 2.0130937 0.07986583 2.0907228 0.97054142 3991.453 + 46000 1.9997536 0.094509733 2.0920414 0.90955799 3926.3675 + 47000 2.0026833 0.086980098 2.0874382 1.1140455 3885.3495 + 48000 2.0217273 0.077640083 2.0971211 0.94719095 3829.7776 + 49000 1.9778606 0.11563852 2.0913015 1.1107597 3798.5114 + 50000 2.038067 0.060063696 2.0958661 1.0030415 3763.2003 +Loop time of 8.78756 on 1 procs for 50000 steps with 900 atoms + +Pair time (%) = 4.14849 (47.2086) +Neigh time (%) = 1.09428 (12.4526) +Comm time (%) = 0.430549 (4.89953) +Outpt time (%) = 0.00056386 (0.00641657) +Other time (%) = 3.11369 (35.4329) + +Nlocal: 900 ave 900 max 900 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 515 ave 515 max 515 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 5990 ave 5990 max 5990 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 5990 +Ave neighs/atom = 6.65556 +Neighbor list builds = 3145 +Dangerous builds = 0 diff --git a/examples/colloid/log.colloid.18Feb13.linux.4 b/examples/colloid/log.colloid.18Feb13.linux.4 new file mode 100644 index 000000000..cf0d47095 --- /dev/null +++ b/examples/colloid/log.colloid.18Feb13.linux.4 @@ -0,0 +1,125 @@ +LAMMPS (18 Feb 2013) +# Big colloid particles and small LJ particles + +units lj +atom_style sphere +dimension 2 + +lattice sq 0.01 +Lattice spacing in x,y,z = 10 10 10 +region box block 0 30 0 30 -0.5 0.5 +create_box 2 box +Created orthogonal box = (0 0 -5) to (300 300 5) + 2 by 2 by 1 MPI processor grid +create_atoms 1 box +Created 900 atoms + +set group all type/fraction 2 0.96 23984 + 861 settings made for type/fraction + +set type 1 mass 9 + 39 settings made for mass +set type 2 mass 1 + 861 settings made for mass + +velocity all create 1.44 87287 loop geom + +# multi neighbor and comm for efficiency + +neighbor 1 multi +neigh_modify delay 0 +communicate multi + +# colloid potential + +pair_style colloid 12.5 +pair_coeff 1 1 1.0 1.0 5.0 5.0 12.5 +pair_coeff 1 2 5.0 1.0 5.0 0.0 7.0 +pair_coeff 2 2 10.0 1.0 0.0 0.0 2.5 + +fix 1 all npt temp 2.0 2.0 1.0 iso 0.0 1.0 10.0 drag 1.0 mtk no pchain 0 tchain 1 +fix 2 all enforce2d + +#dump 1 all atom 1000 dump.colloid + +#dump 1 all image 1000 image.*.jpg type type # zoom 1.5 center d 0.5 0.5 0.5 +#dump_modify 1 pad 5 adiam 1 5.0 adiam 2 1.5 + +thermo_style custom step temp epair etotal press vol +thermo 1000 + +timestep 0.005 + +run 50000 +Memory usage per processor = 2.8708 Mbytes +Step Temp E_pair TotEng Press Volume + 0 1.44 -2.2136534e-06 1.4383978 0.014383923 90000 + 1000 1.9558819 -0.00044998322 1.9532587 0.01784589 99146.35 + 2000 2.0558568 0.011295331 2.0648679 0.021858185 96654.425 + 3000 2.1809647 0.0091754217 2.1877168 0.031294876 68756.47 + 4000 2.1960934 0.0028186107 2.1964719 0.049318667 42974.984 + 5000 2.1463273 0.01274853 2.156691 0.07399494 28660.577 + 6000 2.1073955 0.0076740311 2.112728 0.097657373 21544.21 + 7000 2.0843684 -0.001996932 2.0800555 0.11036967 17791.247 + 8000 2.0640518 0.0014998478 2.0632583 0.1290879 15498.836 + 9000 2.0466103 0.010705612 2.0550419 0.15352798 13893.115 + 10000 2.0318438 0.028356097 2.0579423 0.18270659 12603.157 + 11000 2.0483114 0.011317082 2.0573526 0.18793572 11521.407 + 12000 2.0465451 0.011178196 2.0554494 0.20917582 10593.908 + 13000 2.0339418 0.020973133 2.052655 0.22462811 9837.666 + 14000 2.0352875 0.021186021 2.054212 0.25973065 9169.0201 + 15000 2.0397627 0.016745562 2.0542419 0.26379715 8580.3575 + 16000 2.0306726 0.019939485 2.0483558 0.30415554 8135.4142 + 17000 2.0303715 0.023425678 2.0515413 0.29717285 7732.4398 + 18000 2.0091196 0.046353117 2.0532404 0.4201013 7321.9473 + 19000 2.0069004 0.044794224 2.0494648 0.37207191 7008.5252 + 20000 2.0293906 0.02286811 2.0500038 0.37743862 6770.2412 + 21000 2.0151565 0.035150252 2.0480677 0.42245372 6563.7655 + 22000 1.9931286 0.061233296 2.0521473 0.44215378 6387.0047 + 23000 2.0095257 0.04877004 2.0560629 0.4359382 6146.7894 + 24000 2.0244673 0.041537999 2.0637559 0.47433783 5904.2578 + 25000 2.0411374 0.014657985 2.0535275 0.42934196 5714.3163 + 26000 2.0101343 0.048931921 2.0568327 0.58433419 5557.1491 + 27000 2.010355 0.044833431 2.0529547 0.53172163 5441.607 + 28000 2.0075626 0.056527165 2.0618592 0.54811055 5312.0333 + 29000 2.0279913 0.036953425 2.0626914 0.53888357 5165.8026 + 30000 2.0014479 0.062210877 2.0614349 0.61283256 5028.4409 + 31000 2.0072038 0.060184255 2.0651578 0.62321627 4918.8388 + 32000 2.0250392 0.043276173 2.0660653 0.61454026 4822.6538 + 33000 2.0225382 0.041253335 2.0615443 0.61742775 4746.3484 + 34000 2.0079979 0.060100013 2.0658668 0.7196627 4668.3612 + 35000 1.9869444 0.081389753 2.0661264 0.69301002 4630.1772 + 36000 2.0080612 0.068966773 2.0747968 0.75807989 4524.4316 + 37000 2.016828 0.059785388 2.0743725 0.73797084 4436.8809 + 38000 1.9923438 0.084178865 2.074309 0.83179043 4358.5286 + 39000 2.0144256 0.058962222 2.0711496 0.72841391 4318.0019 + 40000 2.0205458 0.063834805 2.0821355 0.79611444 4233.3053 + 41000 1.9895557 0.088139599 2.0754847 0.77982219 4183.6801 + 42000 1.9862976 0.097665639 2.0817562 0.9527169 4136.6273 + 43000 1.9845679 0.10838021 2.0907431 0.84567001 4063.3971 + 44000 2.0058015 0.079068928 2.0826418 0.87879853 4013.8417 + 45000 2.01267 0.072607353 2.083041 0.84521964 3983.104 + 46000 2.0028119 0.088952749 2.0895393 0.86809738 3907.9426 + 47000 2.0219141 0.069213747 2.0888813 0.88288894 3868.029 + 48000 1.9820914 0.1111149 2.091004 1.0650645 3812.8502 + 49000 2.0161896 0.077389897 2.0913393 0.94940244 3771.6873 + 50000 2.0216994 0.071211384 2.0906645 0.99837694 3771.8545 +Loop time of 3.74849 on 4 procs for 50000 steps with 900 atoms + +Pair time (%) = 1.1053 (29.4865) +Neigh time (%) = 0.286503 (7.64317) +Comm time (%) = 0.876681 (23.3876) +Outpt time (%) = 0.000933409 (0.0249009) +Other time (%) = 1.47907 (39.4578) + +Nlocal: 225 ave 251 max 199 min +Histogram: 1 0 1 0 0 0 0 1 0 1 +Nghost: 295.25 ave 304 max 283 min +Histogram: 1 0 0 0 0 1 0 1 0 1 +Neighs: 1477.25 ave 1684 max 1286 min +Histogram: 1 0 1 0 0 0 1 0 0 1 + +Total # of neighbors = 5909 +Ave neighs/atom = 6.56556 +Neighbor list builds = 3138 +Dangerous builds = 0 diff --git a/examples/comb/log.comb.Cu.18Feb13.linux.1 b/examples/comb/log.comb.Cu.18Feb13.linux.1 new file mode 100644 index 000000000..677d0b4c1 --- /dev/null +++ b/examples/comb/log.comb.Cu.18Feb13.linux.1 @@ -0,0 +1,73 @@ +LAMMPS (18 Feb 2013) +# Pure Cu crystal, structure created by LAMMPS, qeq off + +units metal +atom_style charge +dimension 3 +boundary p p p + +lattice fcc 3.615 +Lattice spacing in x,y,z = 3.615 3.615 3.615 +region box block 0 4 0 4 0 4 +create_box 1 box +Created orthogonal box = (0 0 0) to (14.46 14.46 14.46) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 256 atoms +mass 1 63.54 + +pair_style comb +pair_coeff * * ffield.comb Cu + +neighbor 0.5 bin +neigh_modify every 1 delay 1 check yes + +fix 1 all nve +timestep 0.00020 + +thermo_style custom step temp etotal pe evdwl ecoul press vol lx ly lz xz +thermo_modify norm yes +velocity all create 10.1 2398378 +thermo 1 + +#dump 1 all custom 10 tmp.dump id type xs ys zs q vx vy vz fx fy fz +#dump_modify 1 append yes element Cu + +#dump 1 all image 10 image.*.jpg element element # axes yes 0.8 0.02 view 60 -30 +#dump_modify 1 pad 2 element Cu + +run 10 +Memory usage per processor = 3.72504 Mbytes +Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz + 0 10.1 -3.5063151 -3.5076155 -3.5076155 0 27.496055 3023.4645 14.46 14.46 14.46 0 + 1 10.099643 -3.5063151 -3.5076155 -3.5076155 0 27.512983 3023.4645 14.46 14.46 14.46 0 + 2 10.098572 -3.5063151 -3.5076153 -3.5076153 0 27.563765 3023.4645 14.46 14.46 14.46 0 + 3 10.096788 -3.5063151 -3.5076151 -3.5076151 0 27.64839 3023.4645 14.46 14.46 14.46 0 + 4 10.094291 -3.5063151 -3.5076148 -3.5076148 0 27.766843 3023.4645 14.46 14.46 14.46 0 + 5 10.09108 -3.5063151 -3.5076144 -3.5076144 0 27.919101 3023.4645 14.46 14.46 14.46 0 + 6 10.087158 -3.5063151 -3.5076139 -3.5076139 0 28.105138 3023.4645 14.46 14.46 14.46 0 + 7 10.082524 -3.5063151 -3.5076133 -3.5076133 0 28.324919 3023.4645 14.46 14.46 14.46 0 + 8 10.077179 -3.5063151 -3.5076126 -3.5076126 0 28.578403 3023.4645 14.46 14.46 14.46 0 + 9 10.071123 -3.5063151 -3.5076118 -3.5076118 0 28.865545 3023.4645 14.46 14.46 14.46 0 + 10 10.06436 -3.5063151 -3.5076109 -3.5076109 0 29.186292 3023.4645 14.46 14.46 14.46 0 +Loop time of 0.181534 on 1 procs for 10 steps with 256 atoms + +Pair time (%) = 0.180967 (99.6874) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000329018 (0.181243) +Outpt time (%) = 0.000129938 (0.0715778) +Other time (%) = 0.00010848 (0.0597576) + +Nlocal: 256 ave 256 max 256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 4375 ave 4375 max 4375 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 172544 ave 172544 max 172544 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 172544 +Ave neighs/atom = 674 +Neighbor list builds = 0 +Dangerous builds = 0 diff --git a/examples/comb/log.comb.Cu.18Feb13.linux.4 b/examples/comb/log.comb.Cu.18Feb13.linux.4 new file mode 100644 index 000000000..c40b11301 --- /dev/null +++ b/examples/comb/log.comb.Cu.18Feb13.linux.4 @@ -0,0 +1,73 @@ +LAMMPS (18 Feb 2013) +# Pure Cu crystal, structure created by LAMMPS, qeq off + +units metal +atom_style charge +dimension 3 +boundary p p p + +lattice fcc 3.615 +Lattice spacing in x,y,z = 3.615 3.615 3.615 +region box block 0 4 0 4 0 4 +create_box 1 box +Created orthogonal box = (0 0 0) to (14.46 14.46 14.46) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 256 atoms +mass 1 63.54 + +pair_style comb +pair_coeff * * ffield.comb Cu + +neighbor 0.5 bin +neigh_modify every 1 delay 1 check yes + +fix 1 all nve +timestep 0.00020 + +thermo_style custom step temp etotal pe evdwl ecoul press vol lx ly lz xz +thermo_modify norm yes +velocity all create 10.1 2398378 +thermo 1 + +#dump 1 all custom 10 tmp.dump id type xs ys zs q vx vy vz fx fy fz +#dump_modify 1 append yes element Cu + +#dump 1 all image 10 image.*.jpg element element # axes yes 0.8 0.02 view 60 -30 +#dump_modify 1 pad 2 element Cu + +run 10 +Memory usage per processor = 3.21798 Mbytes +Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz + 0 10.1 -3.5063151 -3.5076155 -3.5076155 0 27.496055 3023.4645 14.46 14.46 14.46 0 + 1 10.099638 -3.5063151 -3.5076155 -3.5076155 0 27.513531 3023.4645 14.46 14.46 14.46 0 + 2 10.098553 -3.5063151 -3.5076153 -3.5076153 0 27.565957 3023.4645 14.46 14.46 14.46 0 + 3 10.096744 -3.5063151 -3.5076151 -3.5076151 0 27.653322 3023.4645 14.46 14.46 14.46 0 + 4 10.094212 -3.5063151 -3.5076148 -3.5076148 0 27.775611 3023.4645 14.46 14.46 14.46 0 + 5 10.090958 -3.5063151 -3.5076144 -3.5076144 0 27.932801 3023.4645 14.46 14.46 14.46 0 + 6 10.086981 -3.5063151 -3.5076139 -3.5076139 0 28.124863 3023.4645 14.46 14.46 14.46 0 + 7 10.082283 -3.5063151 -3.5076132 -3.5076132 0 28.351761 3023.4645 14.46 14.46 14.46 0 + 8 10.076864 -3.5063151 -3.5076125 -3.5076125 0 28.613454 3023.4645 14.46 14.46 14.46 0 + 9 10.070725 -3.5063151 -3.5076118 -3.5076118 0 28.909893 3023.4645 14.46 14.46 14.46 0 + 10 10.063868 -3.5063151 -3.5076109 -3.5076109 0 29.241022 3023.4645 14.46 14.46 14.46 0 +Loop time of 0.0491828 on 4 procs for 10 steps with 256 atoms + +Pair time (%) = 0.046394 (94.3298) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00239462 (4.86881) +Outpt time (%) = 0.000263989 (0.536751) +Other time (%) = 0.000130177 (0.264679) + +Nlocal: 64 ave 64 max 64 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 2971 ave 2971 max 2971 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 43136 ave 43136 max 43136 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 172544 +Ave neighs/atom = 674 +Neighbor list builds = 0 +Dangerous builds = 0 diff --git a/examples/comb/log.comb.Cu2O.elastic.18Feb13.linux.1 b/examples/comb/log.comb.Cu2O.elastic.18Feb13.linux.1 new file mode 100644 index 000000000..ddea40bfa --- /dev/null +++ b/examples/comb/log.comb.Cu2O.elastic.18Feb13.linux.1 @@ -0,0 +1,315 @@ +LAMMPS (18 Feb 2013) +# Cu2O crystal, qeq on, minimizes, then calculates elastic constants + +units metal +atom_style charge +dimension 3 +boundary p p p + +read_data data.Cu2O + triclinic box = (0 0 0) to (25.62 25.62 25.62) with tilt (0 0 0) + 1 by 1 by 1 MPI processor grid + 1296 atoms +mass 1 63.54 +group type1 type 1 +864 atoms in group type1 +compute charge1 type1 property/atom q +compute q1 type1 reduce ave c_charge1 +mass 2 16.00 +group type2 type 2 +432 atoms in group type2 +compute charge2 type2 property/atom q +compute q2 type2 reduce ave c_charge2 + +velocity all create 1.0 277387 + +pair_style comb +pair_coeff * * ffield.comb Cu O + +neighbor 0.5 bin +neigh_modify every 20 delay 0 check no + +timestep 0.00020 + +thermo_style custom step temp etotal pe evdwl ecoul c_q1 c_q2 lx ly lz vol +thermo_modify norm yes +thermo 1 +fix 1 all nve +fix 2 all qeq/comb 1 0.0001 + +#dump 1 all cfg 1 *.cfg id type xs ys zs q f_2 vx vy vz fx fy fz +#dump_modify 1 element Cu O + +run 2 +Memory usage per processor = 6.58849 Mbytes +Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume + 0 1 -3.8383547 -3.8384838 -1.1478494 -2.6906344 0.7228352 -1.4456704 25.62 25.62 25.62 16816.568 + 1 0.99939067 -3.8453114 -3.8454405 -0.98378996 -2.8616505 0.72283606 -1.4456721 25.62 25.62 25.62 16816.568 + 2 0.9975671 -3.8453114 -3.8454402 -0.98378316 -2.8616571 0.72283727 -1.4456745 25.62 25.62 25.62 16816.568 +Loop time of 0.303714 on 1 procs for 2 steps with 1296 atoms + +Pair time (%) = 0.10212 (33.6237) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000129938 (0.042783) +Outpt time (%) = 5.00679e-05 (0.0164852) +Other time (%) = 0.201414 (66.317) + +Nlocal: 1296 ave 1296 max 1296 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 8243 ave 8243 max 8243 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 810432 ave 810432 max 810432 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 810432 +Ave neighs/atom = 625.333 +Neighbor list builds = 0 +Dangerous builds = 0 + +unfix 1 +fix 1 all box/relax aniso 0.0 vmax 0.001 +minimize 1.0e-14 1.0e-20 1000 10000 +WARNING: Resetting reneighboring criteria during minimization (min.cpp:173) +Memory usage per processor = 8.03809 Mbytes +Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume + 2 0.9975671 -3.8453114 -3.8454402 -0.98377395 -2.8616663 0.72283727 -1.4456745 25.62 25.62 25.62 16816.568 + 3 0.9975671 -3.8453323 -3.8454611 -0.98048803 -2.8649731 0.72283727 -1.4456745 25.59438 25.59438 25.59438 16766.169 + 4 0.9975671 -3.8453323 -3.8454611 -0.98048803 -2.8649731 0.72283727 -1.4456745 25.59438 25.59438 25.59438 16766.169 +Loop time of 0.777246 on 1 procs for 2 steps with 1296 atoms + +Minimization stats: + Stopping criterion = linesearch alpha is zero + Energy initial, next-to-last, final = + -3.84544021729 -3.84546110694 -3.84546110694 + Force two-norm initial, final = 14.2445 25.7657 + Force max component initial, final = 8.22308 14.8753 + Final line search alpha, max atom move = 1.64125e-08 2.44141e-07 + Iterations, force evaluations = 2 14 + +Pair time (%) = 0.77299 (99.4524) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000989199 (0.12727) +Outpt time (%) = 2.40803e-05 (0.00309815) +Other time (%) = 0.00324297 (0.417238) + +Nlocal: 1296 ave 1296 max 1296 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 8243 ave 8243 max 8243 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 810432 ave 810432 max 810432 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 810432 +Ave neighs/atom = 625.333 +Neighbor list builds = 0 +Dangerous builds = 0 +min_modify dmax 0.2 line quadratic + +unfix 1 +fix 1 all nve +run 1 +Memory usage per processor = 6.91773 Mbytes +Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume + 4 0.9975671 -3.8453323 -3.8454611 -0.98048803 -2.8649731 0.72283983 -1.4456797 25.59438 25.59438 25.59438 16766.169 + 5 0.99455526 -3.8453323 -3.8454607 -0.98046814 -2.8649926 0.72284124 -1.4456825 25.59438 25.59438 25.59438 16766.169 +Loop time of 0.169949 on 1 procs for 1 steps with 1296 atoms + +Pair time (%) = 0.0514941 (30.2997) +Neigh time (%) = 0 (0) +Comm time (%) = 6.67572e-05 (0.0392807) +Outpt time (%) = 2.5034e-05 (0.0147303) +Other time (%) = 0.118363 (69.6462) + +Nlocal: 1296 ave 1296 max 1296 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 8243 ave 8243 max 8243 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 810432 ave 810432 max 810432 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 810432 +Ave neighs/atom = 625.333 +Neighbor list builds = 0 +Dangerous builds = 0 + +unfix 1 +unfix 2 +#undump 1 + +### copy lines after this to any input script for elastic calculations ### +## Elastic constants calculations: strain box, measure box stress +## strain x, measure s_x, s_y, s_z, s_yz: +## calculates C11, C12, C13 and C14 + +fix 2 all deform 1 x scale 1.0001 remap x +compute perfx all stress/atom pair +compute fx all reduce sum c_perfx[1] c_perfx[2] c_perfx[3] c_perfx[4] c_perfx[5] c_perfx[6] +thermo_style custom step lx ly lz xy xz yz c_fx[1] c_fx[2] c_fx[3] c_fx[4] c_fx[5] c_fx[6] +WARNING: New thermo_style command, previous thermo_modify settings will be lost (output.cpp:663) +run 10 +Memory usage per processor = 7.17628 Mbytes +Step Lx Ly Lz Xy Xz Yz fx[1] fx[2] fx[3] fx[4] fx[5] fx[6] + 5 25.59438 25.59438 25.59438 0 0 0 -23809505 -23809514 -23809500 -57057.965 -66762.055 -48486.82 + 6 25.594636 25.59438 25.59438 0 0 0 -23809505 -23809514 -23809500 -57057.965 -66762.055 -48486.82 + 7 25.594892 25.59438 25.59438 0 0 0 -23480575 -23788468 -23788455 -57056.822 -66760.719 -48482.06 + 8 25.595148 25.59438 25.59438 0 0 0 -23151645 -23767428 -23767415 -57055.68 -66759.384 -48477.299 + 9 25.595404 25.59438 25.59438 0 0 0 -22822715 -23746393 -23746380 -57054.538 -66758.05 -48472.539 + 10 25.59566 25.59438 25.59438 0 0 0 -22493785 -23725364 -23725351 -57053.397 -66756.716 -48467.778 + 11 25.595916 25.59438 25.59438 0 0 0 -22164855 -23704340 -23704327 -57052.256 -66755.382 -48463.018 + 12 25.596172 25.59438 25.59438 0 0 0 -21835925 -23683322 -23683309 -57051.116 -66754.048 -48458.258 + 13 25.596428 25.59438 25.59438 0 0 0 -21506996 -23662310 -23662296 -57049.976 -66752.714 -48453.499 + 14 25.596684 25.59438 25.59438 0 0 0 -21178067 -23641302 -23641289 -57048.836 -66751.379 -48448.74 + 15 25.59694 25.59438 25.59438 0 0 0 -20849138 -23620300 -23620287 -57047.697 -66750.045 -48443.981 +Loop time of 0.644403 on 1 procs for 10 steps with 1296 atoms + +Pair time (%) = 0.64049 (99.3928) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000681877 (0.105815) +Outpt time (%) = 0.00294185 (0.456523) +Other time (%) = 0.000288963 (0.044842) + +Nlocal: 1296 ave 1296 max 1296 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 8243 ave 8243 max 8243 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 810432 ave 810432 max 810432 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 810432 +Ave neighs/atom = 625.333 +Neighbor list builds = 0 +Dangerous builds = 0 + +## strain z, measure s_z: calculates C33 + +fix 2 all deform 1 z scale 1.0001 remap x +compute perfz all stress/atom pair +compute fz all reduce sum c_perfz[1] c_perfz[2] c_perfz[3] c_perfz[4] c_perfz[5] c_perfz[6] +thermo_style custom step lx ly lz xy xz yz c_fz[1] c_fz[2] c_fz[3] c_fz[4] c_fz[5] c_fz[6] +run 10 +Memory usage per processor = 7.69337 Mbytes +Step Lx Ly Lz Xy Xz Yz fz[1] fz[2] fz[3] fz[4] fz[5] fz[6] + 15 25.59694 25.59438 25.59438 0 0 0 -20520209 -23599304 -23599291 -57046.557 -66748.711 -48439.223 + 16 25.59694 25.59438 25.594636 0 0 0 -20520209 -23599304 -23599291 -57046.557 -66748.711 -48439.223 + 17 25.59694 25.59438 25.594892 0 0 0 -20499216 -23578254 -23270413 -57040.958 -66747.376 -48438.253 + 18 25.59694 25.59438 25.595148 0 0 0 -20478228 -23557209 -22941536 -57035.359 -66746.041 -48437.283 + 19 25.59694 25.59438 25.595404 0 0 0 -20457246 -23536169 -22612658 -57029.76 -66744.706 -48436.313 + 20 25.59694 25.59438 25.59566 0 0 0 -20436270 -23515135 -22283781 -57024.162 -66743.371 -48435.343 + 21 25.59694 25.59438 25.595916 0 0 0 -20415299 -23494106 -21954904 -57018.563 -66742.035 -48434.374 + 22 25.59694 25.59438 25.596172 0 0 0 -20394333 -23473083 -21626027 -57012.964 -66740.7 -48433.404 + 23 25.59694 25.59438 25.596428 0 0 0 -20373373 -23452065 -21297150 -57007.366 -66739.366 -48432.435 + 24 25.59694 25.59438 25.596684 0 0 0 -20352419 -23431053 -20968274 -57001.768 -66738.031 -48431.466 + 25 25.59694 25.59438 25.59694 0 0 0 -20331470 -23410046 -20639397 -56996.17 -66736.696 -48430.497 +Loop time of 0.64448 on 1 procs for 10 steps with 1296 atoms + +Pair time (%) = 0.640578 (99.3945) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000667572 (0.103583) +Outpt time (%) = 0.00293732 (0.455765) +Other time (%) = 0.000297308 (0.0461315) + +Nlocal: 1296 ave 1296 max 1296 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 8243 ave 8243 max 8243 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 810432 ave 810432 max 810432 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 810432 +Ave neighs/atom = 625.333 +Neighbor list builds = 0 +Dangerous builds = 0 + +## strain yz, measure s_yz: calculates C44 + +fix 2 all deform 1 yz erate 0.0001 remap x +compute perfyz all stress/atom pair +compute fyz all reduce sum c_perfyz[1] c_perfyz[2] c_perfyz[3] c_perfyz[4] c_perfyz[5] c_perfyz[6] +thermo_style custom step lx ly lz xy xz yz c_fyz[1] c_fyz[2] c_fyz[3] c_fyz[4] c_fyz[5] c_fyz[6] +run 10 +Memory usage per processor = 8.21046 Mbytes +Step Lx Ly Lz Xy Xz Yz fyz[1] fyz[2] fyz[3] fyz[4] fyz[5] fyz[6] + 25 25.59694 25.59438 25.59694 0 0 0 -20310526 -23389045 -20310521 -56990.572 -66735.361 -48429.528 + 26 25.59694 25.59438 25.59694 0 0 5.1193879e-07 -20310526 -23389045 -20310521 -56990.572 -66735.361 -48429.528 + 27 25.59694 25.59438 25.59694 0 0 1.0238776e-06 -20310526 -23389045 -20310521 -56990.566 -66735.355 -48165.06 + 28 25.59694 25.59438 25.59694 0 0 1.5358164e-06 -20310526 -23389045 -20310521 -56990.561 -66735.349 -47900.593 + 29 25.59694 25.59438 25.59694 0 0 2.0477552e-06 -20310526 -23389045 -20310521 -56990.555 -66735.343 -47636.125 + 30 25.59694 25.59438 25.59694 0 0 2.559694e-06 -20310526 -23389045 -20310521 -56990.549 -66735.337 -47371.657 + 31 25.59694 25.59438 25.59694 0 0 3.0716328e-06 -20310526 -23389045 -20310521 -56990.544 -66735.331 -47107.19 + 32 25.59694 25.59438 25.59694 0 0 3.5835716e-06 -20310526 -23389045 -20310521 -56990.538 -66735.325 -46842.722 + 33 25.59694 25.59438 25.59694 0 0 4.0955103e-06 -20310526 -23389045 -20310521 -56990.532 -66735.319 -46578.254 + 34 25.59694 25.59438 25.59694 0 0 4.6074491e-06 -20310526 -23389045 -20310521 -56990.527 -66735.313 -46313.787 + 35 25.59694 25.59438 25.59694 0 0 5.1193879e-06 -20310526 -23389045 -20310521 -56990.521 -66735.307 -46049.319 +Loop time of 0.644405 on 1 procs for 10 steps with 1296 atoms + +Pair time (%) = 0.640508 (99.3953) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00068593 (0.106444) +Outpt time (%) = 0.0029223 (0.453487) +Other time (%) = 0.000288725 (0.0448049) + +Nlocal: 1296 ave 1296 max 1296 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 8243 ave 8243 max 8243 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 810432 ave 810432 max 810432 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 810432 +Ave neighs/atom = 625.333 +Neighbor list builds = 0 +Dangerous builds = 0 + +## strain xy, measure s_xy: calculates C66 + +fix 2 all deform 1 xy erate 0.0001 remap x +compute perfxy all stress/atom pair +compute fxy all reduce sum c_perfxy[1] c_perfxy[2] c_perfxy[3] c_perfxy[4] c_perfxy[5] c_perfxy[6] +thermo_style custom step lx ly lz xy xz yz c_fxy[1] c_fxy[2] c_fxy[3] c_fxy[4] c_fxy[5] c_fxy[6] +run 10 +Memory usage per processor = 8.72755 Mbytes +Step Lx Ly Lz Xy Xz Yz fxy[1] fxy[2] fxy[3] fxy[4] fxy[5] fxy[6] + 35 25.59694 25.59438 25.59694 0 0 5.1193879e-06 -20310526 -23389045 -20310521 -56990.515 -66735.301 -45784.851 + 36 25.59694 25.59438 25.59694 5.118876e-07 0 5.1193879e-06 -20310526 -23389045 -20310521 -56990.515 -66735.301 -45784.851 + 37 25.59694 25.59438 25.59694 1.0237752e-06 0 5.1193879e-06 -20310526 -23389045 -20310521 -56726.109 -66735.297 -45784.844 + 38 25.59694 25.59438 25.59694 1.5356628e-06 0 5.1193879e-06 -20310526 -23389045 -20310521 -56461.703 -66735.293 -45784.837 + 39 25.59694 25.59438 25.59694 2.0475504e-06 0 5.1193879e-06 -20310526 -23389045 -20310521 -56197.297 -66735.289 -45784.83 + 40 25.59694 25.59438 25.59694 2.559438e-06 0 5.1193879e-06 -20310526 -23389045 -20310521 -55932.891 -66735.285 -45784.823 + 41 25.59694 25.59438 25.59694 3.0713256e-06 0 5.1193879e-06 -20310526 -23389045 -20310521 -55668.485 -66735.281 -45784.816 + 42 25.59694 25.59438 25.59694 3.5832132e-06 0 5.1193879e-06 -20310526 -23389045 -20310521 -55404.079 -66735.277 -45784.809 + 43 25.59694 25.59438 25.59694 4.0951008e-06 0 5.1193879e-06 -20310526 -23389045 -20310521 -55139.672 -66735.273 -45784.802 + 44 25.59694 25.59438 25.59694 4.6069884e-06 0 5.1193879e-06 -20310526 -23389045 -20310521 -54875.266 -66735.269 -45784.795 + 45 25.59694 25.59438 25.59694 5.118876e-06 0 5.1193879e-06 -20310526 -23389045 -20310521 -54610.86 -66735.265 -45784.788 +Loop time of 0.64518 on 1 procs for 10 steps with 1296 atoms + +Pair time (%) = 0.641236 (99.3887) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000692606 (0.107351) +Outpt time (%) = 0.00295544 (0.458079) +Other time (%) = 0.000295639 (0.0458227) + +Nlocal: 1296 ave 1296 max 1296 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 8243 ave 8243 max 8243 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 810432 ave 810432 max 810432 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 810432 +Ave neighs/atom = 625.333 +Neighbor list builds = 0 +Dangerous builds = 0 diff --git a/examples/comb/log.comb.Cu2O.elastic.18Feb13.linux.4 b/examples/comb/log.comb.Cu2O.elastic.18Feb13.linux.4 new file mode 100644 index 000000000..cceba87d9 --- /dev/null +++ b/examples/comb/log.comb.Cu2O.elastic.18Feb13.linux.4 @@ -0,0 +1,315 @@ +LAMMPS (18 Feb 2013) +# Cu2O crystal, qeq on, minimizes, then calculates elastic constants + +units metal +atom_style charge +dimension 3 +boundary p p p + +read_data data.Cu2O + triclinic box = (0 0 0) to (25.62 25.62 25.62) with tilt (0 0 0) + 1 by 2 by 2 MPI processor grid + 1296 atoms +mass 1 63.54 +group type1 type 1 +864 atoms in group type1 +compute charge1 type1 property/atom q +compute q1 type1 reduce ave c_charge1 +mass 2 16.00 +group type2 type 2 +432 atoms in group type2 +compute charge2 type2 property/atom q +compute q2 type2 reduce ave c_charge2 + +velocity all create 1.0 277387 + +pair_style comb +pair_coeff * * ffield.comb Cu O + +neighbor 0.5 bin +neigh_modify every 20 delay 0 check no + +timestep 0.00020 + +thermo_style custom step temp etotal pe evdwl ecoul c_q1 c_q2 lx ly lz vol +thermo_modify norm yes +thermo 1 +fix 1 all nve +fix 2 all qeq/comb 1 0.0001 + +#dump 1 all cfg 1 *.cfg id type xs ys zs q f_2 vx vy vz fx fy fz +#dump_modify 1 element Cu O + +run 2 +Memory usage per processor = 3.94168 Mbytes +Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume + 0 1 -3.8383547 -3.8384838 -1.1478494 -2.6906344 0.7228352 -1.4456704 25.62 25.62 25.62 16816.568 + 1 0.99939067 -3.8453114 -3.8454405 -0.98378996 -2.8616505 0.72283606 -1.4456721 25.62 25.62 25.62 16816.568 + 2 0.9975671 -3.8453114 -3.8454402 -0.98378316 -2.8616571 0.72283727 -1.4456745 25.62 25.62 25.62 16816.568 +Loop time of 0.0779197 on 4 procs for 2 steps with 1296 atoms + +Pair time (%) = 0.0256954 (32.9768) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00067848 (0.870742) +Outpt time (%) = 6.35386e-05 (0.0815436) +Other time (%) = 0.0514823 (66.0709) + +Nlocal: 324 ave 324 max 324 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 4943 ave 4943 max 4943 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 202608 ave 202608 max 202608 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 810432 +Ave neighs/atom = 625.333 +Neighbor list builds = 0 +Dangerous builds = 0 + +unfix 1 +fix 1 all box/relax aniso 0.0 vmax 0.001 +minimize 1.0e-14 1.0e-20 1000 10000 +WARNING: Resetting reneighboring criteria during minimization (min.cpp:173) +Memory usage per processor = 5.27942 Mbytes +Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume + 2 0.9975671 -3.8453114 -3.8454402 -0.98377395 -2.8616663 0.72283727 -1.4456745 25.62 25.62 25.62 16816.568 + 3 0.9975671 -3.8453323 -3.8454611 -0.98048803 -2.8649731 0.72283727 -1.4456745 25.59438 25.59438 25.59438 16766.169 + 4 0.9975671 -3.8453323 -3.8454611 -0.98048803 -2.8649731 0.72283727 -1.4456745 25.59438 25.59438 25.59438 16766.169 +Loop time of 0.202277 on 4 procs for 2 steps with 1296 atoms + +Minimization stats: + Stopping criterion = linesearch alpha is zero + Energy initial, next-to-last, final = + -3.84544021729 -3.84546110694 -3.84546110694 + Force two-norm initial, final = 14.2445 25.7657 + Force max component initial, final = 8.22308 14.8753 + Final line search alpha, max atom move = 1.64125e-08 2.44141e-07 + Iterations, force evaluations = 2 14 + +Pair time (%) = 0.194534 (96.1723) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00576496 (2.85004) +Outpt time (%) = 3.05772e-05 (0.0151165) +Other time (%) = 0.00194705 (0.962565) + +Nlocal: 324 ave 331 max 321 min +Histogram: 1 2 0 0 0 0 0 0 0 1 +Nghost: 4943 ave 4946 max 4936 min +Histogram: 1 0 0 0 0 0 0 0 0 3 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 202608 ave 207074 max 200694 min +Histogram: 1 2 0 0 0 0 0 0 0 1 + +Total # of neighbors = 810432 +Ave neighs/atom = 625.333 +Neighbor list builds = 0 +Dangerous builds = 0 +min_modify dmax 0.2 line quadratic + +unfix 1 +fix 1 all nve +run 1 +Memory usage per processor = 4.25229 Mbytes +Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume + 4 0.9975671 -3.8453323 -3.8454611 -0.98048803 -2.8649731 0.72283983 -1.4456797 25.59438 25.59438 25.59438 16766.169 + 5 0.99455526 -3.8453323 -3.8454607 -0.98046814 -2.8649926 0.72284124 -1.4456825 25.59438 25.59438 25.59438 16766.169 +Loop time of 0.0442772 on 4 procs for 1 steps with 1296 atoms + +Pair time (%) = 0.013078 (29.5366) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000556648 (1.25719) +Outpt time (%) = 3.05772e-05 (0.0690585) +Other time (%) = 0.030612 (69.1372) + +Nlocal: 324 ave 331 max 321 min +Histogram: 1 2 0 0 0 0 0 0 0 1 +Nghost: 4943 ave 4946 max 4936 min +Histogram: 1 0 0 0 0 0 0 0 0 3 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 202608 ave 207074 max 200694 min +Histogram: 1 2 0 0 0 0 0 0 0 1 + +Total # of neighbors = 810432 +Ave neighs/atom = 625.333 +Neighbor list builds = 0 +Dangerous builds = 0 + +unfix 1 +unfix 2 +#undump 1 + +### copy lines after this to any input script for elastic calculations ### +## Elastic constants calculations: strain box, measure box stress +## strain x, measure s_x, s_y, s_z, s_yz: +## calculates C11, C12, C13 and C14 + +fix 2 all deform 1 x scale 1.0001 remap x +compute perfx all stress/atom pair +compute fx all reduce sum c_perfx[1] c_perfx[2] c_perfx[3] c_perfx[4] c_perfx[5] c_perfx[6] +thermo_style custom step lx ly lz xy xz yz c_fx[1] c_fx[2] c_fx[3] c_fx[4] c_fx[5] c_fx[6] +WARNING: New thermo_style command, previous thermo_modify settings will be lost (output.cpp:663) +run 10 +Memory usage per processor = 4.48932 Mbytes +Step Lx Ly Lz Xy Xz Yz fx[1] fx[2] fx[3] fx[4] fx[5] fx[6] + 5 25.59438 25.59438 25.59438 0 0 0 -23809505 -23809514 -23809500 -57057.965 -66762.055 -48486.82 + 6 25.594636 25.59438 25.59438 0 0 0 -23809505 -23809514 -23809500 -57057.965 -66762.055 -48486.82 + 7 25.594892 25.59438 25.59438 0 0 0 -23480575 -23788468 -23788455 -57056.822 -66760.719 -48482.06 + 8 25.595148 25.59438 25.59438 0 0 0 -23151645 -23767428 -23767415 -57055.68 -66759.384 -48477.299 + 9 25.595404 25.59438 25.59438 0 0 0 -22822715 -23746393 -23746380 -57054.538 -66758.05 -48472.539 + 10 25.59566 25.59438 25.59438 0 0 0 -22493785 -23725364 -23725351 -57053.397 -66756.716 -48467.778 + 11 25.595916 25.59438 25.59438 0 0 0 -22164855 -23704340 -23704327 -57052.256 -66755.382 -48463.018 + 12 25.596172 25.59438 25.59438 0 0 0 -21835925 -23683322 -23683309 -57051.116 -66754.048 -48458.258 + 13 25.596428 25.59438 25.59438 0 0 0 -21506996 -23662310 -23662296 -57049.976 -66752.714 -48453.499 + 14 25.596684 25.59438 25.59438 0 0 0 -21178067 -23641302 -23641289 -57048.836 -66751.379 -48448.74 + 15 25.59694 25.59438 25.59438 0 0 0 -20849138 -23620300 -23620287 -57047.697 -66750.045 -48443.981 +Loop time of 0.166247 on 4 procs for 10 steps with 1296 atoms + +Pair time (%) = 0.157497 (94.7364) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00575155 (3.45963) +Outpt time (%) = 0.00286341 (1.72238) +Other time (%) = 0.00013572 (0.0816372) + +Nlocal: 324 ave 331 max 321 min +Histogram: 1 2 0 0 0 0 0 0 0 1 +Nghost: 4943 ave 4946 max 4936 min +Histogram: 1 0 0 0 0 0 0 0 0 3 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 202608 ave 207074 max 200694 min +Histogram: 1 2 0 0 0 0 0 0 0 1 + +Total # of neighbors = 810432 +Ave neighs/atom = 625.333 +Neighbor list builds = 0 +Dangerous builds = 0 + +## strain z, measure s_z: calculates C33 + +fix 2 all deform 1 z scale 1.0001 remap x +compute perfz all stress/atom pair +compute fz all reduce sum c_perfz[1] c_perfz[2] c_perfz[3] c_perfz[4] c_perfz[5] c_perfz[6] +thermo_style custom step lx ly lz xy xz yz c_fz[1] c_fz[2] c_fz[3] c_fz[4] c_fz[5] c_fz[6] +run 10 +Memory usage per processor = 4.96338 Mbytes +Step Lx Ly Lz Xy Xz Yz fz[1] fz[2] fz[3] fz[4] fz[5] fz[6] + 15 25.59694 25.59438 25.59438 0 0 0 -20520209 -23599304 -23599291 -57046.557 -66748.711 -48439.223 + 16 25.59694 25.59438 25.594636 0 0 0 -20520209 -23599304 -23599291 -57046.557 -66748.711 -48439.223 + 17 25.59694 25.59438 25.594892 0 0 0 -20499216 -23578254 -23270413 -57040.958 -66747.376 -48438.253 + 18 25.59694 25.59438 25.595148 0 0 0 -20478228 -23557209 -22941536 -57035.359 -66746.041 -48437.283 + 19 25.59694 25.59438 25.595404 0 0 0 -20457246 -23536169 -22612658 -57029.76 -66744.706 -48436.313 + 20 25.59694 25.59438 25.59566 0 0 0 -20436270 -23515135 -22283781 -57024.162 -66743.371 -48435.343 + 21 25.59694 25.59438 25.595916 0 0 0 -20415299 -23494106 -21954904 -57018.563 -66742.035 -48434.374 + 22 25.59694 25.59438 25.596172 0 0 0 -20394333 -23473083 -21626027 -57012.964 -66740.7 -48433.404 + 23 25.59694 25.59438 25.596428 0 0 0 -20373373 -23452065 -21297150 -57007.366 -66739.366 -48432.435 + 24 25.59694 25.59438 25.596684 0 0 0 -20352419 -23431053 -20968274 -57001.768 -66738.031 -48431.466 + 25 25.59694 25.59438 25.59694 0 0 0 -20331470 -23410046 -20639397 -56996.17 -66736.696 -48430.497 +Loop time of 0.16598 on 4 procs for 10 steps with 1296 atoms + +Pair time (%) = 0.157451 (94.8617) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00552714 (3.33001) +Outpt time (%) = 0.00287336 (1.73115) +Other time (%) = 0.00012809 (0.0771722) + +Nlocal: 324 ave 331 max 321 min +Histogram: 1 2 0 0 0 0 0 0 0 1 +Nghost: 4943 ave 4946 max 4936 min +Histogram: 1 0 0 0 0 0 0 0 0 3 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 202608 ave 207074 max 200694 min +Histogram: 1 2 0 0 0 0 0 0 0 1 + +Total # of neighbors = 810432 +Ave neighs/atom = 625.333 +Neighbor list builds = 0 +Dangerous builds = 0 + +## strain yz, measure s_yz: calculates C44 + +fix 2 all deform 1 yz erate 0.0001 remap x +compute perfyz all stress/atom pair +compute fyz all reduce sum c_perfyz[1] c_perfyz[2] c_perfyz[3] c_perfyz[4] c_perfyz[5] c_perfyz[6] +thermo_style custom step lx ly lz xy xz yz c_fyz[1] c_fyz[2] c_fyz[3] c_fyz[4] c_fyz[5] c_fyz[6] +run 10 +Memory usage per processor = 5.43744 Mbytes +Step Lx Ly Lz Xy Xz Yz fyz[1] fyz[2] fyz[3] fyz[4] fyz[5] fyz[6] + 25 25.59694 25.59438 25.59694 0 0 0 -20310526 -23389045 -20310521 -56990.572 -66735.361 -48429.528 + 26 25.59694 25.59438 25.59694 0 0 5.1193879e-07 -20310526 -23389045 -20310521 -56990.572 -66735.361 -48429.528 + 27 25.59694 25.59438 25.59694 0 0 1.0238776e-06 -20310526 -23389045 -20310521 -56990.566 -66735.355 -48165.06 + 28 25.59694 25.59438 25.59694 0 0 1.5358164e-06 -20310526 -23389045 -20310521 -56990.561 -66735.349 -47900.593 + 29 25.59694 25.59438 25.59694 0 0 2.0477552e-06 -20310526 -23389045 -20310521 -56990.555 -66735.343 -47636.125 + 30 25.59694 25.59438 25.59694 0 0 2.559694e-06 -20310526 -23389045 -20310521 -56990.549 -66735.337 -47371.657 + 31 25.59694 25.59438 25.59694 0 0 3.0716328e-06 -20310526 -23389045 -20310521 -56990.544 -66735.331 -47107.19 + 32 25.59694 25.59438 25.59694 0 0 3.5835716e-06 -20310526 -23389045 -20310521 -56990.538 -66735.325 -46842.722 + 33 25.59694 25.59438 25.59694 0 0 4.0955103e-06 -20310526 -23389045 -20310521 -56990.532 -66735.319 -46578.254 + 34 25.59694 25.59438 25.59694 0 0 4.6074491e-06 -20310526 -23389045 -20310521 -56990.527 -66735.313 -46313.787 + 35 25.59694 25.59438 25.59694 0 0 5.1193879e-06 -20310526 -23389045 -20310521 -56990.521 -66735.307 -46049.319 +Loop time of 0.166387 on 4 procs for 10 steps with 1296 atoms + +Pair time (%) = 0.158143 (95.0453) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00517648 (3.11111) +Outpt time (%) = 0.00292784 (1.75965) +Other time (%) = 0.000139594 (0.0838971) + +Nlocal: 324 ave 331 max 321 min +Histogram: 1 2 0 0 0 0 0 0 0 1 +Nghost: 4943 ave 4946 max 4936 min +Histogram: 1 0 0 0 0 0 0 0 0 3 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 202608 ave 207074 max 200694 min +Histogram: 1 2 0 0 0 0 0 0 0 1 + +Total # of neighbors = 810432 +Ave neighs/atom = 625.333 +Neighbor list builds = 0 +Dangerous builds = 0 + +## strain xy, measure s_xy: calculates C66 + +fix 2 all deform 1 xy erate 0.0001 remap x +compute perfxy all stress/atom pair +compute fxy all reduce sum c_perfxy[1] c_perfxy[2] c_perfxy[3] c_perfxy[4] c_perfxy[5] c_perfxy[6] +thermo_style custom step lx ly lz xy xz yz c_fxy[1] c_fxy[2] c_fxy[3] c_fxy[4] c_fxy[5] c_fxy[6] +run 10 +Memory usage per processor = 5.9115 Mbytes +Step Lx Ly Lz Xy Xz Yz fxy[1] fxy[2] fxy[3] fxy[4] fxy[5] fxy[6] + 35 25.59694 25.59438 25.59694 0 0 5.1193879e-06 -20310526 -23389045 -20310521 -56990.515 -66735.301 -45784.851 + 36 25.59694 25.59438 25.59694 5.118876e-07 0 5.1193879e-06 -20310526 -23389045 -20310521 -56990.515 -66735.301 -45784.851 + 37 25.59694 25.59438 25.59694 1.0237752e-06 0 5.1193879e-06 -20310526 -23389045 -20310521 -56726.109 -66735.297 -45784.844 + 38 25.59694 25.59438 25.59694 1.5356628e-06 0 5.1193879e-06 -20310526 -23389045 -20310521 -56461.703 -66735.293 -45784.837 + 39 25.59694 25.59438 25.59694 2.0475504e-06 0 5.1193879e-06 -20310526 -23389045 -20310521 -56197.297 -66735.289 -45784.83 + 40 25.59694 25.59438 25.59694 2.559438e-06 0 5.1193879e-06 -20310526 -23389045 -20310521 -55932.891 -66735.285 -45784.823 + 41 25.59694 25.59438 25.59694 3.0713256e-06 0 5.1193879e-06 -20310526 -23389045 -20310521 -55668.485 -66735.281 -45784.816 + 42 25.59694 25.59438 25.59694 3.5832132e-06 0 5.1193879e-06 -20310526 -23389045 -20310521 -55404.079 -66735.277 -45784.809 + 43 25.59694 25.59438 25.59694 4.0951008e-06 0 5.1193879e-06 -20310526 -23389045 -20310521 -55139.672 -66735.273 -45784.802 + 44 25.59694 25.59438 25.59694 4.6069884e-06 0 5.1193879e-06 -20310526 -23389045 -20310521 -54875.266 -66735.269 -45784.795 + 45 25.59694 25.59438 25.59694 5.118876e-06 0 5.1193879e-06 -20310526 -23389045 -20310521 -54610.86 -66735.265 -45784.788 +Loop time of 0.166469 on 4 procs for 10 steps with 1296 atoms + +Pair time (%) = 0.160847 (96.6229) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00259542 (1.5591) +Outpt time (%) = 0.00287849 (1.72914) +Other time (%) = 0.000147939 (0.0888686) + +Nlocal: 324 ave 331 max 321 min +Histogram: 1 2 0 0 0 0 0 0 0 1 +Nghost: 4943 ave 4946 max 4936 min +Histogram: 1 0 0 0 0 0 0 0 0 3 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 202608 ave 207074 max 200694 min +Histogram: 1 2 0 0 0 0 0 0 0 1 + +Total # of neighbors = 810432 +Ave neighs/atom = 625.333 +Neighbor list builds = 0 +Dangerous builds = 0 diff --git a/examples/comb/log.comb.HfO2.18Feb13.linux.1 b/examples/comb/log.comb.HfO2.18Feb13.linux.1 new file mode 100644 index 000000000..064e330ed --- /dev/null +++ b/examples/comb/log.comb.HfO2.18Feb13.linux.1 @@ -0,0 +1,259 @@ +LAMMPS (18 Feb 2013) +units metal +atom_style charge +dimension 3 +boundary p p p + +read_data data.m-HfO2 + triclinic box = (0 0 0) to (25.642 25.957 26.4845) with tilt (0 -4.46691 0) + 1 by 1 by 1 MPI processor grid + 1500 atoms +#read_data data.t-HfO2 +#read_data data.c-HfO2 + +mass 1 178.0 +group type1 type 1 +500 atoms in group type1 +compute charge1 type1 property/atom q +compute q1 type1 reduce ave c_charge1 +mass 2 16.00 +group type2 type 2 +1000 atoms in group type2 +compute charge2 type2 property/atom q +compute q2 type2 reduce ave c_charge2 + +pair_style comb +pair_coeff * * ffield.comb Hf O + +neighbor 0.5 bin +neigh_modify every 10 delay 10 check yes + +timestep 0.00020 + +thermo_style custom step temp etotal pe evdwl ecoul press vol lx ly lz xz c_q1 c_q2 +thermo_modify norm yes + +fix 1 all nvt temp 300.0 300.0 0.1 +thermo 1 +run 1 +Memory usage per processor = 9.38262 Mbytes +Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2 + 0 0 -9.5079733 -9.5079733 5.1477526 -14.655726 -137492.1 17627.802 25.642 25.957 26.4845 -4.46691 3.6 -1.8 + 1 0.10158794 -9.5079736 -9.5079867 5.147743 -14.65573 -137441.67 17627.802 25.642 25.957 26.4845 -4.46691 3.6 -1.8 +Loop time of 0.121043 on 1 procs for 1 steps with 1500 atoms + +Pair time (%) = 0.120863 (99.8511) +Neigh time (%) = 0 (0) +Comm time (%) = 8.4877e-05 (0.0701213) +Outpt time (%) = 3.31402e-05 (0.0273788) +Other time (%) = 6.22272e-05 (0.0514091) + +Nlocal: 1500 ave 1500 max 1500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 10100 ave 10100 max 10100 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 1.0375e+06 ave 1.0375e+06 max 1.0375e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1037500 +Ave neighs/atom = 691.667 +Neighbor list builds = 0 +Dangerous builds = 0 +fix 2 all qeq/comb 1 0.003 file fq.out +run 5 +Memory usage per processor = 10.508 Mbytes +Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2 + 1 0.10158794 -9.5079736 -9.5079867 5.147743 -14.65573 -137441.67 17627.802 25.642 25.957 26.4845 -4.46691 3.3487003 -1.6743501 + 2 0.44611424 -10.177672 -10.17773 2.5152099 -12.69294 -408898.04 17627.802 25.642 25.957 26.4845 -4.46691 3.3487003 -1.6743501 + 3 1.1091377 -10.177676 -10.17782 2.5151362 -12.692956 -408487.56 17627.802 25.642 25.957 26.4845 -4.46691 3.3487003 -1.6743501 + 4 2.0744017 -10.177683 -10.177951 2.5150272 -12.692978 -407877.44 17627.802 25.642 25.957 26.4845 -4.46691 3.3487003 -1.6743501 + 5 3.3393343 -10.177692 -10.178123 2.5148832 -12.693006 -407066.63 17627.802 25.642 25.957 26.4845 -4.46691 3.3487003 -1.6743501 + 6 4.9005371 -10.177703 -10.178336 2.5147047 -12.693041 -406053.73 17627.802 25.642 25.957 26.4845 -4.46691 3.3487003 -1.6743501 +Loop time of 0.836517 on 1 procs for 5 steps with 1500 atoms + +Pair time (%) = 0.604237 (72.2325) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000416756 (0.0498204) +Outpt time (%) = 0.000157833 (0.0188679) +Other time (%) = 0.231705 (27.6988) + +Nlocal: 1500 ave 1500 max 1500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 10100 ave 10100 max 10100 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 1.0375e+06 ave 1.0375e+06 max 1.0375e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1037500 +Ave neighs/atom = 691.667 +Neighbor list builds = 0 +Dangerous builds = 0 + +unfix 1 +fix 1 all box/relax aniso 0.0 vmax 0.0002 +minimize 1.0e-12 1.0e-18 1000 10000 +WARNING: Resetting reneighboring criteria during minimization (min.cpp:173) +Memory usage per processor = 11.9842 Mbytes +Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2 + 6 4.9005371 -10.177703 -10.178336 2.5147047 -12.693041 -406053.73 17627.802 25.642 25.957 26.4845 -4.46691 3.3487003 -1.6743501 + 7 4.9005371 -10.179122 -10.179755 2.5134924 -12.693247 -399211.14 17620.846 25.636872 25.952767 26.483664 -4.4667689 3.3487003 -1.6743501 + 8 4.9005371 -10.180516 -10.181149 2.5123069 -12.693456 -392200.95 17613.885 25.631743 25.948534 26.482818 -4.4666263 3.3487003 -1.6743501 + 9 4.9005371 -10.181882 -10.182515 2.5111487 -12.693664 -385024.22 17606.918 25.626615 25.944298 26.481963 -4.4664821 3.3487003 -1.6743501 + 10 4.9005371 -10.18322 -10.183853 2.5100185 -12.693872 -377684.02 17599.945 25.621486 25.940062 26.481097 -4.4663361 3.3487003 -1.6743501 + 11 4.9005371 -10.184531 -10.185164 2.508917 -12.694081 -370183.53 17592.964 25.616358 25.935823 26.48022 -4.4661881 3.3487003 -1.6743501 + 12 4.9005371 -10.18581 -10.186443 2.5078447 -12.694287 -362524.12 17585.976 25.61123 25.931583 26.479331 -4.4660381 3.3487003 -1.6743501 + 13 4.9005371 -10.187061 -10.187694 2.5068022 -12.694496 -354711.13 17578.979 25.606101 25.927341 26.478428 -4.4658859 3.3487003 -1.6743501 + 14 4.9005371 -10.188281 -10.188914 2.5057902 -12.694704 -346745.81 17571.973 25.600973 25.923098 26.477512 -4.4657313 3.3487003 -1.6743501 + 15 4.9005371 -10.189469 -10.190102 2.5048092 -12.694911 -338631.19 17564.957 25.595844 25.918852 26.47658 -4.4655742 3.3487003 -1.6743501 + 16 4.9005371 -10.190627 -10.19126 2.5038597 -12.695119 -330371.37 17557.931 25.590716 25.914603 26.475632 -4.4654143 3.3487003 -1.6743501 + 17 4.9005371 -10.19175 -10.192383 2.5029424 -12.695325 -321967.67 17550.893 25.585588 25.910353 26.474666 -4.4652514 3.3487003 -1.6743501 + 18 4.9005371 -10.19284 -10.193473 2.5020578 -12.695531 -313424.33 17543.842 25.580459 25.906099 26.473681 -4.4650853 3.3487003 -1.6743501 + 19 4.9005371 -10.193897 -10.19453 2.5012064 -12.695737 -304744.97 17536.777 25.575331 25.901843 26.472676 -4.4649157 3.3487003 -1.6743501 + 20 4.9005371 -10.195049 -10.195682 2.5002594 -12.695942 -295752.55 17529.697 25.570202 25.897584 26.471648 -4.4647424 3.3487003 -1.6743501 + 21 4.9005371 -10.196037 -10.19667 2.4994765 -12.696146 -286810.19 17522.602 25.565074 25.893323 26.470598 -4.4645653 3.3487003 -1.6743501 + 22 4.9005371 -10.196988 -10.197621 2.4987283 -12.696349 -277740.46 17515.49 25.559946 25.889059 26.469523 -4.4643839 3.3487003 -1.6743501 + 23 4.9005371 -10.197903 -10.198536 2.4980153 -12.696552 -268547.09 17508.358 25.554817 25.88479 26.468418 -4.4641976 3.3487003 -1.6743501 + 24 4.9005371 -10.198782 -10.199415 2.497338 -12.696753 -259232.88 17501.204 25.549689 25.880518 26.467283 -4.4640061 3.3487003 -1.6743501 + 25 4.9005371 -10.199623 -10.200256 2.4966969 -12.696953 -249801.3 17494.027 25.54456 25.876241 26.466113 -4.4638088 3.3487003 -1.6743501 + 26 4.9005371 -10.200428 -10.201061 2.4960923 -12.697154 -240255.95 17486.823 25.539432 25.87196 26.464906 -4.4636052 3.3487003 -1.6743501 + 27 4.9005371 -10.201196 -10.201829 2.4955247 -12.697353 -230599.57 17479.589 25.534304 25.867673 26.463657 -4.4633945 3.3487003 -1.6743501 + 28 4.9005371 -10.201927 -10.20256 2.4949946 -12.697554 -220836.27 17472.324 25.529175 25.86338 26.462362 -4.4631762 3.3487003 -1.6743501 + 29 4.9005371 -10.20262 -10.203253 2.4945024 -12.697756 -210968.3 17465.022 25.524047 25.85908 26.461016 -4.4629492 3.3487003 -1.6743501 + 30 4.9005371 -10.203281 -10.203914 2.4940484 -12.697962 -201001.66 17457.679 25.518918 25.854774 26.459613 -4.4627126 3.3487003 -1.6743501 + 31 4.9005371 -10.203904 -10.204537 2.4936332 -12.69817 -190935.91 17450.29 25.51379 25.85046 26.458146 -4.4624651 3.3487003 -1.6743501 + 32 4.9005371 -10.204488 -10.205121 2.493257 -12.698378 -180773.29 17442.85 25.508662 25.846136 26.456606 -4.4622054 3.3487003 -1.6743501 + 33 4.9005371 -10.205037 -10.20567 2.4929204 -12.698591 -170517.54 17435.349 25.503533 25.841802 26.454984 -4.4619318 3.3487003 -1.6743501 + 34 4.9005371 -10.205549 -10.206182 2.4926237 -12.698806 -160169.44 17427.781 25.498405 25.837457 26.453266 -4.4616421 3.3487003 -1.6743501 + 35 4.9005371 -10.206023 -10.206656 2.4923673 -12.699023 -149728.79 17420.132 25.493276 25.833098 26.451438 -4.4613337 3.3487003 -1.6743501 + 36 4.9005371 -10.206456 -10.207089 2.4921518 -12.699241 -139194.99 17412.389 25.488148 25.828724 26.44948 -4.4610034 3.3487003 -1.6743501 + 37 4.9005371 -10.206852 -10.207486 2.4919775 -12.699463 -128568.57 17404.534 25.48302 25.824331 26.447367 -4.4606471 3.3487003 -1.6743501 + 38 4.9005371 -10.207211 -10.207844 2.491845 -12.699689 -117845.52 17396.543 25.477891 25.819915 26.445067 -4.4602591 3.3487003 -1.6743501 + 39 4.9005371 -10.20753 -10.208164 2.491755 -12.699918 -107020.01 17388.383 25.472763 25.815472 26.442534 -4.459832 3.3487003 -1.6743501 + 40 4.9005371 -10.207815 -10.208448 2.4917081 -12.700156 -96083.354 17380.008 25.467634 25.810993 26.439708 -4.4593554 3.3487003 -1.6743501 + 41 4.9005371 -10.208062 -10.208695 2.4917053 -12.700401 -85018.286 17371.351 25.462506 25.806467 26.436497 -4.4588137 3.3487003 -1.6743501 + 42 4.9005371 -10.208271 -10.208904 2.491748 -12.700652 -73793.674 17362.307 25.457378 25.801878 26.432756 -4.4581829 3.3487003 -1.6743501 + 43 4.9005371 -10.208446 -10.209079 2.4918382 -12.700917 -62360.119 17352.697 25.452249 25.797196 26.428245 -4.4574219 3.3487003 -1.6743501 + 44 4.9005371 -10.208582 -10.209215 2.491967 -12.701182 -51542.505 17343.008 25.447525 25.792747 26.422948 -4.4565285 3.3487003 -1.6743501 + 45 4.9005371 -10.208681 -10.209314 2.4920939 -12.701408 -43273.049 17334.863 25.44406 25.789315 26.417651 -4.4556351 3.3487003 -1.6743501 + 46 4.9005371 -10.208759 -10.209393 2.4922069 -12.701599 -36997.799 17327.922 25.441576 25.786676 26.412354 -4.4547418 3.3487003 -1.6743501 + 47 4.9005371 -10.208834 -10.209467 2.4923019 -12.701769 -32264.505 17321.909 25.439848 25.784649 26.407057 -4.4538484 3.3487003 -1.6743501 + 48 4.9005371 -10.208909 -10.209542 2.4923792 -12.701921 -28705.843 17316.601 25.438696 25.783087 26.40176 -4.452955 3.3487003 -1.6743501 + 49 4.9005371 -10.208986 -10.209619 2.4924408 -12.70206 -26035.132 17311.825 25.437979 25.781876 26.396463 -4.4520616 3.3487003 -1.6743501 + 50 4.9005371 -10.209067 -10.2097 2.4924894 -12.702189 -24030.259 17307.449 25.437586 25.780929 26.391166 -4.4511682 3.3487003 -1.6743501 + 51 4.9005371 -10.209153 -10.209786 2.4925278 -12.702314 -22521.401 17303.368 25.437435 25.780178 26.385869 -4.4502748 3.3487003 -1.6743501 + 52 4.9005371 -10.209241 -10.209874 2.4925582 -12.702432 -21377.916 17299.506 25.437463 25.779571 26.380573 -4.4493815 3.3487003 -1.6743501 + 53 4.9005371 -10.20933 -10.209963 2.4925827 -12.702546 -20503.155 17295.805 25.437622 25.779072 26.375276 -4.4484881 3.3487003 -1.6743501 + 54 4.9005371 -10.20942 -10.210053 2.4926026 -12.702655 -19825.084 17292.222 25.437876 25.77865 26.369979 -4.4475947 3.3487003 -1.6743501 + 55 4.9005371 -10.20951 -10.210143 2.4926193 -12.702762 -19290.332 17288.725 25.4382 25.778286 26.364682 -4.4467013 3.3487003 -1.6743501 + 56 4.9005371 -10.209601 -10.210234 2.4926335 -12.702867 -18859.558 17285.289 25.438575 25.777963 26.359385 -4.4458079 3.3487003 -1.6743501 + 57 4.9005371 -10.209691 -10.210324 2.4926461 -12.70297 -18503.909 17281.899 25.438986 25.77767 26.354088 -4.4449146 3.3487003 -1.6743501 + 58 4.9005371 -10.209782 -10.210415 2.4926574 -12.703072 -18202.31 17278.541 25.439423 25.777399 26.348791 -4.4440212 3.3487003 -1.6743501 + 59 4.9005371 -10.209872 -10.210505 2.4926678 -12.703173 -17939.44 17275.206 25.439879 25.777144 26.343494 -4.4431278 3.3487003 -1.6743501 + 60 4.9005371 -10.209962 -10.210595 2.4926777 -12.703272 -17704.202 17271.887 25.440348 25.776901 26.338197 -4.4422344 3.3487003 -1.6743501 + 61 4.9005371 -10.210051 -10.210684 2.4926871 -12.703371 -17488.592 17268.581 25.440826 25.776666 26.3329 -4.441341 3.3487003 -1.6743501 + 62 4.9005371 -10.21014 -10.210773 2.4926963 -12.703469 -17286.86 17265.282 25.441311 25.776436 26.327604 -4.4404476 3.3487003 -1.6743501 + 63 4.9005371 -10.210227 -10.21086 2.4927054 -12.703566 -17094.395 17261.99 25.441799 25.776211 26.322307 -4.4395543 3.3487003 -1.6743501 + 64 4.9005371 -10.210317 -10.21095 2.4927143 -12.703664 -16910.273 17258.701 25.442291 25.77599 26.31701 -4.4386609 3.3487003 -1.6743501 + 65 4.9005371 -10.210403 -10.211036 2.4927232 -12.703759 -16729.397 17255.416 25.442785 25.775771 26.311713 -4.4377675 3.3487003 -1.6743501 + 66 4.9005371 -10.210491 -10.211124 2.4927321 -12.703856 -16553.119 17252.132 25.443279 25.775553 26.306416 -4.4368741 3.3487003 -1.6743501 + 67 4.9005371 -10.210578 -10.211211 2.492741 -12.703952 -16378.985 17248.849 25.443775 25.775338 26.301119 -4.4359807 3.3487003 -1.6743501 + 68 4.9005371 -10.210665 -10.211298 2.49275 -12.704048 -16206.061 17245.568 25.44427 25.775123 26.295822 -4.4350874 3.3487003 -1.6743501 + 69 4.9005371 -10.210751 -10.211384 2.492759 -12.704143 -16034.089 17242.287 25.444765 25.77491 26.290525 -4.434194 3.3487003 -1.6743501 + 70 4.9005371 -10.210836 -10.211469 2.4927681 -12.704237 -15862.739 17239.006 25.44526 25.774697 26.285228 -4.4333006 3.3487003 -1.6743501 + 71 4.9005371 -10.210921 -10.211554 2.4927772 -12.704331 -15691.781 17235.726 25.445755 25.774485 26.279931 -4.4324072 3.3487003 -1.6743501 + 72 4.9005371 -10.211005 -10.211638 2.4927864 -12.704424 -15521.058 17232.446 25.44625 25.774275 26.274635 -4.4315138 3.3487003 -1.6743501 + 73 4.9005371 -10.211088 -10.211721 2.4927957 -12.704517 -15350.462 17229.166 25.446743 25.774065 26.269338 -4.4306204 3.3487003 -1.6743501 + 74 4.9005371 -10.211171 -10.211804 2.4928051 -12.704609 -15179.92 17225.886 25.447237 25.773855 26.264041 -4.4297271 3.3487003 -1.6743501 + 75 4.9005371 -10.211253 -10.211887 2.4928145 -12.704701 -15009.382 17222.606 25.447729 25.773647 26.258744 -4.4288337 3.3487003 -1.6743501 + 76 4.9005371 -10.211335 -10.211968 2.492824 -12.704792 -14838.814 17219.326 25.448221 25.773439 26.253447 -4.4279403 3.3487003 -1.6743501 + 77 4.9005371 -10.211416 -10.212049 2.4928336 -12.704883 -14668.193 17216.046 25.448713 25.773232 26.24815 -4.4270469 3.3487003 -1.6743501 + 78 4.9005371 -10.211495 -10.212128 2.4928433 -12.704971 -14496.606 17212.766 25.449203 25.773026 26.242853 -4.4261535 3.3487003 -1.6743501 + 79 4.9005371 -10.211574 -10.212207 2.492853 -12.70506 -14326.218 17209.486 25.449694 25.77282 26.237556 -4.4252602 3.3487003 -1.6743501 + 80 4.9005371 -10.211653 -10.212286 2.4928628 -12.705149 -14155.606 17206.206 25.450183 25.772616 26.232259 -4.4243668 3.3487003 -1.6743501 + 81 4.9005371 -10.211693 -10.212326 2.4928678 -12.705194 -14070.237 17204.566 25.450428 25.772514 26.229611 -4.4239201 3.3487003 -1.6743501 + 82 4.9005371 -10.211712 -10.212345 2.4928703 -12.705216 -14027.539 17203.746 25.45055 25.772463 26.228287 -4.4236967 3.3487003 -1.6743501 + 83 4.9005371 -10.211717 -10.21235 2.4928709 -12.705221 -14016.863 17203.541 25.45058 25.77245 26.227956 -4.4236409 3.3487003 -1.6743501 + 84 4.9005371 -10.21172 -10.212353 2.4928712 -12.705224 -14011.525 17203.438 25.450596 25.772444 26.22779 -4.423613 3.3487003 -1.6743501 + 85 4.9005371 -10.211721 -10.212354 2.4928714 -12.705225 -14008.856 17203.387 25.450603 25.772441 26.227707 -4.423599 3.3487003 -1.6743501 + 86 4.9005371 -10.211721 -10.212354 2.4928714 -12.705225 -14008.69 17203.384 25.450604 25.77244 26.227702 -4.4235981 3.3487003 -1.6743501 + 87 4.9005371 -10.211721 -10.212354 2.4928714 -12.705225 -14008.606 17203.382 25.450604 25.77244 26.2277 -4.4235977 3.3487003 -1.6743501 + 88 4.9005371 -10.211721 -10.212354 2.4928714 -12.705225 -14008.564 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3487003 -1.6743501 + 89 4.9005371 -10.211721 -10.212354 2.4928714 -12.705225 -14008.564 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3487003 -1.6743501 +Loop time of 18.332 on 1 procs for 83 steps with 1500 atoms + +Minimization stats: + Stopping criterion = linesearch alpha is zero + Energy initial, next-to-last, final = + -10.178336106 -10.212354026 -10.212354026 + Force two-norm initial, final = 8831.76 490.29 + Force max component initial, final = 6793.35 484.808 + Final line search alpha, max atom move = 5.03582e-11 2.44141e-08 + Iterations, force evaluations = 83 147 + +Pair time (%) = 18.2365 (99.4787) +Neigh time (%) = 0.036432 (0.198734) +Comm time (%) = 0.0126019 (0.0687423) +Outpt time (%) = 0.00270295 (0.0147444) +Other time (%) = 0.0438213 (0.239042) + +Nlocal: 1500 ave 1500 max 1500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 10100 ave 10100 max 10100 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 1.051e+06 ave 1.051e+06 max 1.051e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1051000 +Ave neighs/atom = 700.667 +Neighbor list builds = 1 +Dangerous builds = 0 +min_modify dmax 0.005 line quadratic + +#dump 1 all cfg 10 *.cfg id type xs ys zs q vx vy vz fx fy fz +#dump_modify 1 element Hf O + +#dump 1 all image 10 image.*.jpg element element # axes yes 0.8 0.02 view 60 -30 +#dump_modify 1 pad 2 element Hf O + +velocity all create 300.1 2398378 +run 10 +Memory usage per processor = 10.5175 Mbytes +Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2 + 89 300.1 -10.173589 -10.212354 2.4928714 -12.705225 -10457.266 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3365845 -1.6682922 + 90 300.1 -10.174236 -10.213001 2.4010801 -12.614081 -16498.516 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3365845 -1.6682922 + 91 300.1 -10.174236 -10.213001 2.4010801 -12.614081 -16498.516 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3365845 -1.6682922 + 92 300.1 -10.174236 -10.213001 2.4010801 -12.614081 -16498.516 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3365845 -1.6682922 + 93 300.1 -10.174236 -10.213001 2.4010801 -12.614081 -16498.516 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3365845 -1.6682922 + 94 300.1 -10.174236 -10.213001 2.4010801 -12.614081 -16498.516 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3365845 -1.6682922 + 95 300.1 -10.174236 -10.213001 2.4010801 -12.614081 -16498.516 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3365845 -1.6682922 + 96 300.1 -10.174236 -10.213001 2.4010801 -12.614081 -16498.516 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3365845 -1.6682922 + 97 300.1 -10.174236 -10.213001 2.4010801 -12.614081 -16498.516 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3365845 -1.6682922 + 98 300.1 -10.174236 -10.213001 2.4010801 -12.614081 -16498.516 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3365845 -1.6682922 + 99 300.1 -10.174236 -10.213001 2.4010801 -12.614081 -16498.516 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3365845 -1.6682922 +Loop time of 1.70632 on 1 procs for 10 steps with 1500 atoms + +Pair time (%) = 1.23247 (72.23) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000850201 (0.0498267) +Outpt time (%) = 0.000328779 (0.0192684) +Other time (%) = 0.472666 (27.701) + +Nlocal: 1500 ave 1500 max 1500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 10100 ave 10100 max 10100 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 1.0585e+06 ave 1.0585e+06 max 1.0585e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1058500 +Ave neighs/atom = 705.667 +Neighbor list builds = 0 +Dangerous builds = 0 diff --git a/examples/comb/log.comb.HfO2.18Feb13.linux.4 b/examples/comb/log.comb.HfO2.18Feb13.linux.4 new file mode 100644 index 000000000..0952bcae7 --- /dev/null +++ b/examples/comb/log.comb.HfO2.18Feb13.linux.4 @@ -0,0 +1,259 @@ +LAMMPS (18 Feb 2013) +units metal +atom_style charge +dimension 3 +boundary p p p + +read_data data.m-HfO2 + triclinic box = (0 0 0) to (25.642 25.957 26.4845) with tilt (0 -4.46691 0) + 1 by 2 by 2 MPI processor grid + 1500 atoms +#read_data data.t-HfO2 +#read_data data.c-HfO2 + +mass 1 178.0 +group type1 type 1 +500 atoms in group type1 +compute charge1 type1 property/atom q +compute q1 type1 reduce ave c_charge1 +mass 2 16.00 +group type2 type 2 +1000 atoms in group type2 +compute charge2 type2 property/atom q +compute q2 type2 reduce ave c_charge2 + +pair_style comb +pair_coeff * * ffield.comb Hf O + +neighbor 0.5 bin +neigh_modify every 10 delay 10 check yes + +timestep 0.00020 + +thermo_style custom step temp etotal pe evdwl ecoul press vol lx ly lz xz c_q1 c_q2 +thermo_modify norm yes + +fix 1 all nvt temp 300.0 300.0 0.1 +thermo 1 +run 1 +Memory usage per processor = 3.77333 Mbytes +Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2 + 0 0 -9.5079733 -9.5079733 5.1477526 -14.655726 -137492.1 17627.802 25.642 25.957 26.4845 -4.46691 3.6 -1.8 + 1 0.10158794 -9.5079736 -9.5079867 5.147743 -14.65573 -137441.67 17627.802 25.642 25.957 26.4845 -4.46691 3.6 -1.8 +Loop time of 0.031365 on 4 procs for 1 steps with 1500 atoms + +Pair time (%) = 0.0307955 (98.1844) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000482798 (1.53929) +Outpt time (%) = 3.77297e-05 (0.120293) +Other time (%) = 4.89354e-05 (0.156019) + +Nlocal: 375 ave 375 max 375 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 6075 ave 6075 max 6075 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 259375 ave 259375 max 259375 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1037500 +Ave neighs/atom = 691.667 +Neighbor list builds = 0 +Dangerous builds = 0 +fix 2 all qeq/comb 1 0.003 file fq.out +run 5 +Memory usage per processor = 4.3231 Mbytes +Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2 + 1 0.10158794 -9.5079736 -9.5079867 5.147743 -14.65573 -137441.67 17627.802 25.642 25.957 26.4845 -4.46691 3.3487003 -1.6743501 + 2 0.44611424 -10.177672 -10.17773 2.5152099 -12.69294 -408898.04 17627.802 25.642 25.957 26.4845 -4.46691 3.3487003 -1.6743501 + 3 1.1091377 -10.177676 -10.17782 2.5151362 -12.692956 -408487.56 17627.802 25.642 25.957 26.4845 -4.46691 3.3487003 -1.6743501 + 4 2.0744017 -10.177683 -10.177951 2.5150272 -12.692978 -407877.44 17627.802 25.642 25.957 26.4845 -4.46691 3.3487003 -1.6743501 + 5 3.3393343 -10.177692 -10.178123 2.5148832 -12.693006 -407066.63 17627.802 25.642 25.957 26.4845 -4.46691 3.3487003 -1.6743501 + 6 4.9005371 -10.177703 -10.178336 2.5147047 -12.693041 -406053.73 17627.802 25.642 25.957 26.4845 -4.46691 3.3487003 -1.6743501 +Loop time of 0.21711 on 4 procs for 5 steps with 1500 atoms + +Pair time (%) = 0.154565 (71.1923) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00278312 (1.2819) +Outpt time (%) = 0.000246465 (0.113521) +Other time (%) = 0.0595148 (27.4123) + +Nlocal: 375 ave 375 max 375 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 6075 ave 6075 max 6075 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 259375 ave 259375 max 259375 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1037500 +Ave neighs/atom = 691.667 +Neighbor list builds = 0 +Dangerous builds = 0 + +unfix 1 +fix 1 all box/relax aniso 0.0 vmax 0.0002 +minimize 1.0e-12 1.0e-18 1000 10000 +WARNING: Resetting reneighboring criteria during minimization (min.cpp:173) +Memory usage per processor = 5.03804 Mbytes +Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2 + 6 4.9005371 -10.177703 -10.178336 2.5147047 -12.693041 -406053.73 17627.802 25.642 25.957 26.4845 -4.46691 3.3487003 -1.6743501 + 7 4.9005371 -10.179122 -10.179755 2.5134924 -12.693247 -399211.14 17620.846 25.636872 25.952767 26.483664 -4.4667689 3.3487003 -1.6743501 + 8 4.9005371 -10.180516 -10.181149 2.5123069 -12.693456 -392200.95 17613.885 25.631743 25.948534 26.482818 -4.4666263 3.3487003 -1.6743501 + 9 4.9005371 -10.181882 -10.182515 2.5111487 -12.693664 -385024.22 17606.918 25.626615 25.944298 26.481963 -4.4664821 3.3487003 -1.6743501 + 10 4.9005371 -10.18322 -10.183853 2.5100185 -12.693872 -377684.02 17599.945 25.621486 25.940062 26.481097 -4.4663361 3.3487003 -1.6743501 + 11 4.9005371 -10.184531 -10.185164 2.508917 -12.694081 -370183.53 17592.964 25.616358 25.935823 26.48022 -4.4661881 3.3487003 -1.6743501 + 12 4.9005371 -10.18581 -10.186443 2.5078447 -12.694287 -362524.12 17585.976 25.61123 25.931583 26.479331 -4.4660381 3.3487003 -1.6743501 + 13 4.9005371 -10.187061 -10.187694 2.5068022 -12.694496 -354711.13 17578.979 25.606101 25.927341 26.478428 -4.4658859 3.3487003 -1.6743501 + 14 4.9005371 -10.188281 -10.188914 2.5057902 -12.694704 -346745.81 17571.973 25.600973 25.923098 26.477512 -4.4657313 3.3487003 -1.6743501 + 15 4.9005371 -10.189469 -10.190102 2.5048092 -12.694911 -338631.19 17564.957 25.595844 25.918852 26.47658 -4.4655742 3.3487003 -1.6743501 + 16 4.9005371 -10.190627 -10.19126 2.5038597 -12.695119 -330371.37 17557.931 25.590716 25.914603 26.475632 -4.4654143 3.3487003 -1.6743501 + 17 4.9005371 -10.19175 -10.192383 2.5029424 -12.695325 -321967.67 17550.893 25.585588 25.910353 26.474666 -4.4652514 3.3487003 -1.6743501 + 18 4.9005371 -10.19284 -10.193473 2.5020578 -12.695531 -313424.33 17543.842 25.580459 25.906099 26.473681 -4.4650853 3.3487003 -1.6743501 + 19 4.9005371 -10.193897 -10.19453 2.5012064 -12.695737 -304744.97 17536.777 25.575331 25.901843 26.472676 -4.4649157 3.3487003 -1.6743501 + 20 4.9005371 -10.195049 -10.195682 2.5002594 -12.695942 -295752.55 17529.697 25.570202 25.897584 26.471648 -4.4647424 3.3487003 -1.6743501 + 21 4.9005371 -10.196037 -10.19667 2.4994765 -12.696146 -286810.19 17522.602 25.565074 25.893323 26.470598 -4.4645653 3.3487003 -1.6743501 + 22 4.9005371 -10.196988 -10.197621 2.4987283 -12.696349 -277740.46 17515.49 25.559946 25.889059 26.469523 -4.4643839 3.3487003 -1.6743501 + 23 4.9005371 -10.197903 -10.198536 2.4980153 -12.696552 -268547.09 17508.358 25.554817 25.88479 26.468418 -4.4641976 3.3487003 -1.6743501 + 24 4.9005371 -10.198782 -10.199415 2.497338 -12.696753 -259232.88 17501.204 25.549689 25.880518 26.467283 -4.4640061 3.3487003 -1.6743501 + 25 4.9005371 -10.199623 -10.200256 2.4966969 -12.696953 -249801.3 17494.027 25.54456 25.876241 26.466113 -4.4638088 3.3487003 -1.6743501 + 26 4.9005371 -10.200428 -10.201061 2.4960923 -12.697154 -240255.95 17486.823 25.539432 25.87196 26.464906 -4.4636052 3.3487003 -1.6743501 + 27 4.9005371 -10.201196 -10.201829 2.4955247 -12.697353 -230599.57 17479.589 25.534304 25.867673 26.463657 -4.4633945 3.3487003 -1.6743501 + 28 4.9005371 -10.201927 -10.20256 2.4949946 -12.697554 -220836.27 17472.324 25.529175 25.86338 26.462362 -4.4631762 3.3487003 -1.6743501 + 29 4.9005371 -10.20262 -10.203253 2.4945024 -12.697756 -210968.3 17465.022 25.524047 25.85908 26.461016 -4.4629492 3.3487003 -1.6743501 + 30 4.9005371 -10.203281 -10.203914 2.4940484 -12.697962 -201001.66 17457.679 25.518918 25.854774 26.459613 -4.4627126 3.3487003 -1.6743501 + 31 4.9005371 -10.203904 -10.204537 2.4936332 -12.69817 -190935.91 17450.29 25.51379 25.85046 26.458146 -4.4624651 3.3487003 -1.6743501 + 32 4.9005371 -10.204488 -10.205121 2.493257 -12.698378 -180773.29 17442.85 25.508662 25.846136 26.456606 -4.4622054 3.3487003 -1.6743501 + 33 4.9005371 -10.205037 -10.20567 2.4929204 -12.698591 -170517.54 17435.349 25.503533 25.841802 26.454984 -4.4619318 3.3487003 -1.6743501 + 34 4.9005371 -10.205549 -10.206182 2.4926237 -12.698806 -160169.44 17427.781 25.498405 25.837457 26.453266 -4.4616421 3.3487003 -1.6743501 + 35 4.9005371 -10.206023 -10.206656 2.4923673 -12.699023 -149728.79 17420.132 25.493276 25.833098 26.451438 -4.4613337 3.3487003 -1.6743501 + 36 4.9005371 -10.206456 -10.207089 2.4921518 -12.699241 -139194.99 17412.389 25.488148 25.828724 26.44948 -4.4610034 3.3487003 -1.6743501 + 37 4.9005371 -10.206852 -10.207486 2.4919775 -12.699463 -128568.57 17404.534 25.48302 25.824331 26.447367 -4.4606471 3.3487003 -1.6743501 + 38 4.9005371 -10.207211 -10.207844 2.491845 -12.699689 -117845.52 17396.543 25.477891 25.819915 26.445067 -4.4602591 3.3487003 -1.6743501 + 39 4.9005371 -10.20753 -10.208164 2.491755 -12.699918 -107020.01 17388.383 25.472763 25.815472 26.442534 -4.459832 3.3487003 -1.6743501 + 40 4.9005371 -10.207815 -10.208448 2.4917081 -12.700156 -96083.354 17380.008 25.467634 25.810993 26.439708 -4.4593554 3.3487003 -1.6743501 + 41 4.9005371 -10.208062 -10.208695 2.4917053 -12.700401 -85018.286 17371.351 25.462506 25.806467 26.436497 -4.4588137 3.3487003 -1.6743501 + 42 4.9005371 -10.208271 -10.208904 2.491748 -12.700652 -73793.674 17362.307 25.457378 25.801878 26.432756 -4.4581829 3.3487003 -1.6743501 + 43 4.9005371 -10.208446 -10.209079 2.4918382 -12.700917 -62360.119 17352.697 25.452249 25.797196 26.428245 -4.4574219 3.3487003 -1.6743501 + 44 4.9005371 -10.208582 -10.209215 2.491967 -12.701182 -51542.505 17343.008 25.447525 25.792747 26.422948 -4.4565285 3.3487003 -1.6743501 + 45 4.9005371 -10.208681 -10.209314 2.4920939 -12.701408 -43273.049 17334.863 25.44406 25.789315 26.417651 -4.4556351 3.3487003 -1.6743501 + 46 4.9005371 -10.208759 -10.209393 2.4922069 -12.701599 -36997.799 17327.922 25.441576 25.786676 26.412354 -4.4547418 3.3487003 -1.6743501 + 47 4.9005371 -10.208834 -10.209467 2.4923019 -12.701769 -32264.505 17321.909 25.439848 25.784649 26.407057 -4.4538484 3.3487003 -1.6743501 + 48 4.9005371 -10.208909 -10.209542 2.4923792 -12.701921 -28705.843 17316.601 25.438696 25.783087 26.40176 -4.452955 3.3487003 -1.6743501 + 49 4.9005371 -10.208986 -10.209619 2.4924408 -12.70206 -26035.132 17311.825 25.437979 25.781876 26.396463 -4.4520616 3.3487003 -1.6743501 + 50 4.9005371 -10.209067 -10.2097 2.4924894 -12.702189 -24030.259 17307.449 25.437586 25.780929 26.391166 -4.4511682 3.3487003 -1.6743501 + 51 4.9005371 -10.209153 -10.209786 2.4925278 -12.702314 -22521.401 17303.368 25.437435 25.780178 26.385869 -4.4502748 3.3487003 -1.6743501 + 52 4.9005371 -10.209241 -10.209874 2.4925582 -12.702432 -21377.916 17299.506 25.437463 25.779571 26.380573 -4.4493815 3.3487003 -1.6743501 + 53 4.9005371 -10.20933 -10.209963 2.4925827 -12.702546 -20503.155 17295.805 25.437622 25.779072 26.375276 -4.4484881 3.3487003 -1.6743501 + 54 4.9005371 -10.20942 -10.210053 2.4926026 -12.702655 -19825.084 17292.222 25.437876 25.77865 26.369979 -4.4475947 3.3487003 -1.6743501 + 55 4.9005371 -10.20951 -10.210143 2.4926193 -12.702762 -19290.332 17288.725 25.4382 25.778286 26.364682 -4.4467013 3.3487003 -1.6743501 + 56 4.9005371 -10.209601 -10.210234 2.4926335 -12.702867 -18859.558 17285.289 25.438575 25.777963 26.359385 -4.4458079 3.3487003 -1.6743501 + 57 4.9005371 -10.209691 -10.210324 2.4926461 -12.70297 -18503.909 17281.899 25.438986 25.77767 26.354088 -4.4449146 3.3487003 -1.6743501 + 58 4.9005371 -10.209782 -10.210415 2.4926574 -12.703072 -18202.31 17278.541 25.439423 25.777399 26.348791 -4.4440212 3.3487003 -1.6743501 + 59 4.9005371 -10.209872 -10.210505 2.4926678 -12.703173 -17939.44 17275.206 25.439879 25.777144 26.343494 -4.4431278 3.3487003 -1.6743501 + 60 4.9005371 -10.209962 -10.210595 2.4926777 -12.703272 -17704.202 17271.887 25.440348 25.776901 26.338197 -4.4422344 3.3487003 -1.6743501 + 61 4.9005371 -10.210051 -10.210684 2.4926871 -12.703371 -17488.592 17268.581 25.440826 25.776666 26.3329 -4.441341 3.3487003 -1.6743501 + 62 4.9005371 -10.21014 -10.210773 2.4926963 -12.703469 -17286.86 17265.282 25.441311 25.776436 26.327604 -4.4404476 3.3487003 -1.6743501 + 63 4.9005371 -10.210227 -10.21086 2.4927054 -12.703566 -17094.395 17261.99 25.441799 25.776211 26.322307 -4.4395543 3.3487003 -1.6743501 + 64 4.9005371 -10.210317 -10.21095 2.4927143 -12.703664 -16910.273 17258.701 25.442291 25.77599 26.31701 -4.4386609 3.3487003 -1.6743501 + 65 4.9005371 -10.210403 -10.211036 2.4927232 -12.703759 -16729.397 17255.416 25.442785 25.775771 26.311713 -4.4377675 3.3487003 -1.6743501 + 66 4.9005371 -10.210491 -10.211124 2.4927321 -12.703856 -16553.119 17252.132 25.443279 25.775553 26.306416 -4.4368741 3.3487003 -1.6743501 + 67 4.9005371 -10.210578 -10.211211 2.492741 -12.703952 -16378.985 17248.849 25.443775 25.775338 26.301119 -4.4359807 3.3487003 -1.6743501 + 68 4.9005371 -10.210665 -10.211298 2.49275 -12.704048 -16206.061 17245.568 25.44427 25.775123 26.295822 -4.4350874 3.3487003 -1.6743501 + 69 4.9005371 -10.210751 -10.211384 2.492759 -12.704143 -16034.089 17242.287 25.444765 25.77491 26.290525 -4.434194 3.3487003 -1.6743501 + 70 4.9005371 -10.210836 -10.211469 2.4927681 -12.704237 -15862.739 17239.006 25.44526 25.774697 26.285228 -4.4333006 3.3487003 -1.6743501 + 71 4.9005371 -10.210921 -10.211554 2.4927772 -12.704331 -15691.781 17235.726 25.445755 25.774485 26.279931 -4.4324072 3.3487003 -1.6743501 + 72 4.9005371 -10.211005 -10.211638 2.4927864 -12.704424 -15521.058 17232.446 25.44625 25.774275 26.274635 -4.4315138 3.3487003 -1.6743501 + 73 4.9005371 -10.211088 -10.211721 2.4927957 -12.704517 -15350.462 17229.166 25.446743 25.774065 26.269338 -4.4306204 3.3487003 -1.6743501 + 74 4.9005371 -10.211171 -10.211804 2.4928051 -12.704609 -15179.92 17225.886 25.447237 25.773855 26.264041 -4.4297271 3.3487003 -1.6743501 + 75 4.9005371 -10.211253 -10.211887 2.4928145 -12.704701 -15009.382 17222.606 25.447729 25.773647 26.258744 -4.4288337 3.3487003 -1.6743501 + 76 4.9005371 -10.211335 -10.211968 2.492824 -12.704792 -14838.814 17219.326 25.448221 25.773439 26.253447 -4.4279403 3.3487003 -1.6743501 + 77 4.9005371 -10.211416 -10.212049 2.4928336 -12.704883 -14668.193 17216.046 25.448713 25.773232 26.24815 -4.4270469 3.3487003 -1.6743501 + 78 4.9005371 -10.211495 -10.212128 2.4928433 -12.704971 -14496.606 17212.766 25.449203 25.773026 26.242853 -4.4261535 3.3487003 -1.6743501 + 79 4.9005371 -10.211574 -10.212207 2.492853 -12.70506 -14326.218 17209.486 25.449694 25.77282 26.237556 -4.4252602 3.3487003 -1.6743501 + 80 4.9005371 -10.211653 -10.212286 2.4928628 -12.705149 -14155.606 17206.206 25.450183 25.772616 26.232259 -4.4243668 3.3487003 -1.6743501 + 81 4.9005371 -10.211693 -10.212326 2.4928678 -12.705194 -14070.237 17204.566 25.450428 25.772514 26.229611 -4.4239201 3.3487003 -1.6743501 + 82 4.9005371 -10.211712 -10.212345 2.4928703 -12.705216 -14027.539 17203.746 25.45055 25.772463 26.228287 -4.4236967 3.3487003 -1.6743501 + 83 4.9005371 -10.211717 -10.21235 2.4928709 -12.705221 -14016.863 17203.541 25.45058 25.77245 26.227956 -4.4236409 3.3487003 -1.6743501 + 84 4.9005371 -10.21172 -10.212353 2.4928712 -12.705224 -14011.525 17203.438 25.450596 25.772444 26.22779 -4.423613 3.3487003 -1.6743501 + 85 4.9005371 -10.211721 -10.212354 2.4928714 -12.705225 -14008.856 17203.387 25.450603 25.772441 26.227707 -4.423599 3.3487003 -1.6743501 + 86 4.9005371 -10.211721 -10.212354 2.4928714 -12.705225 -14008.69 17203.384 25.450604 25.77244 26.227702 -4.4235981 3.3487003 -1.6743501 + 87 4.9005371 -10.211721 -10.212354 2.4928714 -12.705225 -14008.606 17203.382 25.450604 25.77244 26.2277 -4.4235977 3.3487003 -1.6743501 + 88 4.9005371 -10.211721 -10.212354 2.4928714 -12.705225 -14008.564 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3487003 -1.6743501 + 89 4.9005371 -10.211721 -10.212354 2.4928714 -12.705225 -14008.564 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3487003 -1.6743501 +Loop time of 4.8661 on 4 procs for 83 steps with 1500 atoms + +Minimization stats: + Stopping criterion = linesearch alpha is zero + Energy initial, next-to-last, final = + -10.178336106 -10.212354026 -10.212354026 + Force two-norm initial, final = 8831.76 490.29 + Force max component initial, final = 6793.35 484.808 + Final line search alpha, max atom move = 5.03582e-11 2.44141e-08 + Iterations, force evaluations = 83 147 + +Pair time (%) = 4.62397 (95.024) +Neigh time (%) = 0.00863427 (0.177437) +Comm time (%) = 0.200844 (4.12742) +Outpt time (%) = 0.00380659 (0.0782267) +Other time (%) = 0.0288506 (0.592889) + +Nlocal: 375 ave 375 max 375 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 6075 ave 6075 max 6075 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 262750 ave 262750 max 262750 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1051000 +Ave neighs/atom = 700.667 +Neighbor list builds = 1 +Dangerous builds = 0 +min_modify dmax 0.005 line quadratic + +#dump 1 all cfg 10 *.cfg id type xs ys zs q vx vy vz fx fy fz +#dump_modify 1 element Hf O + +#dump 1 all image 10 image.*.jpg element element # axes yes 0.8 0.02 view 60 -30 +#dump_modify 1 pad 2 element Hf O + +velocity all create 300.1 2398378 +run 10 +Memory usage per processor = 4.32835 Mbytes +Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2 + 89 300.1 -10.173589 -10.212354 2.4928714 -12.705225 -10457.266 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3365845 -1.6682922 + 90 300.1 -10.174236 -10.213001 2.4010801 -12.614081 -16498.516 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3365845 -1.6682922 + 91 300.1 -10.174236 -10.213001 2.4010801 -12.614081 -16498.516 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3365845 -1.6682922 + 92 300.1 -10.174236 -10.213001 2.4010801 -12.614081 -16498.516 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3365845 -1.6682922 + 93 300.1 -10.174236 -10.213001 2.4010801 -12.614081 -16498.516 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3365845 -1.6682922 + 94 300.1 -10.174236 -10.213001 2.4010801 -12.614081 -16498.516 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3365845 -1.6682922 + 95 300.1 -10.174236 -10.213001 2.4010801 -12.614081 -16498.516 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3365845 -1.6682922 + 96 300.1 -10.174236 -10.213001 2.4010801 -12.614081 -16498.516 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3365845 -1.6682922 + 97 300.1 -10.174236 -10.213001 2.4010801 -12.614081 -16498.516 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3365845 -1.6682922 + 98 300.1 -10.174236 -10.213001 2.4010801 -12.614081 -16498.516 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3365845 -1.6682922 + 99 300.1 -10.174236 -10.213001 2.4010801 -12.614081 -16498.516 17203.381 25.450604 25.77244 26.227698 -4.4235975 3.3365845 -1.6682922 +Loop time of 0.449717 on 4 procs for 10 steps with 1500 atoms + +Pair time (%) = 0.312709 (69.5346) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0134462 (2.98991) +Outpt time (%) = 0.000474274 (0.105461) +Other time (%) = 0.123088 (27.37) + +Nlocal: 375 ave 375 max 375 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 6075 ave 6075 max 6075 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 264625 ave 264625 max 264625 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1058500 +Ave neighs/atom = 705.667 +Neighbor list builds = 0 +Dangerous builds = 0 diff --git a/examples/comb/log.comb.Si.18Feb13.linux.1 b/examples/comb/log.comb.Si.18Feb13.linux.1 new file mode 100644 index 000000000..fa2492e47 --- /dev/null +++ b/examples/comb/log.comb.Si.18Feb13.linux.1 @@ -0,0 +1,73 @@ +LAMMPS (18 Feb 2013) +# Pure Si crystal, structure created by LAMMPS, qeq off + +units metal +atom_style charge +dimension 3 +boundary p p p + +lattice diamond 5.43 +Lattice spacing in x,y,z = 5.43 5.43 5.43 +region box block 0 4 0 4 0 4 +create_box 1 box +Created orthogonal box = (0 0 0) to (21.72 21.72 21.72) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 512 atoms +mass 1 29.0 + +pair_style comb +pair_coeff * * ffield.comb Si + +neighbor 0.5 bin +neigh_modify every 1 delay 1 check yes + +fix 1 all nve +timestep 0.00020 + +thermo_style custom step temp etotal pe evdwl ecoul press vol lx ly lz xz +thermo_modify norm yes +velocity all create 10.1 2398378 +thermo 1 + +#dump 1 all cfg 10 *.cfg id type xs ys zs q vx vy vz fx fy fz +#dump_modify 1 append yes element Si + +#dump 1 all image 10 image.*.jpg element element # axes yes 0.8 0.02 view 60 -30 +#dump_modify 1 pad 2 element Si + +run 10 +Memory usage per processor = 4.10655 Mbytes +Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz + 0 10.1 -4.6284152 -4.6297182 -4.6297182 0 1140.7851 10246.592 21.72 21.72 21.72 0 + 1 10.097843 -4.6284152 -4.6297179 -4.6297179 0 1140.8131 10246.592 21.72 21.72 21.72 0 + 2 10.091376 -4.6284152 -4.6297171 -4.6297171 0 1140.8972 10246.592 21.72 21.72 21.72 0 + 3 10.080606 -4.6284152 -4.6297157 -4.6297157 0 1141.0373 10246.592 21.72 21.72 21.72 0 + 4 10.065546 -4.6284152 -4.6297137 -4.6297137 0 1141.233 10246.592 21.72 21.72 21.72 0 + 5 10.046214 -4.6284152 -4.6297113 -4.6297113 0 1141.4842 10246.592 21.72 21.72 21.72 0 + 6 10.022634 -4.6284152 -4.6297082 -4.6297082 0 1141.7906 10246.592 21.72 21.72 21.72 0 + 7 9.9948348 -4.6284152 -4.6297046 -4.6297046 0 1142.1515 10246.592 21.72 21.72 21.72 0 + 8 9.9628496 -4.6284152 -4.6297005 -4.6297005 0 1142.5666 10246.592 21.72 21.72 21.72 0 + 9 9.9267173 -4.6284152 -4.6296958 -4.6296958 0 1143.0353 10246.592 21.72 21.72 21.72 0 + 10 9.8864817 -4.6284152 -4.6296906 -4.6296906 0 1143.5568 10246.592 21.72 21.72 21.72 0 +Loop time of 0.134755 on 1 procs for 10 steps with 512 atoms + +Pair time (%) = 0.134076 (99.4959) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000367403 (0.272645) +Outpt time (%) = 0.000136852 (0.101556) +Other time (%) = 0.000174999 (0.129865) + +Nlocal: 512 ave 512 max 512 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 4861 ave 4861 max 4861 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 212992 ave 212992 max 212992 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 212992 +Ave neighs/atom = 416 +Neighbor list builds = 0 +Dangerous builds = 0 diff --git a/examples/comb/log.comb.Si.18Feb13.linux.4 b/examples/comb/log.comb.Si.18Feb13.linux.4 new file mode 100644 index 000000000..c9c3e7066 --- /dev/null +++ b/examples/comb/log.comb.Si.18Feb13.linux.4 @@ -0,0 +1,73 @@ +LAMMPS (18 Feb 2013) +# Pure Si crystal, structure created by LAMMPS, qeq off + +units metal +atom_style charge +dimension 3 +boundary p p p + +lattice diamond 5.43 +Lattice spacing in x,y,z = 5.43 5.43 5.43 +region box block 0 4 0 4 0 4 +create_box 1 box +Created orthogonal box = (0 0 0) to (21.72 21.72 21.72) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 512 atoms +mass 1 29.0 + +pair_style comb +pair_coeff * * ffield.comb Si + +neighbor 0.5 bin +neigh_modify every 1 delay 1 check yes + +fix 1 all nve +timestep 0.00020 + +thermo_style custom step temp etotal pe evdwl ecoul press vol lx ly lz xz +thermo_modify norm yes +velocity all create 10.1 2398378 +thermo 1 + +#dump 1 all cfg 10 *.cfg id type xs ys zs q vx vy vz fx fy fz +#dump_modify 1 append yes element Si + +#dump 1 all image 10 image.*.jpg element element # axes yes 0.8 0.02 view 60 -30 +#dump_modify 1 pad 2 element Si + +run 10 +Memory usage per processor = 3.2561 Mbytes +Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz + 0 10.1 -4.6284152 -4.6297182 -4.6297182 0 1140.7851 10246.592 21.72 21.72 21.72 0 + 1 10.097841 -4.6284152 -4.6297179 -4.6297179 0 1140.8134 10246.592 21.72 21.72 21.72 0 + 2 10.091367 -4.6284152 -4.6297171 -4.6297171 0 1140.8983 10246.592 21.72 21.72 21.72 0 + 3 10.080586 -4.6284152 -4.6297157 -4.6297157 0 1141.0397 10246.592 21.72 21.72 21.72 0 + 4 10.065511 -4.6284152 -4.6297137 -4.6297137 0 1141.2373 10246.592 21.72 21.72 21.72 0 + 5 10.046161 -4.6284152 -4.6297112 -4.6297112 0 1141.4909 10246.592 21.72 21.72 21.72 0 + 6 10.02256 -4.6284152 -4.6297082 -4.6297082 0 1141.8001 10246.592 21.72 21.72 21.72 0 + 7 9.9947353 -4.6284152 -4.6297046 -4.6297046 0 1142.1645 10246.592 21.72 21.72 21.72 0 + 8 9.9627224 -4.6284152 -4.6297005 -4.6297005 0 1142.5835 10246.592 21.72 21.72 21.72 0 + 9 9.9265602 -4.6284152 -4.6296958 -4.6296958 0 1143.0565 10246.592 21.72 21.72 21.72 0 + 10 9.8862927 -4.6284152 -4.6296906 -4.6296906 0 1143.5829 10246.592 21.72 21.72 21.72 0 +Loop time of 0.0362901 on 4 procs for 10 steps with 512 atoms + +Pair time (%) = 0.0342847 (94.474) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00158697 (4.37302) +Outpt time (%) = 0.000268877 (0.740909) +Other time (%) = 0.000149548 (0.41209) + +Nlocal: 128 ave 128 max 128 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 3073 ave 3073 max 3073 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 53248 ave 53248 max 53248 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 212992 +Ave neighs/atom = 416 +Neighbor list builds = 0 +Dangerous builds = 0 diff --git a/examples/comb/log.comb.Si.elastic.18Feb13.linux.1 b/examples/comb/log.comb.Si.elastic.18Feb13.linux.1 new file mode 100644 index 000000000..e2a7f06e0 --- /dev/null +++ b/examples/comb/log.comb.Si.elastic.18Feb13.linux.1 @@ -0,0 +1,274 @@ +LAMMPS (18 Feb 2013) +# Pure Si crystal, qeq off, calculates stress-strain, no out.*.cfg + +units metal +atom_style charge +dimension 3 +boundary p p p + +lattice diamond 5.431 +Lattice spacing in x,y,z = 5.431 5.431 5.431 +region box block 0 4 0 4 0 4 +create_box 1 box +Created orthogonal box = (0 0 0) to (21.724 21.724 21.724) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 512 atoms +mass 1 29.0 +change_box all triclinic + triclinic box = (0 0 0) to (21.724 21.724 21.724) with tilt (0 0 0) + +velocity all create 1.0 277387 + +pair_style comb +pair_coeff * * ffield.comb Si + +neighbor 0.5 bin +neigh_modify every 20 delay 0 check no + +fix 1 all box/relax aniso 0.0 vmax 0.001 +timestep 0.00020 + +thermo_style custom step temp etotal pe evdwl ecoul #lx ly lz vol pxx pyy pzz +thermo_modify norm yes +thermo 1 +minimize 1.0e-14 1.0e-20 1000 10000 +WARNING: Resetting reneighboring criteria during minimization (min.cpp:173) +Memory usage per processor = 4.79319 Mbytes +Step Temp TotEng PotEng E_vdwl E_coul + 0 1 -4.6295947 -4.6297237 -4.6297237 0 + 1 1 -4.6295963 -4.6297253 -4.6297253 0 + 2 1 -4.6295965 -4.6297255 -4.6297255 0 + 3 1 -4.6295965 -4.6297255 -4.6297255 0 +Loop time of 0.229323 on 1 procs for 3 steps with 512 atoms + +Minimization stats: + Stopping criterion = linesearch alpha is zero + Energy initial, next-to-last, final = + -4.62972371535 -4.62972550036 -4.62972550036 + Force two-norm initial, final = 5.86582 0.235602 + Force max component initial, final = 3.38663 0.136025 + Final line search alpha, max atom move = 0.000114869 1.5625e-05 + Iterations, force evaluations = 3 16 + +Pair time (%) = 0.226666 (98.8416) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000636816 (0.277694) +Outpt time (%) = 1.90735e-05 (0.00831731) +Other time (%) = 0.00200057 (0.872381) + +Nlocal: 512 ave 512 max 512 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 4861 ave 4861 max 4861 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 212992 ave 212992 max 212992 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 212992 +Ave neighs/atom = 416 +Neighbor list builds = 0 +Dangerous builds = 0 +min_modify dmax 0.2 line quadratic + +unfix 1 +run 1 +WARNING: No fixes defined, atoms won't move (verlet.cpp:54) +Memory usage per processor = 3.80137 Mbytes +Step Temp TotEng PotEng E_vdwl E_coul + 3 1 -4.6295965 -4.6297255 -4.6297255 0 + 4 1 -4.6295965 -4.6297255 -4.6297255 0 +Loop time of 0.0133431 on 1 procs for 1 steps with 512 atoms + +Pair time (%) = 0.013288 (99.5872) +Neigh time (%) = 0 (0) +Comm time (%) = 3.69549e-05 (0.276959) +Outpt time (%) = 1.00136e-05 (0.0750469) +Other time (%) = 8.10623e-06 (0.0607523) + +Nlocal: 512 ave 512 max 512 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 4861 ave 4861 max 4861 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 212992 ave 212992 max 212992 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 212992 +Ave neighs/atom = 416 +Neighbor list builds = 0 +Dangerous builds = 0 + +### copy lines after this to any input script for elastic calculations ### +## Elastic constants calculations: strain box, measure box stress +## strain x, measure s_x, s_y, s_z, s_yz: +## calculates C11, C12, C13 and C14 + +fix 2 all deform 1 x scale 1.0001 remap x +compute perfx all stress/atom pair +compute fx all reduce sum c_perfx[1] c_perfx[2] c_perfx[3] c_perfx[4] c_perfx[5] c_perfx[6] +thermo_style custom step lx ly lz xy xz yz c_fx[1] c_fx[2] c_fx[3] c_fx[4] c_fx[5] c_fx[6] +WARNING: New thermo_style command, previous thermo_modify settings will be lost (output.cpp:663) +run 10 +Memory usage per processor = 4.25914 Mbytes +Step Lx Ly Lz Xy Xz Yz fx[1] fx[2] fx[3] fx[4] fx[5] fx[6] + 4 21.728073 21.728073 21.728073 0 0 0 217976.4 217976.4 217976.4 4.2424409e-06 1.8970431e-06 5.2226895e-06 + 5 21.728291 21.728073 21.728073 0 0 0 217976.4 217976.4 217976.4 3.0659899e-06 3.6846991e-06 4.9259641e-06 + 6 21.728508 21.728073 21.728073 0 0 0 364177.1 295296.39 295296.39 3.8875089e-06 2.372335e-06 4.6875974e-06 + 7 21.728725 21.728073 21.728073 0 0 0 510377.09 372612.84 372612.84 3.2832708e-06 3.8145125e-06 4.6443213e-06 + 8 21.728942 21.728073 21.728073 0 0 0 656576.36 449925.76 449925.76 4.0254046e-06 3.7666561e-06 1.4753812e-07 + 9 21.72916 21.728073 21.728073 0 0 0 802774.92 527235.13 527235.13 -5.7956471e-06 -1.771899e-06 2.0927452e-06 + 10 21.729377 21.728073 21.728073 0 0 0 948972.76 604540.97 604540.97 3.4378795e-06 3.6072928e-06 1.6693231e-06 + 11 21.729594 21.728073 21.728073 0 0 0 1095169.9 681843.26 681843.26 3.4064842e-06 3.1661348e-06 1.1859415e-06 + 12 21.729811 21.728073 21.728073 0 0 0 1241366.3 759142.02 759142.02 3.3766971e-06 3.2790869e-06 1.2694808e-06 + 13 21.730029 21.728073 21.728073 0 0 0 1387562 836437.23 836437.23 3.7553942e-06 3.4602587e-06 1.8958276e-06 + 14 21.730246 21.728073 21.728073 0 0 0 1533757 913728.91 913728.91 -5.8836668e-06 -5.4578803e-06 1.5156445e-06 +Loop time of 0.16454 on 1 procs for 10 steps with 512 atoms + +Pair time (%) = 0.162362 (98.6762) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000379801 (0.230826) +Outpt time (%) = 0.00165915 (1.00836) +Other time (%) = 0.000139236 (0.0846216) + +Nlocal: 512 ave 512 max 512 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 4861 ave 4861 max 4861 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 212992 ave 212992 max 212992 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 212992 +Ave neighs/atom = 416 +Neighbor list builds = 0 +Dangerous builds = 0 + +## strain z, measure s_z: calculates C33 + +fix 2 all deform 1 z scale 1.0001 remap x +compute perfz all stress/atom pair +compute fz all reduce sum c_perfz[1] c_perfz[2] c_perfz[3] c_perfz[4] c_perfz[5] c_perfz[6] +thermo_style custom step lx ly lz xy xz yz c_fz[1] c_fz[2] c_fz[3] c_fz[4] c_fz[5] c_fz[6] +run 10 +Memory usage per processor = 4.7169 Mbytes +Step Lx Ly Lz Xy Xz Yz fz[1] fz[2] fz[3] fz[4] fz[5] fz[6] + 14 21.730246 21.728073 21.728073 0 0 0 1679951.2 991017.05 991017.05 4.4203553e-06 1.7546449e-06 3.8696804e-06 + 15 21.730246 21.728073 21.728291 0 0 0 1679951.2 991017.05 991017.05 3.4413815e-06 3.2045526e-06 3.765411e-06 + 16 21.730246 21.728073 21.728508 0 0 0 1757243.6 1068312.4 1137190.1 1.9121071e-06 7.2294681e-06 4.3210997e-06 + 17 21.730246 21.728073 21.728725 0 0 0 1834532.4 1145604.2 1283362.4 3.1284508e-06 3.8448888e-06 4.2955743e-06 + 18 21.730246 21.728073 21.728942 0 0 0 1911817.6 1222892.5 1429534 2.6951046e-06 3.4945075e-06 -4.5517214e-06 + 19 21.730246 21.728073 21.72916 0 0 0 1989099.3 1300177.3 1575704.9 -5.9762705e-07 3.542375e-06 -3.0529456e-06 + 20 21.730246 21.728073 21.729377 0 0 0 2066377.5 1377458.5 1721875.1 -6.9439231e-07 3.3859393e-06 4.3147517e-06 + 21 21.730246 21.728073 21.729594 0 0 0 2143652.1 1454736.2 1868044.5 -4.5695573e-07 3.4108162e-06 3.953809e-06 + 22 21.730246 21.728073 21.729811 0 0 0 2220923.2 1532010.3 2014213.3 -6.2504609e-07 4.0351804e-06 4.6966692e-06 + 23 21.730246 21.728073 21.730029 0 0 0 2298190.7 1609280.9 2160381.3 2.5898938e-07 4.0107779e-06 4.6632245e-06 + 24 21.730246 21.728073 21.730246 0 0 0 2375454.8 1686547.9 2306548.6 -4.5460256e-07 3.6194737e-06 3.412469e-06 +Loop time of 0.16457 on 1 procs for 10 steps with 512 atoms + +Pair time (%) = 0.162394 (98.6779) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000376701 (0.2289) +Outpt time (%) = 0.00166512 (1.0118) +Other time (%) = 0.000133991 (0.0814189) + +Nlocal: 512 ave 512 max 512 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 4861 ave 4861 max 4861 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 212992 ave 212992 max 212992 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 212992 +Ave neighs/atom = 416 +Neighbor list builds = 0 +Dangerous builds = 0 + +## strain yz, measure s_yz: calculates C44 + +fix 2 all deform 1 yz erate 0.0001 remap x +compute perfyz all stress/atom pair +compute fyz all reduce sum c_perfyz[1] c_perfyz[2] c_perfyz[3] c_perfyz[4] c_perfyz[5] c_perfyz[6] +thermo_style custom step lx ly lz xy xz yz c_fyz[1] c_fyz[2] c_fyz[3] c_fyz[4] c_fyz[5] c_fyz[6] +run 10 +Memory usage per processor = 5.17466 Mbytes +Step Lx Ly Lz Xy Xz Yz fyz[1] fyz[2] fyz[3] fyz[4] fyz[5] fyz[6] + 24 21.730246 21.728073 21.730246 0 0 0 2452715.2 1763811.4 2452715.2 3.1470723e-06 2.3932875e-06 3.3367488e-06 + 25 21.730246 21.728073 21.730246 0 0 4.3460492e-07 2452715.2 1763811.4 2452715.2 1.7837353e-06 4.8243295e-06 2.5146962e-06 + 26 21.730246 21.728073 21.730246 0 0 8.6920984e-07 2452715.2 1763811.4 2452715.2 2.8016568e-06 5.6512219e-06 243.65137 + 27 21.730246 21.728073 21.730246 0 0 1.3038148e-06 2452715.2 1763811.4 2452715.2 1.9900804e-06 4.0111151e-06 487.30277 + 28 21.730246 21.728073 21.730246 0 0 1.7384197e-06 2452715.2 1763811.4 2452715.2 1.762453e-06 6.1935142e-06 730.9542 + 29 21.730246 21.728073 21.730246 0 0 2.1730246e-06 2452715.2 1763811.4 2452715.2 2.3991797e-06 5.493982e-06 974.60552 + 30 21.730246 21.728073 21.730246 0 0 2.6076295e-06 2452715.2 1763811.4 2452715.2 2.2018322e-06 4.7607643e-06 1218.2569 + 31 21.730246 21.728073 21.730246 0 0 3.0422344e-06 2452715.2 1763811.4 2452715.2 2.8680162e-06 5.6568584e-06 1461.9083 + 32 21.730246 21.728073 21.730246 0 0 3.4768394e-06 2452715.2 1763811.4 2452715.2 2.2450268e-06 8.6579416e-06 1705.5598 + 33 21.730246 21.728073 21.730246 0 0 3.9114443e-06 2452715.2 1763811.4 2452715.2 1.9691724e-06 8.970813e-06 1949.2111 + 34 21.730246 21.728073 21.730246 0 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 2.9802012e-06 8.483733e-06 2192.8625 +Loop time of 0.164628 on 1 procs for 10 steps with 512 atoms + +Pair time (%) = 0.162457 (98.6812) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000378132 (0.229689) +Outpt time (%) = 0.00165558 (1.00565) +Other time (%) = 0.000137329 (0.0834178) + +Nlocal: 512 ave 512 max 512 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 4861 ave 4861 max 4861 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 212992 ave 212992 max 212992 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 212992 +Ave neighs/atom = 416 +Neighbor list builds = 0 +Dangerous builds = 0 + +## strain xy, measure s_xy: calculates C66 + +fix 2 all deform 1 xy erate 0.0001 remap x +compute perfxy all stress/atom pair +compute fxy all reduce sum c_perfxy[1] c_perfxy[2] c_perfxy[3] c_perfxy[4] c_perfxy[5] c_perfxy[6] +thermo_style custom step lx ly lz xy xz yz c_fxy[1] c_fxy[2] c_fxy[3] c_fxy[4] c_fxy[5] c_fxy[6] +run 10 +Memory usage per processor = 5.63243 Mbytes +Step Lx Ly Lz Xy Xz Yz fxy[1] fxy[2] fxy[3] fxy[4] fxy[5] fxy[6] + 34 21.730246 21.728073 21.730246 0 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 3.1183118e-06 9.8932292e-06 2436.5139 + 35 21.730246 21.728073 21.730246 4.3456146e-07 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 2.5429824e-06 1.089443e-05 2436.5139 + 36 21.730246 21.728073 21.730246 8.6912293e-07 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 243.63759 -0.00011790196 2436.5139 + 37 21.730246 21.728073 21.730246 1.3036844e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 487.27523 -0.00024666123 2436.5139 + 38 21.730246 21.728073 21.730246 1.7382459e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 730.91287 -0.0003778327 2436.5139 + 39 21.730246 21.728073 21.730246 2.1728073e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 974.55045 -0.00050731605 2436.5139 + 40 21.730246 21.728073 21.730246 2.6073688e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 1218.188 -0.00063724551 2436.5139 + 41 21.730246 21.728073 21.730246 3.0419303e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 1461.8257 -0.00076799013 2436.5139 + 42 21.730246 21.728073 21.730246 3.4764917e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 1705.4633 -0.00089693851 2436.5139 + 43 21.730246 21.728073 21.730246 3.9110532e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 1949.1009 -0.0010276841 2436.5139 + 44 21.730246 21.728073 21.730246 4.3456146e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 2192.7385 -0.0011569482 2436.5139 +Loop time of 0.165023 on 1 procs for 10 steps with 512 atoms + +Pair time (%) = 0.162837 (98.6753) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00037837 (0.229283) +Outpt time (%) = 0.00167394 (1.01437) +Other time (%) = 0.000133753 (0.081051) + +Nlocal: 512 ave 512 max 512 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 4861 ave 4861 max 4861 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 212992 ave 212992 max 212992 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 212992 +Ave neighs/atom = 416 +Neighbor list builds = 0 +Dangerous builds = 0 diff --git a/examples/comb/log.comb.Si.elastic.18Feb13.linux.4 b/examples/comb/log.comb.Si.elastic.18Feb13.linux.4 new file mode 100644 index 000000000..f3b4dab07 --- /dev/null +++ b/examples/comb/log.comb.Si.elastic.18Feb13.linux.4 @@ -0,0 +1,274 @@ +LAMMPS (18 Feb 2013) +# Pure Si crystal, qeq off, calculates stress-strain, no out.*.cfg + +units metal +atom_style charge +dimension 3 +boundary p p p + +lattice diamond 5.431 +Lattice spacing in x,y,z = 5.431 5.431 5.431 +region box block 0 4 0 4 0 4 +create_box 1 box +Created orthogonal box = (0 0 0) to (21.724 21.724 21.724) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 512 atoms +mass 1 29.0 +change_box all triclinic + triclinic box = (0 0 0) to (21.724 21.724 21.724) with tilt (0 0 0) + +velocity all create 1.0 277387 + +pair_style comb +pair_coeff * * ffield.comb Si + +neighbor 0.5 bin +neigh_modify every 20 delay 0 check no + +fix 1 all box/relax aniso 0.0 vmax 0.001 +timestep 0.00020 + +thermo_style custom step temp etotal pe evdwl ecoul #lx ly lz vol pxx pyy pzz +thermo_modify norm yes +thermo 1 +minimize 1.0e-14 1.0e-20 1000 10000 +WARNING: Resetting reneighboring criteria during minimization (min.cpp:173) +Memory usage per processor = 3.94669 Mbytes +Step Temp TotEng PotEng E_vdwl E_coul + 0 1 -4.6295947 -4.6297237 -4.6297237 0 + 1 1 -4.6295963 -4.6297253 -4.6297253 0 + 2 1 -4.6295965 -4.6297255 -4.6297255 0 + 3 1 -4.6295965 -4.6297255 -4.6297255 0 +Loop time of 0.0780766 on 4 procs for 3 steps with 512 atoms + +Minimization stats: + Stopping criterion = linesearch alpha is zero + Energy initial, next-to-last, final = + -4.62972371535 -4.62972550036 -4.62972550036 + Force two-norm initial, final = 5.86582 0.235602 + Force max component initial, final = 3.38663 0.136025 + Final line search alpha, max atom move = 0.000114869 1.5625e-05 + Iterations, force evaluations = 3 16 + +Pair time (%) = 0.0592672 (75.9091) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0172435 (22.0854) +Outpt time (%) = 3.74317e-05 (0.0479423) +Other time (%) = 0.00152844 (1.95762) + +Nlocal: 128 ave 164 max 100 min +Histogram: 1 0 0 2 0 0 0 0 0 1 +Nghost: 3073 ave 3101 max 3037 min +Histogram: 1 0 0 0 0 0 2 0 0 1 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 53248 ave 68224 max 41600 min +Histogram: 1 0 0 2 0 0 0 0 0 1 + +Total # of neighbors = 212992 +Ave neighs/atom = 416 +Neighbor list builds = 0 +Dangerous builds = 0 +min_modify dmax 0.2 line quadratic + +unfix 1 +run 1 +WARNING: No fixes defined, atoms won't move (verlet.cpp:54) +Memory usage per processor = 2.95487 Mbytes +Step Temp TotEng PotEng E_vdwl E_coul + 3 1 -4.6295965 -4.6297255 -4.6297255 0 + 4 1 -4.6295965 -4.6297255 -4.6297255 0 +Loop time of 0.00455427 on 4 procs for 1 steps with 512 atoms + +Pair time (%) = 0.00345755 (75.9188) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00106198 (23.3182) +Outpt time (%) = 2.22921e-05 (0.489478) +Other time (%) = 1.24574e-05 (0.273532) + +Nlocal: 128 ave 164 max 100 min +Histogram: 1 0 0 2 0 0 0 0 0 1 +Nghost: 3073 ave 3101 max 3037 min +Histogram: 1 0 0 0 0 0 2 0 0 1 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 53248 ave 68224 max 41600 min +Histogram: 1 0 0 2 0 0 0 0 0 1 + +Total # of neighbors = 212992 +Ave neighs/atom = 416 +Neighbor list builds = 0 +Dangerous builds = 0 + +### copy lines after this to any input script for elastic calculations ### +## Elastic constants calculations: strain box, measure box stress +## strain x, measure s_x, s_y, s_z, s_yz: +## calculates C11, C12, C13 and C14 + +fix 2 all deform 1 x scale 1.0001 remap x +compute perfx all stress/atom pair +compute fx all reduce sum c_perfx[1] c_perfx[2] c_perfx[3] c_perfx[4] c_perfx[5] c_perfx[6] +thermo_style custom step lx ly lz xy xz yz c_fx[1] c_fx[2] c_fx[3] c_fx[4] c_fx[5] c_fx[6] +WARNING: New thermo_style command, previous thermo_modify settings will be lost (output.cpp:663) +run 10 +Memory usage per processor = 3.41263 Mbytes +Step Lx Ly Lz Xy Xz Yz fx[1] fx[2] fx[3] fx[4] fx[5] fx[6] + 4 21.728073 21.728073 21.728073 0 0 0 217976.4 217976.4 217976.4 4.3524877e-06 1.8042579e-06 4.1896632e-06 + 5 21.728291 21.728073 21.728073 0 0 0 217976.4 217976.4 217976.4 3.9149761e-06 3.2372561e-06 3.502927e-06 + 6 21.728508 21.728073 21.728073 0 0 0 364177.1 295296.39 295296.39 4.1166557e-06 -1.2651413e-06 4.8424433e-06 + 7 21.728725 21.728073 21.728073 0 0 0 510377.09 372612.84 372612.84 4.4157935e-06 3.4555783e-06 3.5524659e-06 + 8 21.728942 21.728073 21.728073 0 0 0 656576.36 449925.76 449925.76 3.5670296e-06 3.0278352e-06 -7.8505045e-07 + 9 21.72916 21.728073 21.728073 0 0 0 802774.92 527235.13 527235.13 -5.1605584e-06 -4.0956773e-06 1.1117963e-06 + 10 21.729377 21.728073 21.728073 0 0 0 948972.76 604540.97 604540.97 3.8245737e-06 2.4901528e-06 4.1996836e-07 + 11 21.729594 21.728073 21.728073 0 0 0 1095169.9 681843.26 681843.26 3.6820717e-06 2.7936078e-06 9.7033933e-07 + 12 21.729811 21.728073 21.728073 0 0 0 1241366.3 759142.02 759142.02 2.5991175e-06 2.4533026e-06 8.3157649e-08 + 13 21.730029 21.728073 21.728073 0 0 0 1387562 836437.23 836437.23 3.721416e-06 2.9778369e-06 1.060601e-06 + 14 21.730246 21.728073 21.728073 0 0 0 1533757 913728.91 913728.91 -4.9700036e-06 -5.1268692e-06 7.7885069e-07 +Loop time of 0.0553849 on 4 procs for 10 steps with 512 atoms + +Pair time (%) = 0.0413134 (74.5933) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0119895 (21.6477) +Outpt time (%) = 0.00200319 (3.61686) +Other time (%) = 7.87377e-05 (0.142165) + +Nlocal: 128 ave 164 max 100 min +Histogram: 1 0 0 2 0 0 0 0 0 1 +Nghost: 3073 ave 3101 max 3037 min +Histogram: 1 0 0 0 0 0 2 0 0 1 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 53248 ave 68224 max 41600 min +Histogram: 1 0 0 2 0 0 0 0 0 1 + +Total # of neighbors = 212992 +Ave neighs/atom = 416 +Neighbor list builds = 0 +Dangerous builds = 0 + +## strain z, measure s_z: calculates C33 + +fix 2 all deform 1 z scale 1.0001 remap x +compute perfz all stress/atom pair +compute fz all reduce sum c_perfz[1] c_perfz[2] c_perfz[3] c_perfz[4] c_perfz[5] c_perfz[6] +thermo_style custom step lx ly lz xy xz yz c_fz[1] c_fz[2] c_fz[3] c_fz[4] c_fz[5] c_fz[6] +run 10 +Memory usage per processor = 3.8704 Mbytes +Step Lx Ly Lz Xy Xz Yz fz[1] fz[2] fz[3] fz[4] fz[5] fz[6] + 14 21.730246 21.728073 21.728073 0 0 0 1679951.2 991017.05 991017.05 3.687345e-06 1.6819153e-06 4.1240524e-06 + 15 21.730246 21.728073 21.728291 0 0 0 1679951.2 991017.05 991017.05 3.3938808e-06 3.2093146e-06 3.3381904e-06 + 16 21.730246 21.728073 21.728508 0 0 0 1757243.6 1068312.4 1137190.1 2.8599709e-06 3.5571018e-07 3.402267e-06 + 17 21.730246 21.728073 21.728725 0 0 0 1834532.4 1145604.2 1283362.4 3.5833832e-06 3.2299854e-06 3.6621754e-06 + 18 21.730246 21.728073 21.728942 0 0 0 1911817.6 1222892.5 1429534 3.7053848e-06 3.4835013e-06 -3.9113334e-06 + 19 21.730246 21.728073 21.72916 0 0 0 1989099.3 1300177.3 1575704.9 -4.3298305e-08 3.1904447e-06 -3.1048376e-06 + 20 21.730246 21.728073 21.729377 0 0 0 2066377.5 1377458.5 1721875.1 -2.1040293e-07 3.325676e-06 3.9472127e-06 + 21 21.730246 21.728073 21.729594 0 0 0 2143652.1 1454736.2 1868044.5 4.8927752e-07 3.7764208e-06 4.2422297e-06 + 22 21.730246 21.728073 21.729811 0 0 0 2220923.2 1532010.3 2014213.3 3.4578611e-07 3.4348778e-06 3.5302571e-06 + 23 21.730246 21.728073 21.730029 0 0 0 2298190.7 1609280.9 2160381.3 2.7596926e-07 3.1082209e-06 3.2371412e-06 + 24 21.730246 21.728073 21.730246 0 0 0 2375454.8 1686547.9 2306548.6 6.5005639e-07 3.5157638e-06 3.3216552e-06 +Loop time of 0.0553373 on 4 procs for 10 steps with 512 atoms + +Pair time (%) = 0.0412204 (74.4894) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0120674 (21.8069) +Outpt time (%) = 0.00197399 (3.56719) +Other time (%) = 7.55191e-05 (0.13647) + +Nlocal: 128 ave 164 max 100 min +Histogram: 1 0 0 2 0 0 0 0 0 1 +Nghost: 3073 ave 3101 max 3037 min +Histogram: 1 0 0 0 0 0 2 0 0 1 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 53248 ave 68224 max 41600 min +Histogram: 1 0 0 2 0 0 0 0 0 1 + +Total # of neighbors = 212992 +Ave neighs/atom = 416 +Neighbor list builds = 0 +Dangerous builds = 0 + +## strain yz, measure s_yz: calculates C44 + +fix 2 all deform 1 yz erate 0.0001 remap x +compute perfyz all stress/atom pair +compute fyz all reduce sum c_perfyz[1] c_perfyz[2] c_perfyz[3] c_perfyz[4] c_perfyz[5] c_perfyz[6] +thermo_style custom step lx ly lz xy xz yz c_fyz[1] c_fyz[2] c_fyz[3] c_fyz[4] c_fyz[5] c_fyz[6] +run 10 +Memory usage per processor = 4.32816 Mbytes +Step Lx Ly Lz Xy Xz Yz fyz[1] fyz[2] fyz[3] fyz[4] fyz[5] fyz[6] + 24 21.730246 21.728073 21.730246 0 0 0 2452715.2 1763811.4 2452715.2 2.7488902e-06 2.2403278e-06 2.9646035e-06 + 25 21.730246 21.728073 21.730246 0 0 4.3460492e-07 2452715.2 1763811.4 2452715.2 1.8018491e-06 4.5267444e-06 1.4167929e-06 + 26 21.730246 21.728073 21.730246 0 0 8.6920984e-07 2452715.2 1763811.4 2452715.2 2.2612618e-06 6.3053213e-06 243.65137 + 27 21.730246 21.728073 21.730246 0 0 1.3038148e-06 2452715.2 1763811.4 2452715.2 2.6450284e-06 5.3647504e-06 487.30277 + 28 21.730246 21.728073 21.730246 0 0 1.7384197e-06 2452715.2 1763811.4 2452715.2 2.1283355e-06 5.8925162e-06 730.9542 + 29 21.730246 21.728073 21.730246 0 0 2.1730246e-06 2452715.2 1763811.4 2452715.2 2.1488507e-06 2.9390226e-06 974.60552 + 30 21.730246 21.728073 21.730246 0 0 2.6076295e-06 2452715.2 1763811.4 2452715.2 2.8780366e-06 5.7299178e-06 1218.2569 + 31 21.730246 21.728073 21.730246 0 0 3.0422344e-06 2452715.2 1763811.4 2452715.2 2.7906173e-06 6.1777239e-06 1461.9083 + 32 21.730246 21.728073 21.730246 0 0 3.4768394e-06 2452715.2 1763811.4 2452715.2 3.1628404e-06 6.9745551e-06 1705.5598 + 33 21.730246 21.728073 21.730246 0 0 3.9114443e-06 2452715.2 1763811.4 2452715.2 2.6040944e-06 4.8739276e-06 1949.2111 + 34 21.730246 21.728073 21.730246 0 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 2.3988573e-06 4.8943983e-06 2192.8625 +Loop time of 0.0553365 on 4 procs for 10 steps with 512 atoms + +Pair time (%) = 0.0413296 (74.6877) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0119735 (21.6376) +Outpt time (%) = 0.00195616 (3.53503) +Other time (%) = 7.73072e-05 (0.139704) + +Nlocal: 128 ave 164 max 100 min +Histogram: 1 0 0 2 0 0 0 0 0 1 +Nghost: 3073 ave 3101 max 3037 min +Histogram: 1 0 0 0 0 0 2 0 0 1 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 53248 ave 68224 max 41600 min +Histogram: 1 0 0 2 0 0 0 0 0 1 + +Total # of neighbors = 212992 +Ave neighs/atom = 416 +Neighbor list builds = 0 +Dangerous builds = 0 + +## strain xy, measure s_xy: calculates C66 + +fix 2 all deform 1 xy erate 0.0001 remap x +compute perfxy all stress/atom pair +compute fxy all reduce sum c_perfxy[1] c_perfxy[2] c_perfxy[3] c_perfxy[4] c_perfxy[5] c_perfxy[6] +thermo_style custom step lx ly lz xy xz yz c_fxy[1] c_fxy[2] c_fxy[3] c_fxy[4] c_fxy[5] c_fxy[6] +run 10 +Memory usage per processor = 4.78592 Mbytes +Step Lx Ly Lz Xy Xz Yz fxy[1] fxy[2] fxy[3] fxy[4] fxy[5] fxy[6] + 34 21.730246 21.728073 21.730246 0 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 2.7629722e-06 6.2982358e-06 2436.5139 + 35 21.730246 21.728073 21.730246 4.3456146e-07 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 1.9222276e-06 7.9969235e-06 2436.5139 + 36 21.730246 21.728073 21.730246 8.6912293e-07 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 243.63759 -0.00012183818 2436.5139 + 37 21.730246 21.728073 21.730246 1.3036844e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 487.27523 -0.00025103477 2436.5139 + 38 21.730246 21.728073 21.730246 1.7382459e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 730.91287 -0.00038377747 2436.5139 + 39 21.730246 21.728073 21.730246 2.1728073e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 974.55045 -0.000512822 2436.5139 + 40 21.730246 21.728073 21.730246 2.6073688e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 1218.188 -0.00064353362 2436.5139 + 41 21.730246 21.728073 21.730246 3.0419303e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 1461.8257 -0.00077379758 2436.5139 + 42 21.730246 21.728073 21.730246 3.4764917e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 1705.4633 -0.00090375344 2436.5139 + 43 21.730246 21.728073 21.730246 3.9110532e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 1949.1009 -0.0010335056 2436.5139 + 44 21.730246 21.728073 21.730246 4.3456146e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 2192.7385 -0.0011635685 2436.5139 +Loop time of 0.0511474 on 4 procs for 10 steps with 512 atoms + +Pair time (%) = 0.041354 (80.8526) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0077486 (15.1496) +Outpt time (%) = 0.00196868 (3.84904) +Other time (%) = 7.61151e-05 (0.148815) + +Nlocal: 128 ave 152 max 112 min +Histogram: 2 0 0 0 0 0 1 0 0 1 +Nghost: 3073 ave 3089 max 3049 min +Histogram: 1 0 0 0 1 0 0 0 0 2 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 53248 ave 63232 max 46592 min +Histogram: 2 0 0 0 0 0 1 0 0 1 + +Total # of neighbors = 212992 +Ave neighs/atom = 416 +Neighbor list builds = 0 +Dangerous builds = 0 diff --git a/examples/crack/log.crack.18Feb13.linux.1 b/examples/crack/log.crack.18Feb13.linux.1 new file mode 100644 index 000000000..05842330a --- /dev/null +++ b/examples/crack/log.crack.18Feb13.linux.1 @@ -0,0 +1,135 @@ +LAMMPS (18 Feb 2013) +# 2d LJ crack simulation + +dimension 2 +boundary s s p + +atom_style atomic +neighbor 0.3 bin +neigh_modify delay 5 + +# create geometry + +lattice hex 0.93 +Lattice spacing in x,y,z = 1.11428 1.92998 1.11428 +region box block 0 100 0 40 -0.25 0.25 +create_box 5 box +Created orthogonal box = (0 0 -0.278569) to (111.428 77.1994 0.278569) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 8141 atoms + +mass 1 1.0 +mass 2 1.0 +mass 3 1.0 +mass 4 1.0 +mass 5 1.0 + +# LJ potentials + +pair_style lj/cut 2.5 +pair_coeff * * 1.0 1.0 2.5 + +# define groups + +region 1 block INF INF INF 1.25 INF INF +group lower region 1 +302 atoms in group lower +region 2 block INF INF 38.75 INF INF INF +group upper region 2 +302 atoms in group upper +group boundary union lower upper +604 atoms in group boundary +group mobile subtract all boundary +7537 atoms in group mobile + +region leftupper block INF 20 20 INF INF INF +region leftlower block INF 20 INF 20 INF INF +group leftupper region leftupper +841 atoms in group leftupper +group leftlower region leftlower +841 atoms in group leftlower + +set group leftupper type 2 + 841 settings made for type +set group leftlower type 3 + 841 settings made for type +set group lower type 4 + 302 settings made for type +set group upper type 5 + 302 settings made for type + +# initial velocities + +compute new mobile temp +velocity mobile create 0.01 887723 temp new +velocity upper set 0.0 0.3 0.0 +velocity mobile ramp vy 0.0 0.3 y 1.25 38.75 sum yes + +# fixes + +fix 1 all nve +fix 2 boundary setforce NULL 0.0 0.0 + +# run + +timestep 0.003 +thermo 200 +thermo_modify temp new +WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:436) + +neigh_modify exclude type 2 3 + +#dump 1 all atom 500 dump.crack + +#dump 1 all image 250 image.*.jpg type type # zoom 1.6 adiam 1.5 +#dump_modify 1 pad 4 + +run 5000 +Memory usage per processor = 2.09943 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 0.065651733 -3.2595015 0 -3.1987287 -0.036239172 8605.5917 + 200 0.060086376 -3.2531936 0 -3.1975725 -0.23125026 8638.8101 + 400 0.060533553 -3.2509973 0 -3.1949623 -0.4305406 8679.2464 + 600 0.06082965 -3.2466949 0 -3.1903858 -0.6028531 8716.7569 + 800 0.061677224 -3.2413215 0 -3.1842278 -0.7482749 8756.226 + 1000 0.062383731 -3.2349273 0 -3.1771796 -0.87425132 8793.1116 + 1200 0.063709246 -3.2276094 0 -3.1686347 -0.98020161 8828.8863 + 1400 0.065404552 -3.2196608 0 -3.1591168 -1.0695384 8866.4893 + 1600 0.067579602 -3.2110378 0 -3.1484804 -1.1456387 8900.6772 + 1800 0.069324241 -3.2018536 0 -3.1376812 -1.2020999 8933.017 + 2000 0.071014927 -3.1921108 0 -3.1263733 -1.2430105 8963.9853 + 2200 0.072992881 -3.1818701 0 -3.1143017 -1.2701297 9004.4136 + 2400 0.075000723 -3.1712313 0 -3.1018043 -1.2830866 9034.9991 + 2600 0.076843477 -3.1601004 0 -3.0889675 -1.27924 9072.1325 + 2800 0.078671706 -3.1487747 0 -3.0759495 -1.2659604 9103.9526 + 3000 0.080713586 -3.1373277 0 -3.0626123 -1.2440673 9134.552 + 3200 0.08309469 -3.1260242 0 -3.0491047 -1.214547 9169.0003 + 3400 0.085424766 -3.1146623 0 -3.0355859 -1.1839326 9206.909 + 3600 0.087396485 -3.1029493 0 -3.0220477 -1.143412 9233.783 + 3800 0.089007987 -3.090822 0 -3.0084286 -1.1000791 9259.0348 + 4000 0.089813071 -3.0794078 0 -2.9962692 -1.062847 9281.82 + 4200 0.08584753 -3.0668559 0 -2.9873882 -1.037972 9308.8113 + 4400 0.086197517 -3.0559678 0 -2.9761761 -1.028843 9328.9666 + 4600 0.086766447 -3.0437627 0 -2.9634443 -1.0208785 9361.9925 + 4800 0.088195149 -3.0328502 0 -2.9512093 -1.0272063 9395.6122 + 5000 0.089415266 -3.0228825 0 -2.9401122 -1.0215336 9436.1637 +Loop time of 6.84719 on 1 procs for 5000 steps with 8141 atoms + +Pair time (%) = 5.70829 (83.3669) +Neigh time (%) = 0.278341 (4.06504) +Comm time (%) = 0.0058105 (0.0848597) +Outpt time (%) = 0.000735044 (0.010735) +Other time (%) = 0.854015 (12.4725) + +Nlocal: 8141 ave 8141 max 8141 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 71389 ave 71389 max 71389 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 71389 +Ave neighs/atom = 8.76907 +Neighbor list builds = 100 +Dangerous builds = 0 diff --git a/examples/crack/log.crack.18Feb13.linux.4 b/examples/crack/log.crack.18Feb13.linux.4 new file mode 100644 index 000000000..c52ca89b7 --- /dev/null +++ b/examples/crack/log.crack.18Feb13.linux.4 @@ -0,0 +1,135 @@ +LAMMPS (18 Feb 2013) +# 2d LJ crack simulation + +dimension 2 +boundary s s p + +atom_style atomic +neighbor 0.3 bin +neigh_modify delay 5 + +# create geometry + +lattice hex 0.93 +Lattice spacing in x,y,z = 1.11428 1.92998 1.11428 +region box block 0 100 0 40 -0.25 0.25 +create_box 5 box +Created orthogonal box = (0 0 -0.278569) to (111.428 77.1994 0.278569) + 2 by 2 by 1 MPI processor grid +create_atoms 1 box +Created 8141 atoms + +mass 1 1.0 +mass 2 1.0 +mass 3 1.0 +mass 4 1.0 +mass 5 1.0 + +# LJ potentials + +pair_style lj/cut 2.5 +pair_coeff * * 1.0 1.0 2.5 + +# define groups + +region 1 block INF INF INF 1.25 INF INF +group lower region 1 +302 atoms in group lower +region 2 block INF INF 38.75 INF INF INF +group upper region 2 +302 atoms in group upper +group boundary union lower upper +604 atoms in group boundary +group mobile subtract all boundary +7537 atoms in group mobile + +region leftupper block INF 20 20 INF INF INF +region leftlower block INF 20 INF 20 INF INF +group leftupper region leftupper +841 atoms in group leftupper +group leftlower region leftlower +841 atoms in group leftlower + +set group leftupper type 2 + 841 settings made for type +set group leftlower type 3 + 841 settings made for type +set group lower type 4 + 302 settings made for type +set group upper type 5 + 302 settings made for type + +# initial velocities + +compute new mobile temp +velocity mobile create 0.01 887723 temp new +velocity upper set 0.0 0.3 0.0 +velocity mobile ramp vy 0.0 0.3 y 1.25 38.75 sum yes + +# fixes + +fix 1 all nve +fix 2 boundary setforce NULL 0.0 0.0 + +# run + +timestep 0.003 +thermo 200 +thermo_modify temp new +WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:436) + +neigh_modify exclude type 2 3 + +#dump 1 all atom 500 dump.crack + +#dump 1 all image 250 image.*.jpg type type # zoom 1.6 adiam 1.5 +#dump_modify 1 pad 4 + +run 5000 +Memory usage per processor = 2.07747 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 0.065993465 -3.2595015 0 -3.1984123 -0.035939913 8605.5917 + 200 0.060035253 -3.2531886 0 -3.1976149 -0.22757684 8638.5331 + 400 0.06054278 -3.2510706 0 -3.1950271 -0.42811733 8677.8288 + 600 0.060576995 -3.246816 0 -3.1907408 -0.60017647 8717.6131 + 800 0.060802753 -3.2413477 0 -3.1850635 -0.74499308 8756.4512 + 1000 0.061812114 -3.2349942 0 -3.1777756 -0.87130079 8796.9575 + 1200 0.06317147 -3.2277552 0 -3.1692783 -0.98010628 8823.1488 + 1400 0.065125405 -3.2198031 0 -3.1595175 -1.0690179 8858.8358 + 1600 0.06725411 -3.2111272 0 -3.148871 -1.1440993 8892.6607 + 1800 0.069389572 -3.2019689 0 -3.137736 -1.199078 8933.7591 + 2000 0.071276448 -3.1921621 0 -3.1261826 -1.239553 8969.0463 + 2200 0.073243486 -3.1818809 0 -3.1140805 -1.264839 8997.6559 + 2400 0.075063494 -3.1711703 0 -3.1016851 -1.2772278 9038.4932 + 2600 0.076789207 -3.1600658 0 -3.0889832 -1.2754953 9073.4997 + 2800 0.07875979 -3.1487143 0 -3.0758075 -1.2637926 9106.2245 + 3000 0.080591853 -3.1372361 0 -3.0626334 -1.2388824 9142.7862 + 3200 0.08227693 -3.125423 0 -3.0492605 -1.2055283 9169.4322 + 3400 0.084289444 -3.1136554 0 -3.03563 -1.1672422 9204.8205 + 3600 0.086720297 -3.1021183 0 -3.0218427 -1.126381 9233.2656 + 3800 0.089264018 -3.0909262 0 -3.0082959 -1.0899774 9265.4143 + 4000 0.091377688 -3.0795096 0 -2.9949227 -1.0580229 9297.6799 + 4200 0.092665135 -3.0678736 0 -2.9820949 -1.0390124 9331.6135 + 4400 0.09055434 -3.0560482 0 -2.9722234 -1.0323741 9362.2075 + 4600 0.088763719 -3.0446018 0 -2.9624346 -1.027693 9391.6949 + 4800 0.089467982 -3.0337452 0 -2.950926 -1.0232092 9427.4155 + 5000 0.089910902 -3.0237571 0 -2.9405279 -1.0174796 9452.031 +Loop time of 1.90609 on 4 procs for 5000 steps with 8141 atoms + +Pair time (%) = 1.45986 (76.5892) +Neigh time (%) = 0.0753738 (3.95437) +Comm time (%) = 0.12308 (6.45722) +Outpt time (%) = 0.000668764 (0.0350857) +Other time (%) = 0.247107 (12.9641) + +Nlocal: 2035.25 ave 2064 max 2015 min +Histogram: 1 1 0 0 0 1 0 0 0 1 +Nghost: 198 ave 248 max 150 min +Histogram: 1 0 1 0 0 0 0 1 0 1 +Neighs: 17850 ave 18247 max 17601 min +Histogram: 1 1 0 0 1 0 0 0 0 1 + +Total # of neighbors = 71400 +Ave neighs/atom = 8.77042 +Neighbor list builds = 106 +Dangerous builds = 0 diff --git a/examples/dipole/log.dipole.18Feb13.linux.1 b/examples/dipole/log.dipole.18Feb13.linux.1 new file mode 100644 index 000000000..21e1025f1 --- /dev/null +++ b/examples/dipole/log.dipole.18Feb13.linux.1 @@ -0,0 +1,89 @@ +LAMMPS (18 Feb 2013) +# Point dipoles in a 2d box + +units lj +atom_style hybrid sphere dipole +dimension 2 + +lattice sq2 0.7 +Lattice spacing in x,y,z = 1.69031 1.69031 1.69031 +region box block 0 10 0 10 -0.5 0.5 +create_box 1 box +Created orthogonal box = (0 0 -0.845154) to (16.9031 16.9031 0.845154) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 200 atoms + +# need both mass settings due to hybrid atom style + +mass 1 1.0 +set group all mass 1.0 + 200 settings made for mass +set group all dipole/random 98934 0.75 + 200 settings made for dipole/random + +velocity all create 0.0 87287 mom no + +pair_style dipole/cut 2.5 +pair_coeff * * 1.0 1.0 + +neighbor 0.3 bin +neigh_modify delay 0 + +fix 1 all nve/sphere update dipole +fix 2 all enforce2d + +timestep 0.005 + +compute erot all erotate/sphere +thermo_style custom step temp epair c_erot etotal press +thermo 500 + +#dump 1 all custom 500 dump.dipole id type x y z mux muy + +#dump 1 all image 250 image.*.jpg mux type # zoom 1.6 adiam 1.2 +#dump_modify 1 pad 5 + +run 10000 +Memory usage per processor = 3.28656 Mbytes +Step Temp E_pair erot TotEng Press + 0 0 -2.1909822 0 -2.1909822 -2.5750971 + 500 0.39335419 -2.7940623 0.20683255 -2.4026749 -0.24768899 + 1000 0.45259485 -2.8743423 0.22311811 -2.4240104 -0.14864606 + 1500 0.42110221 -2.8019062 0.19532181 -2.3829095 0.18067141 + 2000 0.39019973 -2.7914873 0.22407026 -2.4032386 -0.40914143 + 2500 0.40242274 -2.8142159 0.24281467 -2.4138053 -0.3391299 + 3000 0.42771065 -2.8535488 0.25848739 -2.4279767 -0.2500108 + 3500 0.44706195 -2.7890555 0.18446345 -2.3442289 -0.1005632 + 4000 0.4041733 -2.7741037 0.22161024 -2.3719512 -0.13373446 + 4500 0.47549052 -2.8368758 0.21740299 -2.3637627 -0.14246916 + 5000 0.42071015 -2.7518085 0.20821432 -2.3332019 -0.047522754 + 5500 0.43520504 -2.8042986 0.24366805 -2.3712696 -0.22180582 + 6000 0.42802195 -2.7822398 0.24060881 -2.3563579 -0.35350862 + 6500 0.4479767 -2.8175363 0.25806495 -2.3717994 0.07885849 + 7000 0.39538519 -2.7246562 0.23766993 -2.331248 -0.098542228 + 7500 0.40716663 -2.7115371 0.21917238 -2.3064063 -0.14844207 + 8000 0.42814546 -2.7318282 0.23188976 -2.3058235 -0.37209482 + 8500 0.46175735 -2.7607768 0.23020837 -2.3013282 -0.33381513 + 9000 0.48360992 -2.758533 0.21927619 -2.2773411 -0.016767257 + 9500 0.47646809 -2.7812073 0.24046809 -2.3071216 -0.12582235 + 10000 0.48207466 -2.7437285 0.20973254 -2.2640642 0.51612253 +Loop time of 1.02845 on 1 procs for 10000 steps with 200 atoms + +Pair time (%) = 0.837266 (81.4103) +Neigh time (%) = 0.0349927 (3.40246) +Comm time (%) = 0.0476522 (4.6334) +Outpt time (%) = 0.000173092 (0.0168303) +Other time (%) = 0.108368 (10.537) + +Nlocal: 200 ave 200 max 200 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 158 ave 158 max 158 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1673 ave 1673 max 1673 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1673 +Ave neighs/atom = 8.365 +Neighbor list builds = 679 +Dangerous builds = 0 diff --git a/examples/dipole/log.dipole.18Feb13.linux.4 b/examples/dipole/log.dipole.18Feb13.linux.4 new file mode 100644 index 000000000..fabe2e8a9 --- /dev/null +++ b/examples/dipole/log.dipole.18Feb13.linux.4 @@ -0,0 +1,89 @@ +LAMMPS (18 Feb 2013) +# Point dipoles in a 2d box + +units lj +atom_style hybrid sphere dipole +dimension 2 + +lattice sq2 0.7 +Lattice spacing in x,y,z = 1.69031 1.69031 1.69031 +region box block 0 10 0 10 -0.5 0.5 +create_box 1 box +Created orthogonal box = (0 0 -0.845154) to (16.9031 16.9031 0.845154) + 2 by 2 by 1 MPI processor grid +create_atoms 1 box +Created 200 atoms + +# need both mass settings due to hybrid atom style + +mass 1 1.0 +set group all mass 1.0 + 200 settings made for mass +set group all dipole/random 98934 0.75 + 200 settings made for dipole/random + +velocity all create 0.0 87287 mom no + +pair_style dipole/cut 2.5 +pair_coeff * * 1.0 1.0 + +neighbor 0.3 bin +neigh_modify delay 0 + +fix 1 all nve/sphere update dipole +fix 2 all enforce2d + +timestep 0.005 + +compute erot all erotate/sphere +thermo_style custom step temp epair c_erot etotal press +thermo 500 + +#dump 1 all custom 500 dump.dipole id type x y z mux muy + +#dump 1 all image 250 image.*.jpg mux type # zoom 1.6 adiam 1.2 +#dump_modify 1 pad 5 + +run 10000 +Memory usage per processor = 3.28531 Mbytes +Step Temp E_pair erot TotEng Press + 0 0 -2.1909822 0 -2.1909822 -2.5750971 + 500 0.39335419 -2.7940623 0.20683255 -2.4026749 -0.24768899 + 1000 0.45259485 -2.8743423 0.22311811 -2.4240104 -0.14864606 + 1500 0.42110221 -2.8019062 0.19532181 -2.3829095 0.18067141 + 2000 0.39019968 -2.7914873 0.22407029 -2.4032386 -0.4091395 + 2500 0.40237391 -2.8138968 0.24276582 -2.4135348 -0.33901619 + 3000 0.42595202 -2.8621684 0.26812111 -2.4383462 -0.19493812 + 3500 0.41153448 -2.8070419 0.23860803 -2.397565 -0.032395966 + 4000 0.40867238 -2.7790568 0.22331133 -2.3724278 0.014462986 + 4500 0.39803378 -2.7718651 0.23536245 -2.3758215 -0.25429533 + 5000 0.42736901 -2.8476039 0.2824171 -2.4223718 0.12187395 + 5500 0.41115816 -2.7810177 0.24508517 -2.3719153 -0.1925336 + 6000 0.43184788 -2.8015292 0.24726776 -2.3718406 -0.014489672 + 6500 0.45955478 -2.8340069 0.26105652 -2.3767499 -0.16015969 + 7000 0.43826613 -2.7488226 0.20031236 -2.3127478 0.071480756 + 7500 0.45738321 -2.7892162 0.23337255 -2.3341199 -0.17245012 + 8000 0.46107991 -2.7322063 0.18569571 -2.2734318 -0.21563894 + 8500 0.40367385 -2.7623279 0.27023252 -2.3606724 -0.038576129 + 9000 0.43104207 -2.7672424 0.25452132 -2.3383555 0.044351007 + 9500 0.38924411 -2.7231541 0.24926613 -2.3358562 -0.21910634 + 10000 0.44421944 -2.7677489 0.23376321 -2.3257506 0.034770807 +Loop time of 0.47903 on 4 procs for 10000 steps with 200 atoms + +Pair time (%) = 0.216013 (45.0939) +Neigh time (%) = 0.00924784 (1.93053) +Comm time (%) = 0.190206 (39.7065) +Outpt time (%) = 0.000464082 (0.0968794) +Other time (%) = 0.0630991 (13.1723) + +Nlocal: 50 ave 55 max 41 min +Histogram: 1 0 0 0 0 0 1 0 0 2 +Nghost: 87.75 ave 92 max 78 min +Histogram: 1 0 0 0 0 0 0 1 0 2 +Neighs: 415 ave 481 max 301 min +Histogram: 1 0 0 0 0 0 1 0 0 2 + +Total # of neighbors = 1660 +Ave neighs/atom = 8.3 +Neighbor list builds = 671 +Dangerous builds = 0 diff --git a/examples/dreiding/log.dreiding.18Feb13.linux.1 b/examples/dreiding/log.dreiding.18Feb13.linux.1 new file mode 100644 index 000000000..792c133a1 --- /dev/null +++ b/examples/dreiding/log.dreiding.18Feb13.linux.1 @@ -0,0 +1,98 @@ +LAMMPS (18 Feb 2013) +units real +atom_style full +boundary p p p +dielectric 1 +special_bonds lj/coul 0.0 0.0 1.0 + +pair_style hybrid/overlay hbond/dreiding/lj 2 6 6.5 90 lj/cut/coul/long 8.50000 11.5 +bond_style harmonic +angle_style harmonic +dihedral_style harmonic +improper_style none +kspace_style pppm 0.001 + +read_data data.dreiding + 4 = max bonds/atom + 6 = max angles/atom + 3 = max dihedrals/atom + 0 = max impropers/atom + orthogonal box = (0 0 0) to (19.9969 19.1282 19.4697) + 1 by 1 by 1 MPI processor grid + 384 atoms + 320 bonds + 448 angles + 192 dihedrals + 0 impropers + 4 = max # of 1-2 neighbors + 3 = max # of 1-3 neighbors + 5 = max # of special neighbors + +pair_coeff 1 1 lj/cut/coul/long 0.015200000256300 2.846421344984478 +pair_coeff 1 2 lj/cut/coul/long 0.001232882795416 2.846421344984478 +pair_coeff 1 3 lj/cut/coul/long 0.038019995160237 3.159705878878677 +pair_coeff 1 4 lj/cut/coul/long 0.038139744011598 2.939787518071103 +pair_coeff 2 2 lj/cut/coul/long 9.99999974737875e-05 2.846421344984478 +pair_coeff 2 3 lj/cut/coul/long 0.003083828758188 3.159705878878677 +pair_coeff 2 4 lj/cut/coul/long 0.003093541672406 2.939787518071103 +pair_coeff 3 3 lj/cut/coul/long 0.095100000500679 3.472990412772877 +pair_coeff 3 4 lj/cut/coul/long 0.095399530150179 3.253072051965302 +pair_coeff 4 4 lj/cut/coul/long 0.095700003206730 3.033153691157727 +pair_coeff 4 4 hbond/dreiding/lj 2 i 0.4000E+01 2.750000000000000 4 +pair_modify mix arithmetic +neighbor 2.0 multi +neigh_modify every 2 delay 4 check yes +variable input index in.ch3oh.box.dreiding +variable sname index ch3oh.box.dreiding + +compute hb all pair hbond/dreiding/lj +variable C_hbond equal c_hb[1] #number hbonds +variable E_hbond equal c_hb[2] #hbond energy +thermo_style custom etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong v_E_hbond v_C_hbond press vol +thermo_modify line multi format float %14.6f + +run 0 +WARNING: No fixes defined, atoms won't move (verlet.cpp:54) +PPPM initialization ... +WARNING: System is not charge neutral, net charge = -0.00064 (pppm.cpp:259) + G vector (1/distance) = 0.142073 + grid = 3 3 3 + stencil order = 5 + estimated absolute RMS force accuracy = 0.154715 + estimated relative force accuracy = 0.00046592 + using double precision FFTs + 3d grid and FFT values/proc = 512 27 +Memory usage per processor = 7.97168 Mbytes +---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- +TotEng = 113.723601 KinEng = 0.000000 Temp = 0.000000 +PotEng = 113.723601 E_bond = 0.535673 E_angle = 1.281880 +E_dihed = 1.232497 E_impro = 0.000000 E_vdwl = -125.381324 +E_coul = 597.219740 E_long = -361.164864 E_hbond = -69.322152 +C_hbond = 235.000000 Press = -847.550210 Volume = 7447.236335 +Loop time of 2.14577e-06 on 1 procs for 0 steps with 384 atoms + +Pair time (%) = 0 (0) +Bond time (%) = 0 (0) +Kspce time (%) = 0 (0) +Neigh time (%) = 0 (0) +Comm time (%) = 0 (0) +Outpt time (%) = 0 (0) +Other time (%) = 2.14577e-06 (100) + +FFT time (% of Kspce) = 0 (0) +FFT Gflps 3d (1d only) = 0 0 + +Nlocal: 384 ave 384 max 384 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 4637 ave 4637 max 4637 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 101854 ave 101854 max 101854 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 203708 ave 203708 max 203708 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 203708 +Ave neighs/atom = 530.49 +Ave special neighs/atom = 4 +Neighbor list builds = 0 +Dangerous builds = 0 diff --git a/examples/dreiding/log.dreiding.18Feb13.linux.4 b/examples/dreiding/log.dreiding.18Feb13.linux.4 new file mode 100644 index 000000000..4f2849c0f --- /dev/null +++ b/examples/dreiding/log.dreiding.18Feb13.linux.4 @@ -0,0 +1,98 @@ +LAMMPS (18 Feb 2013) +units real +atom_style full +boundary p p p +dielectric 1 +special_bonds lj/coul 0.0 0.0 1.0 + +pair_style hybrid/overlay hbond/dreiding/lj 2 6 6.5 90 lj/cut/coul/long 8.50000 11.5 +bond_style harmonic +angle_style harmonic +dihedral_style harmonic +improper_style none +kspace_style pppm 0.001 + +read_data data.dreiding + 4 = max bonds/atom + 6 = max angles/atom + 3 = max dihedrals/atom + 0 = max impropers/atom + orthogonal box = (0 0 0) to (19.9969 19.1282 19.4697) + 2 by 1 by 2 MPI processor grid + 384 atoms + 320 bonds + 448 angles + 192 dihedrals + 0 impropers + 4 = max # of 1-2 neighbors + 3 = max # of 1-3 neighbors + 5 = max # of special neighbors + +pair_coeff 1 1 lj/cut/coul/long 0.015200000256300 2.846421344984478 +pair_coeff 1 2 lj/cut/coul/long 0.001232882795416 2.846421344984478 +pair_coeff 1 3 lj/cut/coul/long 0.038019995160237 3.159705878878677 +pair_coeff 1 4 lj/cut/coul/long 0.038139744011598 2.939787518071103 +pair_coeff 2 2 lj/cut/coul/long 9.99999974737875e-05 2.846421344984478 +pair_coeff 2 3 lj/cut/coul/long 0.003083828758188 3.159705878878677 +pair_coeff 2 4 lj/cut/coul/long 0.003093541672406 2.939787518071103 +pair_coeff 3 3 lj/cut/coul/long 0.095100000500679 3.472990412772877 +pair_coeff 3 4 lj/cut/coul/long 0.095399530150179 3.253072051965302 +pair_coeff 4 4 lj/cut/coul/long 0.095700003206730 3.033153691157727 +pair_coeff 4 4 hbond/dreiding/lj 2 i 0.4000E+01 2.750000000000000 4 +pair_modify mix arithmetic +neighbor 2.0 multi +neigh_modify every 2 delay 4 check yes +variable input index in.ch3oh.box.dreiding +variable sname index ch3oh.box.dreiding + +compute hb all pair hbond/dreiding/lj +variable C_hbond equal c_hb[1] #number hbonds +variable E_hbond equal c_hb[2] #hbond energy +thermo_style custom etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong v_E_hbond v_C_hbond press vol +thermo_modify line multi format float %14.6f + +run 0 +WARNING: No fixes defined, atoms won't move (verlet.cpp:54) +PPPM initialization ... +WARNING: System is not charge neutral, net charge = -0.00064 (pppm.cpp:259) + G vector (1/distance) = 0.142073 + grid = 3 3 3 + stencil order = 5 + estimated absolute RMS force accuracy = 0.154715 + estimated relative force accuracy = 0.00046592 + using double precision FFTs + 3d grid and FFT values/proc = 392 12 +Memory usage per processor = 6.52757 Mbytes +---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- +TotEng = 113.723601 KinEng = 0.000000 Temp = 0.000000 +PotEng = 113.723601 E_bond = 0.535673 E_angle = 1.281880 +E_dihed = 1.232497 E_impro = 0.000000 E_vdwl = -125.381324 +E_coul = 597.219740 E_long = -361.164864 E_hbond = -69.322152 +C_hbond = 235.000000 Press = -847.550210 Volume = 7447.236335 +Loop time of 6.79493e-06 on 4 procs for 0 steps with 384 atoms + +Pair time (%) = 0 (0) +Bond time (%) = 0 (0) +Kspce time (%) = 0 (0) +Neigh time (%) = 0 (0) +Comm time (%) = 0 (0) +Outpt time (%) = 0 (0) +Other time (%) = 6.79493e-06 (100) + +FFT time (% of Kspce) = 0 (0) +FFT Gflps 3d (1d only) = 0 0 + +Nlocal: 96 ave 104 max 87 min +Histogram: 1 1 0 0 0 0 0 0 0 2 +Nghost: 3063.25 ave 3108 max 3024 min +Histogram: 1 0 1 0 0 0 1 0 0 1 +Neighs: 25463.5 ave 28799 max 22471 min +Histogram: 1 0 0 1 0 1 0 0 0 1 +FullNghs: 50927 ave 55516 max 46073 min +Histogram: 1 1 0 0 0 0 0 0 0 2 + +Total # of neighbors = 203708 +Ave neighs/atom = 530.49 +Ave special neighs/atom = 4 +Neighbor list builds = 0 +Dangerous builds = 0 diff --git a/examples/eim/log.eim.18Feb13.linux.1 b/examples/eim/log.eim.18Feb13.linux.1 new file mode 100644 index 000000000..2c5bad9a9 --- /dev/null +++ b/examples/eim/log.eim.18Feb13.linux.1 @@ -0,0 +1,67 @@ +LAMMPS (18 Feb 2013) +# NaCl test problem for embedded atom method (EIM) potential + +units metal +atom_style atomic + +boundary p p p + +lattice diamond 5.0 +Lattice spacing in x,y,z = 5 5 5 +read_data data.eim + orthogonal box = (-0.5 -0.5 -0.5) to (35.54 35.54 35.54) + 1 by 1 by 1 MPI processor grid + 2000 atoms + 2000 velocities + +pair_style eim +pair_coeff * * Na Cl ffield.eim Na Cl + +neighbor 0.3 bin +neigh_modify delay 0 + +timestep 0.001 +thermo_style custom step pe pxx pyy pzz temp +thermo 50 + +velocity all create 1400.0 43454 dist gaussian mom yes +fix int all npt temp 1400.0 300.0 0.1 aniso 0.0 0.0 0.1 + +#dump id all atom 100 dump.eim + +#dump 1 all image 25 image.*.jpg element element # axes yes 0.8 0.02 view 60 -30 +#dump_modify 1 pad 3 element Na Cl + +run 500 +Memory usage per processor = 2.20266 Mbytes +Step PotEng Pxx Pyy Pzz Temp + 0 -5660.4738 -118151.29 -117613.39 -118064.41 1400 + 50 -5773.8661 889.73924 898.43321 703.5365 891.68472 + 100 -5742.8192 866.6183 817.86837 889.72898 838.77403 + 150 -5738.752 -335.23317 -345.69716 -123.3196 900.54672 + 200 -5704.2444 -172.01932 -508.83888 -654.45947 834.82705 + 250 -5724.4679 375.50199 546.99196 405.29298 966.14585 + 300 -5718.5442 428.47856 361.93998 752.00729 934.57116 + 350 -5722.7694 -409.40162 -484.53168 42.702482 865.13075 + 400 -5743.6862 173.43552 288.02324 107.96614 840.48912 + 450 -5751.3366 -752.54635 -762.07316 -591.45022 743.42176 + 500 -5780.5266 -157.23981 84.510897 -52.426827 712.64129 +Loop time of 5.85191 on 1 procs for 500 steps with 2000 atoms + +Pair time (%) = 5.38647 (92.0463) +Neigh time (%) = 0.367301 (6.2766) +Comm time (%) = 0.0237942 (0.406605) +Outpt time (%) = 0.000292301 (0.00499497) +Other time (%) = 0.0740573 (1.26552) + +Nlocal: 2000 ave 2000 max 2000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 4194 ave 4194 max 4194 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 99537 ave 99537 max 99537 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 99537 +Ave neighs/atom = 49.7685 +Neighbor list builds = 89 +Dangerous builds = 10 diff --git a/examples/eim/log.eim.18Feb13.linux.4 b/examples/eim/log.eim.18Feb13.linux.4 new file mode 100644 index 000000000..dadad7571 --- /dev/null +++ b/examples/eim/log.eim.18Feb13.linux.4 @@ -0,0 +1,67 @@ +LAMMPS (18 Feb 2013) +# NaCl test problem for embedded atom method (EIM) potential + +units metal +atom_style atomic + +boundary p p p + +lattice diamond 5.0 +Lattice spacing in x,y,z = 5 5 5 +read_data data.eim + orthogonal box = (-0.5 -0.5 -0.5) to (35.54 35.54 35.54) + 1 by 2 by 2 MPI processor grid + 2000 atoms + 2000 velocities + +pair_style eim +pair_coeff * * Na Cl ffield.eim Na Cl + +neighbor 0.3 bin +neigh_modify delay 0 + +timestep 0.001 +thermo_style custom step pe pxx pyy pzz temp +thermo 50 + +velocity all create 1400.0 43454 dist gaussian mom yes +fix int all npt temp 1400.0 300.0 0.1 aniso 0.0 0.0 0.1 + +#dump id all atom 100 dump.eim + +#dump 1 all image 25 image.*.jpg element element # axes yes 0.8 0.02 view 60 -30 +#dump_modify 1 pad 3 element Na Cl + +run 500 +Memory usage per processor = 1.879 Mbytes +Step PotEng Pxx Pyy Pzz Temp + 0 -5660.4738 -118151.29 -117613.39 -118064.41 1400 + 50 -5773.8661 889.73924 898.43321 703.5365 891.68472 + 100 -5742.8192 866.6183 817.86837 889.72898 838.77403 + 150 -5738.752 -335.23317 -345.69716 -123.3196 900.54672 + 200 -5704.2444 -172.01932 -508.83888 -654.45947 834.82705 + 250 -5724.4679 375.50199 546.99196 405.29298 966.14585 + 300 -5718.5442 428.47856 361.93998 752.00729 934.57116 + 350 -5722.7694 -409.40162 -484.53168 42.702482 865.13075 + 400 -5743.6862 173.43552 288.02324 107.96614 840.48912 + 450 -5751.3366 -752.54635 -762.07316 -591.45022 743.42176 + 500 -5780.5266 -157.23981 84.510897 -52.426827 712.64129 +Loop time of 1.57123 on 4 procs for 500 steps with 2000 atoms + +Pair time (%) = 1.39484 (88.774) +Neigh time (%) = 0.091349 (5.81387) +Comm time (%) = 0.0542217 (3.45092) +Outpt time (%) = 0.000287533 (0.0182999) +Other time (%) = 0.0305272 (1.94289) + +Nlocal: 500 ave 501 max 498 min +Histogram: 1 0 0 0 0 0 1 0 0 2 +Nghost: 2179.25 ave 2182 max 2175 min +Histogram: 1 0 0 0 0 1 0 0 1 1 +Neighs: 24884.2 ave 25164 max 24622 min +Histogram: 1 0 0 1 0 1 0 0 0 1 + +Total # of neighbors = 99537 +Ave neighs/atom = 49.7685 +Neighbor list builds = 89 +Dangerous builds = 10 diff --git a/examples/ellipse/log.ellipse.gayberne.18Feb13.linux.1 b/examples/ellipse/log.ellipse.gayberne.18Feb13.linux.1 new file mode 100644 index 000000000..45fa4d2a5 --- /dev/null +++ b/examples/ellipse/log.ellipse.gayberne.18Feb13.linux.1 @@ -0,0 +1,157 @@ +LAMMPS (18 Feb 2013) +# GayBerne ellipsoids in LJ background fluid + +units lj +atom_style ellipsoid +dimension 2 + +lattice sq 0.02 +Lattice spacing in x,y,z = 7.07107 7.07107 7.07107 +region box block 0 20 0 20 -0.5 0.5 +create_box 2 box +Created orthogonal box = (0 0 -3.53553) to (141.421 141.421 3.53553) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 400 atoms + +set group all type/fraction 2 0.1 95392 + 45 settings made for type/fraction +set type 1 mass 1.0 + 355 settings made for mass +set type 2 mass 1.5 + 45 settings made for mass +set type 1 shape 1 1 1 + 355 settings made for shape +set type 2 shape 3 1 1 + 45 settings made for shape +set group all quat/random 18238 + 400 settings made for quat/random + +compute rot all temp/asphere +group spheroid type 1 +355 atoms in group spheroid +variable dof equal count(spheroid)+2 +compute_modify rot extra ${dof} +compute_modify rot extra 357 + +velocity all create 2.4 87287 loop geom + +pair_style gayberne 1.0 3.0 1.0 4.0 +pair_coeff 1 1 3.0 1.0 1 1 1 1 1 1 2.5 +pair_coeff 1 2 3.0 1.0 1 1 1 0 0 0 +pair_coeff 2 2 1.0 1.0 1 1 0.2 0 0 0 + +neighbor 0.8 bin + +thermo_style custom step c_rot epair etotal press vol +thermo 100 + +timestep 0.002 + +compute q all property/atom quatw quati quatj quatk + +dump 1 all custom 100 dump.ellipse.gayberne id type x y z c_q[1] c_q[2] c_q[3] c_q[4] + +#dump 1 all image 100 image.*.jpg type type # zoom 1.6 center d 0.5 0.5 0.5 +#dump_modify 1 pad 4 adiam 1 1.0 adiam 2 2.0 + +fix 1 all npt/asphere temp 2.0 2.0 0.1 iso 0.0 1.0 1.0 mtk no pchain 0 tchain 1 +fix 2 all enforce2d + +compute_modify 1_temp extra ${dof} +compute_modify 1_temp extra 357 + +# equilibrate to shrink box around dilute system + +run 2000 +Memory usage per processor = 3.89604 Mbytes +Step rot E_pair TotEng Press Volume + 0 2.2718861 0 2.394 0.04788 20000 + 100 1.7443002 0 1.8380563 0.03576216 20558.672 + 200 2.2770454 0 2.3994366 0.046545139 20620.298 + 300 1.8573283 0 1.9571597 0.04240689 18460.771 + 400 2.1709963 -0.00050890768 2.2871782 0.066789189 13689.461 + 500 1.987484 -0.043660052 2.0342913 0.099199049 8475.4405 + 600 2.088535 -0.24318266 1.8270941 0.22391583 4674.8592 + 700 2.2604089 -0.73325761 1.481207 0.57184109 2507.095 + 800 1.8731398 -1.6161576 0.22080738 1.3049285 1420.4278 + 900 2.1404423 -3.0146759 -0.84039269 3.3566833 922.07169 + 1000 1.5927835 -4.5754144 -2.9697785 2.5493591 743.19289 + 1100 1.8380043 -4.8820159 -3.0604394 2.2950846 708.014 + 1200 2.05516 -4.5701279 -2.4718822 1.466469 753.52878 + 1300 2.0000364 -4.0755503 -2.031995 0.35675413 842.14053 + 1400 2.1055032 -3.7342781 -1.6632699 0.58193577 925.51606 + 1500 1.9241806 -3.582658 -1.639377 0.24973032 1006.7339 + 1600 2.125676 -3.4733166 -1.3572836 0.72069214 1061.1355 + 1700 1.8811354 -3.2933821 -1.4183258 0.59272021 1119.2646 + 1800 2.1014782 -3.1254259 -1.0248797 0.95254771 1162.1817 + 1900 1.8977855 -3.1905908 -1.2727444 0.7315737 1191.4876 + 2000 2.0794708 -3.253147 -1.2230906 0.49491309 1187.4615 +Loop time of 0.744347 on 1 procs for 2000 steps with 400 atoms + +Pair time (%) = 0.504503 (67.778) +Neigh time (%) = 0.0123847 (1.66383) +Comm time (%) = 0.0140009 (1.88096) +Outpt time (%) = 0.0178459 (2.39752) +Other time (%) = 0.195612 (26.2797) + +Nlocal: 400 ave 400 max 400 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 232 ave 232 max 232 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 2868 ave 2868 max 2868 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 2868 +Ave neighs/atom = 7.17 +Neighbor list builds = 138 +Dangerous builds = 80 + +# run dynamics on dense system + +unfix 1 +fix 1 all nve/asphere + +run 2000 +Memory usage per processor = 3.90619 Mbytes +Step rot E_pair TotEng Press Volume + 2000 2.0794708 -3.253147 -1.2230906 0.49491309 1187.4615 + 2100 2.0350673 -3.2084761 -1.1823685 0.33981994 1187.4615 + 2200 1.9674878 -3.1385619 -1.1467435 1.1720132 1187.4615 + 2300 2.0160349 -3.191283 -1.1652127 0.98222377 1187.4615 + 2400 2.1323062 -3.3152814 -1.1669961 0.76099841 1187.4615 + 2500 2.0866909 -3.2692047 -1.1766063 0.67971438 1187.4615 + 2600 2.0982853 -3.2774461 -1.1869918 0.9045362 1187.4615 + 2700 2.0482743 -3.2229418 -1.1928883 0.69426343 1187.4615 + 2800 1.9676269 -3.1400321 -1.1685787 0.7578428 1187.4615 + 2900 2.0421127 -3.2182014 -1.1866875 0.79386471 1187.4615 + 3000 2.1074286 -3.2870176 -1.2012732 0.18871121 1187.4615 + 3100 2.0466481 -3.2227223 -1.1821678 0.70482646 1187.4615 + 3200 2.1159694 -3.2976371 -1.1588561 0.52105755 1187.4615 + 3300 2.150544 -3.3366154 -1.179448 0.45837229 1187.4615 + 3400 2.1035378 -3.2868896 -1.1614884 0.72339226 1187.4615 + 3500 2.0665964 -3.2481259 -1.1351878 0.77887358 1187.4615 + 3600 2.0079794 -3.183204 -1.1647668 0.49419048 1187.4615 + 3700 2.0028597 -3.1740178 -1.1738107 0.38011763 1187.4615 + 3800 1.9501131 -3.1191211 -1.1785414 0.77609881 1187.4615 + 3900 2.0648034 -3.2412864 -1.1750708 0.55412858 1187.4615 + 4000 2.0161932 -3.1865719 -1.1939133 0.6656145 1187.4615 +Loop time of 0.780147 on 1 procs for 2000 steps with 400 atoms + +Pair time (%) = 0.621619 (79.6797) +Neigh time (%) = 0.00568986 (0.729332) +Comm time (%) = 0.0143819 (1.84348) +Outpt time (%) = 0.0179212 (2.29716) +Other time (%) = 0.120535 (15.4503) + +Nlocal: 400 ave 400 max 400 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 220 ave 220 max 220 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 2901 ave 2901 max 2901 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 2901 +Ave neighs/atom = 7.2525 +Neighbor list builds = 47 +Dangerous builds = 0 diff --git a/examples/ellipse/log.ellipse.gayberne.18Feb13.linux.4 b/examples/ellipse/log.ellipse.gayberne.18Feb13.linux.4 new file mode 100644 index 000000000..dd3a1bf0e --- /dev/null +++ b/examples/ellipse/log.ellipse.gayberne.18Feb13.linux.4 @@ -0,0 +1,157 @@ +LAMMPS (18 Feb 2013) +# GayBerne ellipsoids in LJ background fluid + +units lj +atom_style ellipsoid +dimension 2 + +lattice sq 0.02 +Lattice spacing in x,y,z = 7.07107 7.07107 7.07107 +region box block 0 20 0 20 -0.5 0.5 +create_box 2 box +Created orthogonal box = (0 0 -3.53553) to (141.421 141.421 3.53553) + 2 by 2 by 1 MPI processor grid +create_atoms 1 box +Created 400 atoms + +set group all type/fraction 2 0.1 95392 + 45 settings made for type/fraction +set type 1 mass 1.0 + 355 settings made for mass +set type 2 mass 1.5 + 45 settings made for mass +set type 1 shape 1 1 1 + 355 settings made for shape +set type 2 shape 3 1 1 + 45 settings made for shape +set group all quat/random 18238 + 400 settings made for quat/random + +compute rot all temp/asphere +group spheroid type 1 +355 atoms in group spheroid +variable dof equal count(spheroid)+2 +compute_modify rot extra ${dof} +compute_modify rot extra 357 + +velocity all create 2.4 87287 loop geom + +pair_style gayberne 1.0 3.0 1.0 4.0 +pair_coeff 1 1 3.0 1.0 1 1 1 1 1 1 2.5 +pair_coeff 1 2 3.0 1.0 1 1 1 0 0 0 +pair_coeff 2 2 1.0 1.0 1 1 0.2 0 0 0 + +neighbor 0.8 bin + +thermo_style custom step c_rot epair etotal press vol +thermo 100 + +timestep 0.002 + +compute q all property/atom quatw quati quatj quatk + +dump 1 all custom 100 dump.ellipse.gayberne id type x y z c_q[1] c_q[2] c_q[3] c_q[4] + +#dump 1 all image 100 image.*.jpg type type # zoom 1.6 center d 0.5 0.5 0.5 +#dump_modify 1 pad 4 adiam 1 1.0 adiam 2 2.0 + +fix 1 all npt/asphere temp 2.0 2.0 0.1 iso 0.0 1.0 1.0 mtk no pchain 0 tchain 1 +fix 2 all enforce2d + +compute_modify 1_temp extra ${dof} +compute_modify 1_temp extra 357 + +# equilibrate to shrink box around dilute system + +run 2000 +Memory usage per processor = 3.8645 Mbytes +Step rot E_pair TotEng Press Volume + 0 2.2718861 0 2.394 0.04788 20000 + 100 1.7443002 0 1.8380563 0.03576216 20558.672 + 200 2.2770454 0 2.3994366 0.046545139 20620.298 + 300 1.8573283 0 1.9571597 0.04240689 18460.771 + 400 2.1709963 -0.00050890768 2.2871782 0.066789189 13689.461 + 500 1.987484 -0.043660052 2.0342913 0.099199049 8475.4405 + 600 2.088535 -0.24318266 1.8270941 0.22391583 4674.8592 + 700 2.2604089 -0.73325761 1.481207 0.57184109 2507.095 + 800 1.8731398 -1.6161576 0.22080738 1.3049285 1420.4278 + 900 2.1404423 -3.0146759 -0.84039269 3.3566833 922.07169 + 1000 1.5927835 -4.5754144 -2.9697785 2.5493591 743.19289 + 1100 1.8380043 -4.8820159 -3.0604394 2.2950846 708.014 + 1200 2.05516 -4.5701279 -2.4718822 1.466469 753.52878 + 1300 2.0000364 -4.0755503 -2.031995 0.35675413 842.14053 + 1400 2.1055032 -3.7342781 -1.6632699 0.58193577 925.51606 + 1500 1.9241806 -3.582658 -1.639377 0.24973032 1006.7339 + 1600 2.125676 -3.4733166 -1.3572836 0.72069214 1061.1355 + 1700 1.8811354 -3.2933821 -1.4183258 0.59272021 1119.2646 + 1800 2.1014782 -3.1254259 -1.0248797 0.9525477 1162.1817 + 1900 1.8977855 -3.1905908 -1.2727444 0.7315737 1191.4876 + 2000 2.0794708 -3.2531471 -1.2230906 0.49491309 1187.4615 +Loop time of 0.266395 on 4 procs for 2000 steps with 400 atoms + +Pair time (%) = 0.128512 (48.2411) +Neigh time (%) = 0.00328618 (1.23358) +Comm time (%) = 0.043604 (16.3682) +Outpt time (%) = 0.0182753 (6.86024) +Other time (%) = 0.0727174 (27.2969) + +Nlocal: 100 ave 113 max 79 min +Histogram: 1 0 0 0 0 1 0 0 1 1 +Nghost: 139.75 ave 151 max 132 min +Histogram: 2 0 0 0 0 1 0 0 0 1 +Neighs: 717 ave 880 max 487 min +Histogram: 1 0 0 0 0 1 0 1 0 1 + +Total # of neighbors = 2868 +Ave neighs/atom = 7.17 +Neighbor list builds = 138 +Dangerous builds = 80 + +# run dynamics on dense system + +unfix 1 +fix 1 all nve/asphere + +run 2000 +Memory usage per processor = 3.8665 Mbytes +Step rot E_pair TotEng Press Volume + 2000 2.0794708 -3.2531471 -1.2230906 0.49491309 1187.4615 + 2100 2.0350673 -3.2084761 -1.1823685 0.33981993 1187.4615 + 2200 1.9674878 -3.1385619 -1.1467435 1.1720132 1187.4615 + 2300 2.0160349 -3.191283 -1.1652127 0.98222388 1187.4615 + 2400 2.1323062 -3.3152814 -1.1669961 0.76099822 1187.4615 + 2500 2.0866909 -3.2692048 -1.1766063 0.67971376 1187.4615 + 2600 2.098286 -3.2774469 -1.1869922 0.90453433 1187.4615 + 2700 2.0482737 -3.2229412 -1.1928882 0.69426669 1187.4615 + 2800 1.9676254 -3.1400305 -1.1685788 0.75785389 1187.4615 + 2900 2.0421207 -3.2182098 -1.1866861 0.79382733 1187.4615 + 3000 2.1074356 -3.2870234 -1.2012809 0.18867661 1187.4615 + 3100 2.0466079 -3.2226774 -1.1821925 0.7048821 1187.4615 + 3200 2.1158976 -3.2976855 -1.1589624 0.5209376 1187.4615 + 3300 2.1508115 -3.3368934 -1.1793489 0.45871464 1187.4615 + 3400 2.1046063 -3.2881336 -1.1615171 0.71895972 1187.4615 + 3500 2.066052 -3.2475413 -1.1359344 0.77760912 1187.4615 + 3600 2.0042504 -3.1791312 -1.1647191 0.50555439 1187.4615 + 3700 1.9888544 -3.1596354 -1.1679759 0.4059197 1187.4615 + 3800 1.9919683 -3.1636959 -1.1860197 0.70259722 1187.4615 + 3900 2.056542 -3.2325648 -1.1700712 0.43059703 1187.4615 + 4000 1.9958145 -3.1666798 -1.2556316 0.87469089 1187.4615 +Loop time of 0.286178 on 4 procs for 2000 steps with 400 atoms + +Pair time (%) = 0.157163 (54.9177) +Neigh time (%) = 0.00151408 (0.529068) +Comm time (%) = 0.0698599 (24.4113) +Outpt time (%) = 0.0182382 (6.37301) +Other time (%) = 0.0394036 (13.7689) + +Nlocal: 100 ave 118 max 69 min +Histogram: 1 0 0 0 0 0 0 1 1 1 +Nghost: 139 ave 156 max 130 min +Histogram: 2 0 0 1 0 0 0 0 0 1 +Neighs: 729.75 ave 951 max 409 min +Histogram: 1 0 0 0 0 1 0 0 1 1 + +Total # of neighbors = 2919 +Ave neighs/atom = 7.2975 +Neighbor list builds = 47 +Dangerous builds = 0 diff --git a/examples/ellipse/log.ellipse.resquared.18Feb13.linux.1 b/examples/ellipse/log.ellipse.resquared.18Feb13.linux.1 new file mode 100644 index 000000000..73572c43a --- /dev/null +++ b/examples/ellipse/log.ellipse.resquared.18Feb13.linux.1 @@ -0,0 +1,157 @@ +LAMMPS (18 Feb 2013) +# RESquared ellipsoids in LJ background fluid + +units lj +atom_style ellipsoid +dimension 2 + +lattice sq 0.02 +Lattice spacing in x,y,z = 7.07107 7.07107 7.07107 +region box block 0 20 0 20 -0.5 0.5 +create_box 2 box +Created orthogonal box = (0 0 -3.53553) to (141.421 141.421 3.53553) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 400 atoms + +set group all type/fraction 2 0.1 95392 + 45 settings made for type/fraction +set type 1 mass 1.0 + 355 settings made for mass +set type 2 mass 1.5 + 45 settings made for mass +set type 1 shape 1 1 1 + 355 settings made for shape +set type 2 shape 3 1 1 + 45 settings made for shape +set group all quat/random 18238 + 400 settings made for quat/random + +compute rot all temp/asphere +group spheroid type 1 +355 atoms in group spheroid +variable dof equal count(spheroid)+2 +compute_modify rot extra ${dof} +compute_modify rot extra 357 + +velocity all create 2.4 87287 loop geom + +pair_style resquared 4.0 +pair_coeff 1 1 3.0 1 1 1 1 1 1 1 2.5 +pair_coeff 1 2 3.0 1 1 1 1 0 0 0 +pair_coeff 2 2 1.0 1 1 1 0.2 0 0 0 + +neighbor 0.8 bin + +thermo_style custom step c_rot epair etotal press vol +thermo 100 + +timestep 0.002 + +compute q all property/atom quatw quati quatj quatk + +#dump 1 all custom 100 dump.ellipse.resquared # id type x y z c_q[1] c_q[2] c_q[3] c_q[4] + +#dump 1 all image 100 image.*.jpg type type # zoom 1.6 center d 0.5 0.5 0.5 +#dump_modify 1 pad 4 adiam 1 1.0 adiam 2 2.0 + +fix 1 all npt/asphere temp 2.0 2.0 0.1 iso 0.0 1.0 1.0 mtk no pchain 0 tchain 1 +fix 2 all enforce2d + +compute_modify 1_temp extra ${dof} +compute_modify 1_temp extra 357 + +# equilibrate to shrink box around dilute system + +run 2000 +Memory usage per processor = 3.41081 Mbytes +Step rot E_pair TotEng Press Volume + 0 2.2718861 0 2.394 0.04788 20000 + 100 1.7443002 0 1.8380563 0.03576216 20558.672 + 200 2.2770454 0 2.3994366 0.046545139 20620.298 + 300 1.8573283 0 1.9571597 0.04240689 18460.771 + 400 2.1708604 -2.7650654e-05 2.2875165 0.066837495 13689.498 + 500 1.997512 0.016920625 2.0564634 0.11517748 8482.9706 + 600 2.0622304 0.078679437 2.0821362 0.28827312 4776.2481 + 700 2.1106581 0.19687916 2.326279 0.85203631 2756.4602 + 800 1.745752 0.29267549 1.978786 1.6290595 1832.812 + 900 1.7925965 0.24064027 2.0273447 1.7295568 1516.7688 + 1000 1.8280597 0.16642381 1.9844257 1.4314533 1517.3656 + 1100 2.157879 0.10561715 2.2607067 0.98795205 1744.9669 + 1200 1.7966771 0.057760855 1.8309261 0.54369976 2182.8259 + 1300 2.2982472 0.036382605 2.3348878 0.45715755 2731.1166 + 1400 1.7666501 0.038109497 1.7892555 0.32977405 3230.78 + 1500 2.3048922 0.081153096 2.376275 0.45835895 3431.9991 + 1600 1.8588345 0.067622658 1.9190878 0.39494686 3276.3398 + 1700 2.1798404 0.1400767 2.3395072 0.71093539 2829.7905 + 1800 1.9307392 0.14286145 2.0646696 0.84046137 2320.9547 + 1900 2.0667728 0.16459518 2.1859494 1.1672332 1900.3276 + 2000 1.9311181 0.17205165 2.1209583 1.3796723 1657.9242 +Loop time of 1.41227 on 1 procs for 2000 steps with 400 atoms + +Pair time (%) = 1.19129 (84.3528) +Neigh time (%) = 0.011889 (0.841838) +Comm time (%) = 0.00994301 (0.704047) +Outpt time (%) = 0.000351429 (0.0248841) +Other time (%) = 0.198796 (14.0764) + +Nlocal: 400 ave 400 max 400 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 207 ave 207 max 207 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1886 ave 1886 max 1886 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1886 +Ave neighs/atom = 4.715 +Neighbor list builds = 179 +Dangerous builds = 148 + +# run dynamics on dense system + +unfix 1 +fix 1 all nve/asphere + +run 2000 +Memory usage per processor = 3.41283 Mbytes +Step rot E_pair TotEng Press Volume + 2000 1.9311181 0.17205165 2.1209583 1.3796723 1657.9242 + 2100 1.9516972 0.15050034 2.1113621 1.1750685 1657.9242 + 2200 1.9410444 0.1617683 2.122019 1.2634696 1657.9242 + 2300 1.918524 0.185457 2.1121008 1.3486177 1657.9242 + 2400 1.9148973 0.18929207 2.1281553 1.3450222 1657.9242 + 2500 1.8892245 0.21635013 2.1016576 1.5081781 1657.9242 + 2600 1.9450942 0.15744768 2.0838764 1.2106282 1657.9242 + 2700 1.9229729 0.18066635 2.1170011 1.3384024 1657.9242 + 2800 1.9512215 0.15099705 2.0988077 1.2134331 1657.9242 + 2900 1.9211263 0.18279158 2.0994515 1.3620719 1657.9242 + 3000 1.9067872 0.19775144 2.0931298 1.4157496 1657.9242 + 3100 1.9114595 0.19296361 2.1126574 1.4113475 1657.9242 + 3200 1.9427389 0.15998511 2.0865325 1.3075162 1657.9242 + 3300 1.9111626 0.19317346 2.1216597 1.430974 1657.9242 + 3400 1.9538368 0.14833057 2.1210144 1.2276261 1657.9242 + 3500 1.9244329 0.17929291 2.0825169 1.3186835 1657.9242 + 3600 1.9511869 0.15107062 2.1197982 1.2271623 1657.9242 + 3700 1.9369647 0.16601964 2.0970193 1.2813174 1657.9242 + 3800 1.9418163 0.16093067 2.1231369 1.2354415 1657.9242 + 3900 1.9450511 0.15759761 2.1394612 1.2392 1657.9242 + 4000 1.9350034 0.1681995 2.1142685 1.2676915 1657.9242 +Loop time of 2.40524 on 1 procs for 2000 steps with 400 atoms + +Pair time (%) = 2.26117 (94.0102) +Neigh time (%) = 0.00471711 (0.196118) +Comm time (%) = 0.0132644 (0.551481) +Outpt time (%) = 0.000371456 (0.0154436) +Other time (%) = 0.125716 (5.22677) + +Nlocal: 400 ave 400 max 400 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 209 ave 209 max 209 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1903 ave 1903 max 1903 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1903 +Ave neighs/atom = 4.7575 +Neighbor list builds = 49 +Dangerous builds = 0 diff --git a/examples/ellipse/log.ellipse.resquared.18Feb13.linux.4 b/examples/ellipse/log.ellipse.resquared.18Feb13.linux.4 new file mode 100644 index 000000000..a79b88a01 --- /dev/null +++ b/examples/ellipse/log.ellipse.resquared.18Feb13.linux.4 @@ -0,0 +1,157 @@ +LAMMPS (18 Feb 2013) +# RESquared ellipsoids in LJ background fluid + +units lj +atom_style ellipsoid +dimension 2 + +lattice sq 0.02 +Lattice spacing in x,y,z = 7.07107 7.07107 7.07107 +region box block 0 20 0 20 -0.5 0.5 +create_box 2 box +Created orthogonal box = (0 0 -3.53553) to (141.421 141.421 3.53553) + 2 by 2 by 1 MPI processor grid +create_atoms 1 box +Created 400 atoms + +set group all type/fraction 2 0.1 95392 + 45 settings made for type/fraction +set type 1 mass 1.0 + 355 settings made for mass +set type 2 mass 1.5 + 45 settings made for mass +set type 1 shape 1 1 1 + 355 settings made for shape +set type 2 shape 3 1 1 + 45 settings made for shape +set group all quat/random 18238 + 400 settings made for quat/random + +compute rot all temp/asphere +group spheroid type 1 +355 atoms in group spheroid +variable dof equal count(spheroid)+2 +compute_modify rot extra ${dof} +compute_modify rot extra 357 + +velocity all create 2.4 87287 loop geom + +pair_style resquared 4.0 +pair_coeff 1 1 3.0 1 1 1 1 1 1 1 2.5 +pair_coeff 1 2 3.0 1 1 1 1 0 0 0 +pair_coeff 2 2 1.0 1 1 1 0.2 0 0 0 + +neighbor 0.8 bin + +thermo_style custom step c_rot epair etotal press vol +thermo 100 + +timestep 0.002 + +compute q all property/atom quatw quati quatj quatk + +#dump 1 all custom 100 dump.ellipse.resquared # id type x y z c_q[1] c_q[2] c_q[3] c_q[4] + +#dump 1 all image 100 image.*.jpg type type # zoom 1.6 center d 0.5 0.5 0.5 +#dump_modify 1 pad 4 adiam 1 1.0 adiam 2 2.0 + +fix 1 all npt/asphere temp 2.0 2.0 0.1 iso 0.0 1.0 1.0 mtk no pchain 0 tchain 1 +fix 2 all enforce2d + +compute_modify 1_temp extra ${dof} +compute_modify 1_temp extra 357 + +# equilibrate to shrink box around dilute system + +run 2000 +Memory usage per processor = 3.39987 Mbytes +Step rot E_pair TotEng Press Volume + 0 2.2718861 0 2.394 0.04788 20000 + 100 1.7443002 0 1.8380563 0.03576216 20558.672 + 200 2.2770454 0 2.3994366 0.046545139 20620.298 + 300 1.8573283 0 1.9571597 0.04240689 18460.771 + 400 2.1708604 -2.7650654e-05 2.2875165 0.066837495 13689.498 + 500 1.997512 0.016920625 2.0564634 0.11517748 8482.9706 + 600 2.0622304 0.078679437 2.0821362 0.28827312 4776.2481 + 700 2.1106581 0.19687916 2.326279 0.85203631 2756.4602 + 800 1.745752 0.29267549 1.978786 1.6290595 1832.812 + 900 1.7925965 0.24064027 2.0273447 1.7295568 1516.7688 + 1000 1.8280597 0.16642381 1.9844257 1.4314533 1517.3656 + 1100 2.157879 0.10561715 2.2607067 0.98795205 1744.9669 + 1200 1.7966771 0.057760855 1.8309261 0.54369976 2182.8259 + 1300 2.2982472 0.036382605 2.3348878 0.45715755 2731.1166 + 1400 1.7666501 0.038109497 1.7892555 0.32977405 3230.78 + 1500 2.3048922 0.081153096 2.376275 0.45835895 3431.9991 + 1600 1.8588345 0.067622658 1.9190878 0.39494686 3276.3398 + 1700 2.1798404 0.1400767 2.3395072 0.71093539 2829.7905 + 1800 1.9307392 0.14286145 2.0646696 0.84046137 2320.9547 + 1900 2.0667728 0.16459518 2.1859494 1.1672332 1900.3276 + 2000 1.9311181 0.17205165 2.1209583 1.3796723 1657.9242 +Loop time of 0.434882 on 4 procs for 2000 steps with 400 atoms + +Pair time (%) = 0.304381 (69.9918) +Neigh time (%) = 0.00315994 (0.726621) +Comm time (%) = 0.0521417 (11.9899) +Outpt time (%) = 0.000434577 (0.09993) +Other time (%) = 0.0747641 (17.1918) + +Nlocal: 100 ave 109 max 96 min +Histogram: 2 0 1 0 0 0 0 0 0 1 +Nghost: 116 ave 120 max 109 min +Histogram: 1 0 0 0 0 0 1 0 0 2 +Neighs: 471.5 ave 499 max 455 min +Histogram: 2 0 0 0 1 0 0 0 0 1 + +Total # of neighbors = 1886 +Ave neighs/atom = 4.715 +Neighbor list builds = 179 +Dangerous builds = 148 + +# run dynamics on dense system + +unfix 1 +fix 1 all nve/asphere + +run 2000 +Memory usage per processor = 3.40071 Mbytes +Step rot E_pair TotEng Press Volume + 2000 1.9311181 0.17205165 2.1209583 1.3796723 1657.9242 + 2100 1.9516972 0.15050034 2.1113621 1.1750685 1657.9242 + 2200 1.9410444 0.1617683 2.122019 1.2634696 1657.9242 + 2300 1.918524 0.185457 2.1121008 1.3486177 1657.9242 + 2400 1.9148973 0.18929207 2.1281553 1.3450222 1657.9242 + 2500 1.8892245 0.21635014 2.1016576 1.5081781 1657.9242 + 2600 1.9450941 0.15744769 2.0838764 1.2106283 1657.9242 + 2700 1.9229729 0.18066636 2.1170012 1.3384025 1657.9242 + 2800 1.9512215 0.15099706 2.0988077 1.2134331 1657.9242 + 2900 1.9211263 0.18279161 2.0994515 1.362072 1657.9242 + 3000 1.9067874 0.19775131 2.0931298 1.415749 1657.9242 + 3100 1.9114597 0.1929634 2.1126573 1.4113467 1657.9242 + 3200 1.9427391 0.15998497 2.0865325 1.3075156 1657.9242 + 3300 1.9111628 0.19317321 2.1216596 1.4309722 1657.9242 + 3400 1.9538367 0.14833072 2.1210148 1.2276275 1657.9242 + 3500 1.9244321 0.17929374 2.0825174 1.3186878 1657.9242 + 3600 1.9511866 0.15107093 2.1197989 1.2271649 1657.9242 + 3700 1.9369592 0.16602536 2.0970215 1.2813456 1657.9242 + 3800 1.9418194 0.16092741 2.1231381 1.2354327 1657.9242 + 3900 1.9450474 0.15760145 2.1394611 1.2392217 1657.9242 + 4000 1.9350001 0.16820285 2.114271 1.2677094 1657.9242 +Loop time of 0.696722 on 4 procs for 2000 steps with 400 atoms + +Pair time (%) = 0.574434 (82.448) +Neigh time (%) = 0.00124782 (0.179099) +Comm time (%) = 0.0821022 (11.7841) +Outpt time (%) = 0.000450253 (0.0646245) +Other time (%) = 0.0384886 (5.52423) + +Nlocal: 100 ave 107 max 97 min +Histogram: 1 2 0 0 0 0 0 0 0 1 +Nghost: 117.5 ave 121 max 115 min +Histogram: 1 1 0 0 0 1 0 0 0 1 +Neighs: 475.75 ave 511 max 446 min +Histogram: 1 0 0 1 1 0 0 0 0 1 + +Total # of neighbors = 1903 +Ave neighs/atom = 4.7575 +Neighbor list builds = 49 +Dangerous builds = 0 diff --git a/examples/flow/log.flow.couette.18Feb13.linux.1 b/examples/flow/log.flow.couette.18Feb13.linux.1 new file mode 100644 index 000000000..68941d429 --- /dev/null +++ b/examples/flow/log.flow.couette.18Feb13.linux.1 @@ -0,0 +1,127 @@ +LAMMPS (18 Feb 2013) +# 2-d LJ flow simulation + +dimension 2 +boundary p s p + +atom_style atomic +neighbor 0.3 bin +neigh_modify delay 5 + +# create geometry + +lattice hex 0.7 +Lattice spacing in x,y,z = 1.28436 2.22457 1.28436 +region box block 0 20 0 10 -0.25 0.25 +create_box 3 box +Created orthogonal box = (0 0 -0.321089) to (25.6871 22.2457 0.321089) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 420 atoms + +mass 1 1.0 +mass 2 1.0 +mass 3 1.0 + +# LJ potentials + +pair_style lj/cut 1.12246 +pair_coeff * * 1.0 1.0 1.12246 + +# define groups + +region 1 block INF INF INF 1.25 INF INF +group lower region 1 +60 atoms in group lower +region 2 block INF INF 8.75 INF INF INF +group upper region 2 +60 atoms in group upper +group boundary union lower upper +120 atoms in group boundary +group flow subtract all boundary +300 atoms in group flow + +set group lower type 2 + 60 settings made for type +set group upper type 3 + 60 settings made for type + +# initial velocities + +compute mobile flow temp +velocity flow create 1.0 482748 temp mobile +fix 1 all nve +fix 2 flow temp/rescale 200 1.0 1.0 0.02 1.0 +fix_modify 2 temp mobile + +# Couette flow + +velocity lower set 0.0 0.0 0.0 +velocity upper set 3.0 0.0 0.0 +fix 3 boundary setforce 0.0 0.0 0.0 +fix 4 all enforce2d + +# Poiseuille flow + +#velocity boundary set 0.0 0.0 0.0 +#fix 3 lower setforce 0.0 0.0 0.0 +#fix 4 upper setforce 0.0 NULL 0.0 +#fix 5 upper aveforce 0.0 -1.0 0.0 +#fix 6 flow addforce 0.5 0.0 0.0 +#fix 7 all enforce2d + +# Run + +timestep 0.003 +thermo 500 +thermo_modify temp mobile +WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:436) + +#dump 1 all atom 500 dump.flow + +#dump 1 all image 100 image.*.jpg type type # zoom 1.6 adiam 1.2 +#dump_modify 1 pad 5 + +run 10000 +Memory usage per processor = 2.06376 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 1 0 0 0.71190476 0.52314537 571.54286 + 500 1.0644427 -0.31382888 0 0.44395296 3.0013076 571.54286 + 1000 1 -0.42965445 0 0.28225032 2.9612165 571.54286 + 1500 1.0739874 -0.41189772 0 0.35267901 2.5621951 571.54286 + 2000 1 -0.40814276 0 0.303762 2.9229578 571.54286 + 2500 1.193111 -0.38495952 0 0.46442186 2.8338993 571.54286 + 3000 1 -0.45584623 0 0.25605853 2.6569248 571.54286 + 3500 0.98858828 -0.44619629 0 0.25758441 2.6526913 571.54286 + 4000 1 -0.43273535 0 0.27916941 2.4570212 571.54286 + 4500 1.0805289 -0.34947719 0 0.41975647 2.5797635 571.54286 + 5000 1 -0.44623035 0 0.26567441 2.3488673 571.54286 + 5500 1.0821688 -0.41710054 0 0.35330058 2.6341553 571.54286 + 6000 1 -0.435398 0 0.27650676 2.496566 571.54286 + 6500 1.0788214 -0.46009514 0 0.30792295 2.3714035 571.54286 + 7000 1 -0.46345696 0 0.2484478 2.5780441 571.54286 + 7500 1.0331063 -0.436765 0 0.29870828 2.2415868 571.54286 + 8000 1 -0.42418776 0 0.287717 2.3469791 571.54286 + 8500 1.0898295 -0.42615905 0 0.3496958 2.6162262 571.54286 + 9000 1 -0.42341477 0 0.28849 2.5134824 571.54286 + 9500 1.0851884 -0.4442208 0 0.32833001 2.4872143 571.54286 + 10000 1 -0.39800556 0 0.3138992 2.5008138 571.54286 +Loop time of 0.284207 on 1 procs for 10000 steps with 420 atoms + +Pair time (%) = 0.126346 (44.4557) +Neigh time (%) = 0.0494514 (17.3998) +Comm time (%) = 0.00911665 (3.20775) +Outpt time (%) = 0.000174761 (0.0614907) +Other time (%) = 0.099118 (34.8753) + +Nlocal: 420 ave 420 max 420 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 48 ave 48 max 48 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 943 ave 943 max 943 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 943 +Ave neighs/atom = 2.24524 +Neighbor list builds = 983 +Dangerous builds = 0 diff --git a/examples/flow/log.flow.couette.18Feb13.linux.4 b/examples/flow/log.flow.couette.18Feb13.linux.4 new file mode 100644 index 000000000..6398ffca0 --- /dev/null +++ b/examples/flow/log.flow.couette.18Feb13.linux.4 @@ -0,0 +1,127 @@ +LAMMPS (18 Feb 2013) +# 2-d LJ flow simulation + +dimension 2 +boundary p s p + +atom_style atomic +neighbor 0.3 bin +neigh_modify delay 5 + +# create geometry + +lattice hex 0.7 +Lattice spacing in x,y,z = 1.28436 2.22457 1.28436 +region box block 0 20 0 10 -0.25 0.25 +create_box 3 box +Created orthogonal box = (0 0 -0.321089) to (25.6871 22.2457 0.321089) + 2 by 2 by 1 MPI processor grid +create_atoms 1 box +Created 420 atoms + +mass 1 1.0 +mass 2 1.0 +mass 3 1.0 + +# LJ potentials + +pair_style lj/cut 1.12246 +pair_coeff * * 1.0 1.0 1.12246 + +# define groups + +region 1 block INF INF INF 1.25 INF INF +group lower region 1 +60 atoms in group lower +region 2 block INF INF 8.75 INF INF INF +group upper region 2 +60 atoms in group upper +group boundary union lower upper +120 atoms in group boundary +group flow subtract all boundary +300 atoms in group flow + +set group lower type 2 + 60 settings made for type +set group upper type 3 + 60 settings made for type + +# initial velocities + +compute mobile flow temp +velocity flow create 1.0 482748 temp mobile +fix 1 all nve +fix 2 flow temp/rescale 200 1.0 1.0 0.02 1.0 +fix_modify 2 temp mobile + +# Couette flow + +velocity lower set 0.0 0.0 0.0 +velocity upper set 3.0 0.0 0.0 +fix 3 boundary setforce 0.0 0.0 0.0 +fix 4 all enforce2d + +# Poiseuille flow + +#velocity boundary set 0.0 0.0 0.0 +#fix 3 lower setforce 0.0 0.0 0.0 +#fix 4 upper setforce 0.0 NULL 0.0 +#fix 5 upper aveforce 0.0 -1.0 0.0 +#fix 6 flow addforce 0.5 0.0 0.0 +#fix 7 all enforce2d + +# Run + +timestep 0.003 +thermo 500 +thermo_modify temp mobile +WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:436) + +#dump 1 all atom 500 dump.flow + +#dump 1 all image 100 image.*.jpg type type # zoom 1.6 adiam 1.2 +#dump_modify 1 pad 5 + +run 10000 +Memory usage per processor = 2.06627 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 1 0 0 0.71190476 0.52314537 571.54286 + 500 1.0951876 -0.33403931 0 0.44562996 3.2502319 571.54286 + 1000 1 -0.3731019 0 0.33880286 2.8561715 571.54286 + 1500 1.0366879 -0.36031105 0 0.37771198 3.0196355 571.54286 + 2000 1 -0.41052955 0 0.30137522 2.865194 571.54286 + 2500 1.1228407 -0.37042187 0 0.4289338 2.9445246 571.54286 + 3000 1 -0.38445444 0 0.32745032 2.5935182 571.54286 + 3500 0.9837004 -0.45271556 0 0.24758544 2.7982195 571.54286 + 4000 1 -0.39733214 0 0.31457262 2.5610834 571.54286 + 4500 1.1185501 -0.40471335 0 0.39158777 2.4136693 571.54286 + 5000 1 -0.41474863 0 0.29715613 2.5475686 571.54286 + 5500 1.0417966 -0.3742507 0 0.36740927 2.4667154 571.54286 + 6000 1 -0.45012825 0 0.26177652 2.569894 571.54286 + 6500 1.1544519 -0.3964682 0 0.42539161 2.5635202 571.54286 + 7000 1 -0.44665963 0 0.26524513 2.4335307 571.54286 + 7500 0.97729968 -0.47377977 0 0.22196453 2.7482936 571.54286 + 8000 1 -0.42864525 0 0.28325951 2.3927949 571.54286 + 8500 1.0967901 -0.40513897 0 0.37567113 2.612602 571.54286 + 9000 1 -0.3847711 0 0.32713366 2.6900106 571.54286 + 9500 1.0085423 -0.4393538 0 0.27863229 2.4411599 571.54286 + 10000 1 -0.44847346 0 0.26343131 2.4997148 571.54286 +Loop time of 0.160618 on 4 procs for 10000 steps with 420 atoms + +Pair time (%) = 0.032594 (20.2929) +Neigh time (%) = 0.0132387 (8.24237) +Comm time (%) = 0.070047 (43.6109) +Outpt time (%) = 0.00035125 (0.218687) +Other time (%) = 0.044387 (27.6351) + +Nlocal: 105 ave 115 max 94 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 40.25 ave 43 max 39 min +Histogram: 2 0 1 0 0 0 0 0 0 1 +Neighs: 235.75 ave 297 max 170 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 943 +Ave neighs/atom = 2.24524 +Neighbor list builds = 965 +Dangerous builds = 0 diff --git a/examples/flow/log.flow.pois.18Feb13.linux.1 b/examples/flow/log.flow.pois.18Feb13.linux.1 new file mode 100644 index 000000000..7c69c839c --- /dev/null +++ b/examples/flow/log.flow.pois.18Feb13.linux.1 @@ -0,0 +1,127 @@ +LAMMPS (18 Feb 2013) +# 2-d LJ flow simulation + +dimension 2 +boundary p s p + +atom_style atomic +neighbor 0.3 bin +neigh_modify delay 5 + +# create geometry + +lattice hex 0.7 +Lattice spacing in x,y,z = 1.28436 2.22457 1.28436 +region box block 0 20 0 10 -0.25 0.25 +create_box 3 box +Created orthogonal box = (0 0 -0.321089) to (25.6871 22.2457 0.321089) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 420 atoms + +mass 1 1.0 +mass 2 1.0 +mass 3 1.0 + +# LJ potentials + +pair_style lj/cut 1.12246 +pair_coeff * * 1.0 1.0 1.12246 + +# define groups + +region 1 block INF INF INF 1.25 INF INF +group lower region 1 +60 atoms in group lower +region 2 block INF INF 8.75 INF INF INF +group upper region 2 +60 atoms in group upper +group boundary union lower upper +120 atoms in group boundary +group flow subtract all boundary +300 atoms in group flow + +set group lower type 2 + 60 settings made for type +set group upper type 3 + 60 settings made for type + +# initial velocities + +compute mobile flow temp +velocity flow create 1.0 482748 temp mobile +fix 1 all nve +fix 2 flow temp/rescale 200 1.0 1.0 0.02 1.0 +fix_modify 2 temp mobile + +# Couette flow + +#velocity lower set 0.0 0.0 0.0 +#velocity upper set 3.0 0.0 0.0 +#fix 3 boundary setforce 0.0 0.0 0.0 +#fix 4 all enforce2d + +# Poiseuille flow + +velocity boundary set 0.0 0.0 0.0 +fix 3 lower setforce 0.0 0.0 0.0 +fix 4 upper setforce 0.0 NULL 0.0 +fix 5 upper aveforce 0.0 -1.0 0.0 +fix 6 flow addforce 0.5 0.0 0.0 +fix 7 all enforce2d + +# Run + +timestep 0.003 +thermo 500 +thermo_modify temp mobile +WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:436) + +#dump 1 all atom 500 dump.flow + +#dump 1 all image 100 image.*.jpg type type # zoom 1.6 adiam 1.5 +#dump_modify 1 pad 5 + +run 10000 +Memory usage per processor = 2.06376 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 1 0 0 0.71190476 0.52314537 571.54286 + 500 1.0990751 -0.36396768 0 0.41846911 2.522517 575.55806 + 1000 1 -0.34609791 0 0.36580685 1.9736175 584.67179 + 1500 1.2112861 -0.39062708 0 0.47169327 1.521881 587.24778 + 2000 1 -0.39956949 0 0.31233527 1.2496669 583.00676 + 2500 1.2236323 -0.40128446 0 0.46982521 1.4276891 570.03729 + 3000 1 -0.48849341 0 0.22341135 1.5091366 553.64637 + 3500 1.2404531 -0.63017461 0 0.25290984 1.7681313 535.22607 + 4000 1 -0.71551407 0 -0.003609313 2.2075137 516.73151 + 4500 1.2253143 -0.76279415 0 0.10951296 2.6154841 503.20466 + 5000 1 -0.79031519 0 -0.078410425 3.0914492 499.10917 + 5500 1.2025432 -0.74031121 0 0.115785 2.5889437 502.17138 + 6000 1 -0.64454518 0 0.067359583 2.0907022 510.47702 + 6500 1.2112733 -0.65703634 0 0.20527486 2.054449 515.41213 + 7000 1 -0.61856581 0 0.093338954 1.9843361 516.79512 + 7500 1.2212907 -0.67431193 0 0.19513077 1.9939559 517.17301 + 8000 1 -0.69966668 0 0.012238083 2.1559293 510.52934 + 8500 1.2245982 -0.73461969 0 0.13717758 2.4482542 506.2679 + 9000 1 -0.697338 0 0.014566762 2.4757604 503.86953 + 9500 1.1882 -0.66622491 0 0.17966032 2.3295348 505.67684 + 10000 1 -0.70364194 0 0.008262826 2.218568 507.64681 +Loop time of 0.328633 on 1 procs for 10000 steps with 420 atoms + +Pair time (%) = 0.139281 (42.3819) +Neigh time (%) = 0.028775 (8.75596) +Comm time (%) = 0.00759435 (2.31089) +Outpt time (%) = 0.000191689 (0.058329) +Other time (%) = 0.152791 (46.493) + +Nlocal: 420 ave 420 max 420 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 50 ave 50 max 50 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1116 ave 1116 max 1116 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1116 +Ave neighs/atom = 2.65714 +Neighbor list builds = 563 +Dangerous builds = 0 diff --git a/examples/flow/log.flow.pois.18Feb13.linux.4 b/examples/flow/log.flow.pois.18Feb13.linux.4 new file mode 100644 index 000000000..4daa25512 --- /dev/null +++ b/examples/flow/log.flow.pois.18Feb13.linux.4 @@ -0,0 +1,127 @@ +LAMMPS (18 Feb 2013) +# 2-d LJ flow simulation + +dimension 2 +boundary p s p + +atom_style atomic +neighbor 0.3 bin +neigh_modify delay 5 + +# create geometry + +lattice hex 0.7 +Lattice spacing in x,y,z = 1.28436 2.22457 1.28436 +region box block 0 20 0 10 -0.25 0.25 +create_box 3 box +Created orthogonal box = (0 0 -0.321089) to (25.6871 22.2457 0.321089) + 2 by 2 by 1 MPI processor grid +create_atoms 1 box +Created 420 atoms + +mass 1 1.0 +mass 2 1.0 +mass 3 1.0 + +# LJ potentials + +pair_style lj/cut 1.12246 +pair_coeff * * 1.0 1.0 1.12246 + +# define groups + +region 1 block INF INF INF 1.25 INF INF +group lower region 1 +60 atoms in group lower +region 2 block INF INF 8.75 INF INF INF +group upper region 2 +60 atoms in group upper +group boundary union lower upper +120 atoms in group boundary +group flow subtract all boundary +300 atoms in group flow + +set group lower type 2 + 60 settings made for type +set group upper type 3 + 60 settings made for type + +# initial velocities + +compute mobile flow temp +velocity flow create 1.0 482748 temp mobile +fix 1 all nve +fix 2 flow temp/rescale 200 1.0 1.0 0.02 1.0 +fix_modify 2 temp mobile + +# Couette flow + +#velocity lower set 0.0 0.0 0.0 +#velocity upper set 3.0 0.0 0.0 +#fix 3 boundary setforce 0.0 0.0 0.0 +#fix 4 all enforce2d + +# Poiseuille flow + +velocity boundary set 0.0 0.0 0.0 +fix 3 lower setforce 0.0 0.0 0.0 +fix 4 upper setforce 0.0 NULL 0.0 +fix 5 upper aveforce 0.0 -1.0 0.0 +fix 6 flow addforce 0.5 0.0 0.0 +fix 7 all enforce2d + +# Run + +timestep 0.003 +thermo 500 +thermo_modify temp mobile +WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:436) + +#dump 1 all atom 500 dump.flow + +#dump 1 all image 100 image.*.jpg type type # zoom 1.6 adiam 1.5 +#dump_modify 1 pad 5 + +run 10000 +Memory usage per processor = 2.06627 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 1 0 0 0.71190476 0.52314537 571.54286 + 500 1.0758737 -0.36090417 0 0.40501541 2.7822308 575.0659 + 1000 1 -0.35701441 0 0.35489035 2.0575313 585.71407 + 1500 1.2368663 -0.37709732 0 0.50343367 1.4865879 587.193 + 2000 1 -0.39362939 0 0.31827537 1.4236 578.9418 + 2500 1.2272957 -0.423819 0 0.44989866 1.454461 570.15856 + 3000 1 -0.49143403 0 0.22047073 1.5345951 554.98633 + 3500 1.2444908 -0.59761803 0 0.28834092 1.875379 537.01606 + 4000 1 -0.70133161 0 0.010573147 2.1395416 521.46845 + 4500 1.2212352 -0.74763375 0 0.1217694 2.7598268 507.63512 + 5000 1 -0.7889135 0 -0.077008742 2.9809426 501.21601 + 5500 1.1965673 -0.78262115 0 0.069220825 2.8192028 505.3984 + 6000 1 -0.71434201 0 -0.0024372499 2.346053 512.05291 + 6500 1.203859 -0.67621716 0 0.18081576 2.1621043 518.624 + 7000 1 -0.66493592 0 0.046968842 1.8459166 519.01312 + 7500 1.2065975 -0.69903932 0 0.15994317 2.0439995 515.42888 + 8000 1 -0.71320172 0 -0.0012969589 2.1303566 511.98833 + 8500 1.2146567 -0.72062191 0 0.144098 2.4268382 504.80659 + 9000 1 -0.74806158 0 -0.036156822 2.5758196 502.43487 + 9500 1.1970932 -0.73220717 0 0.1200092 2.585169 504.06803 + 10000 1 -0.71105178 0 0.00085297794 2.3528576 507.92052 +Loop time of 0.230103 on 4 procs for 10000 steps with 420 atoms + +Pair time (%) = 0.0363874 (15.8136) +Neigh time (%) = 0.00789845 (3.43258) +Comm time (%) = 0.0856229 (37.2107) +Outpt time (%) = 0.000398636 (0.173243) +Other time (%) = 0.0997953 (43.3699) + +Nlocal: 105 ave 107 max 103 min +Histogram: 1 0 0 0 0 2 0 0 0 1 +Nghost: 42.75 ave 46 max 37 min +Histogram: 1 0 0 0 0 0 0 2 0 1 +Neighs: 276.5 ave 295 max 257 min +Histogram: 1 0 1 0 0 0 0 0 1 1 + +Total # of neighbors = 1106 +Ave neighs/atom = 2.63333 +Neighbor list builds = 564 +Dangerous builds = 0 diff --git a/examples/friction/log.friction.18Feb13.linux.1 b/examples/friction/log.friction.18Feb13.linux.1 new file mode 100644 index 000000000..7365f1ec9 --- /dev/null +++ b/examples/friction/log.friction.18Feb13.linux.1 @@ -0,0 +1,145 @@ +LAMMPS (18 Feb 2013) +# 2d friction simulation + +dimension 2 +boundary p s p + +atom_style atomic +neighbor 0.3 bin +neigh_modify delay 5 + +# create geometry + +lattice hex 0.9 +Lattice spacing in x,y,z = 1.1327 1.96189 1.1327 +region box block 0 50 0 22 -0.25 0.25 +create_box 4 box +Created orthogonal box = (0 0 -0.283174) to (56.6348 43.1615 0.283174) + 1 by 1 by 1 MPI processor grid + +mass 1 1.0 +mass 2 1.0 +mass 3 1.0 +mass 4 1.0 + +# atom regions + +region lo-fixed block INF INF INF 1.1 INF INF +region lo-slab block INF INF INF 7 INF INF +region above-lo block INF INF INF 7 INF INF side out +region hi-fixed block INF INF 20.9 INF INF INF +region hi-slab block INF INF 15 INF INF INF +region below-hi block INF INF 15 INF INF INF side out +region lo-asperity sphere 32 7 0 8 +region hi-asperity sphere 18 15 0 8 +region lo-half-sphere intersect 2 lo-asperity above-lo +region hi-half-sphere intersect 2 hi-asperity below-hi + +# create 2 surfaces with asperities + +create_atoms 1 region lo-slab +Created 750 atoms +create_atoms 1 region hi-slab +Created 750 atoms +create_atoms 2 region lo-half-sphere +Created 112 atoms +create_atoms 3 region hi-half-sphere +Created 112 atoms + +# LJ potentials + +pair_style lj/cut 2.5 +pair_coeff * * 1.0 1.0 2.5 + +# define groups + +group lo region lo-slab +750 atoms in group lo +group lo type 2 +862 atoms in group lo +group hi region hi-slab +750 atoms in group hi +group hi type 3 +862 atoms in group hi +group lo-fixed region lo-fixed +150 atoms in group lo-fixed +group hi-fixed region hi-fixed +150 atoms in group hi-fixed +group boundary union lo-fixed hi-fixed +300 atoms in group boundary +group mobile subtract all boundary +1424 atoms in group mobile + +set group lo-fixed type 4 + 150 settings made for type +set group hi-fixed type 4 + 150 settings made for type + +# initial velocities + +compute new mobile temp/partial 0 1 0 +velocity mobile create 0.1 482748 temp new +velocity hi set 1.0 0.0 0.0 sum yes + +# fixes + +fix 1 all nve +fix 2 boundary setforce 0.0 0.0 0.0 +fix 3 mobile temp/rescale 200 0.1 0.1 0.02 1.0 +fix_modify 3 temp new + +# Run + +timestep 0.0025 +thermo 1000 +thermo_modify temp new +WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:436) + +#dump 1 all atom 500 dump.friction + +#dump 1 all image 500 image.*.jpg type type # zoom 1.6 adiam 1.5 +#dump_modify 1 pad 5 + +run 20000 +Memory usage per processor = 2.06912 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 0.1 -3.1333672 0 -3.0921259 -1.1437867 2444.9333 + 1000 0.1 -3.0915465 0 -3.0503052 0.010015559 2444.9333 + 2000 0.1 -3.0826487 0 -3.0414074 -0.42012889 2444.9333 + 3000 0.089819692 -3.07584 0 -3.0387972 -0.25252108 2444.9333 + 4000 0.098489874 -3.0667093 0 -3.0260907 -0.25506538 2444.9333 + 5000 0.11379986 -3.0557087 0 -3.0087762 -0.080871179 2444.9333 + 6000 0.11269179 -3.04532 0 -2.9988445 -0.33381202 2444.9333 + 7000 0.1 -3.0380598 0 -2.9968185 -0.32423909 2444.9333 + 8000 0.1 -3.0346453 0 -2.993404 -0.38015347 2444.9333 + 9000 0.1 -3.0324305 0 -2.9911892 -0.42940009 2444.9333 + 10000 0.11811429 -3.0334969 0 -2.984785 -0.32538147 2444.9333 + 11000 0.11627653 -3.0344827 0 -2.9865288 -0.45037424 2444.9333 + 12000 0.11250787 -3.0472157 0 -3.000816 -0.27347069 2444.9333 + 13000 0.11429889 -3.0455404 0 -2.9984021 -0.28832736 2444.9333 + 14000 0.11292741 -3.0466673 0 -3.0000946 -0.38939496 2444.9333 + 15000 0.11239299 -3.0460428 0 -2.9996905 -0.35437935 2444.9333 + 16000 0.11775554 -3.0457709 0 -2.997207 -0.14263984 2444.9333 + 17000 0.11456908 -3.0459128 0 -2.998663 -0.3686153 2444.9333 + 18000 0.1165453 -3.0454305 0 -2.9973657 -0.3572725 2444.9333 + 19000 0.11403056 -3.0440495 0 -2.9970218 -0.25462158 2444.9333 + 20000 0.11801421 -3.0462201 0 -2.9975495 -0.23484136 2444.9333 +Loop time of 5.71207 on 1 procs for 20000 steps with 1724 atoms + +Pair time (%) = 4.62848 (81.0298) +Neigh time (%) = 0.305739 (5.35251) +Comm time (%) = 0.0428324 (0.749857) +Outpt time (%) = 0.000311375 (0.00545117) +Other time (%) = 0.73471 (12.8624) + +Nlocal: 1724 ave 1724 max 1724 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 147 ave 147 max 147 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 14384 ave 14384 max 14384 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14384 +Ave neighs/atom = 8.34339 +Neighbor list builds = 723 +Dangerous builds = 0 diff --git a/examples/friction/log.friction.18Feb13.linux.4 b/examples/friction/log.friction.18Feb13.linux.4 new file mode 100644 index 000000000..b5d935a85 --- /dev/null +++ b/examples/friction/log.friction.18Feb13.linux.4 @@ -0,0 +1,145 @@ +LAMMPS (18 Feb 2013) +# 2d friction simulation + +dimension 2 +boundary p s p + +atom_style atomic +neighbor 0.3 bin +neigh_modify delay 5 + +# create geometry + +lattice hex 0.9 +Lattice spacing in x,y,z = 1.1327 1.96189 1.1327 +region box block 0 50 0 22 -0.25 0.25 +create_box 4 box +Created orthogonal box = (0 0 -0.283174) to (56.6348 43.1615 0.283174) + 2 by 2 by 1 MPI processor grid + +mass 1 1.0 +mass 2 1.0 +mass 3 1.0 +mass 4 1.0 + +# atom regions + +region lo-fixed block INF INF INF 1.1 INF INF +region lo-slab block INF INF INF 7 INF INF +region above-lo block INF INF INF 7 INF INF side out +region hi-fixed block INF INF 20.9 INF INF INF +region hi-slab block INF INF 15 INF INF INF +region below-hi block INF INF 15 INF INF INF side out +region lo-asperity sphere 32 7 0 8 +region hi-asperity sphere 18 15 0 8 +region lo-half-sphere intersect 2 lo-asperity above-lo +region hi-half-sphere intersect 2 hi-asperity below-hi + +# create 2 surfaces with asperities + +create_atoms 1 region lo-slab +Created 750 atoms +create_atoms 1 region hi-slab +Created 750 atoms +create_atoms 2 region lo-half-sphere +Created 112 atoms +create_atoms 3 region hi-half-sphere +Created 112 atoms + +# LJ potentials + +pair_style lj/cut 2.5 +pair_coeff * * 1.0 1.0 2.5 + +# define groups + +group lo region lo-slab +750 atoms in group lo +group lo type 2 +862 atoms in group lo +group hi region hi-slab +750 atoms in group hi +group hi type 3 +862 atoms in group hi +group lo-fixed region lo-fixed +150 atoms in group lo-fixed +group hi-fixed region hi-fixed +150 atoms in group hi-fixed +group boundary union lo-fixed hi-fixed +300 atoms in group boundary +group mobile subtract all boundary +1424 atoms in group mobile + +set group lo-fixed type 4 + 150 settings made for type +set group hi-fixed type 4 + 150 settings made for type + +# initial velocities + +compute new mobile temp/partial 0 1 0 +velocity mobile create 0.1 482748 temp new +velocity hi set 1.0 0.0 0.0 sum yes + +# fixes + +fix 1 all nve +fix 2 boundary setforce 0.0 0.0 0.0 +fix 3 mobile temp/rescale 200 0.1 0.1 0.02 1.0 +fix_modify 3 temp new + +# Run + +timestep 0.0025 +thermo 1000 +thermo_modify temp new +WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:436) + +#dump 1 all atom 500 dump.friction + +#dump 1 all image 500 image.*.jpg type type # zoom 1.6 adiam 1.5 +#dump_modify 1 pad 5 + +run 20000 +Memory usage per processor = 2.06744 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 0.1 -3.1333672 0 -3.0921259 -1.1437867 2444.9333 + 1000 0.081958665 -3.0927273 0 -3.0589265 -0.021846131 2444.9333 + 2000 0.082641883 -3.0850764 0 -3.0509938 -0.44960195 2444.9333 + 3000 0.092293442 -3.0748001 0 -3.0367371 -0.25353161 2444.9333 + 4000 0.096012911 -3.0565129 0 -3.0169159 -0.027669541 2444.9333 + 5000 0.1 -3.0465555 0 -3.0053142 -0.099323956 2444.9333 + 6000 0.11642983 -3.0390782 0 -2.991061 -0.21034609 2444.9333 + 7000 0.11597774 -3.0331763 0 -2.9853456 -0.46345898 2444.9333 + 8000 0.11937899 -3.0305561 0 -2.9813226 -0.30773083 2444.9333 + 9000 0.111108 -3.0274067 0 -2.9815843 -0.5243749 2444.9333 + 10000 0.11666452 -3.0170603 0 -2.9689463 -0.37436916 2444.9333 + 11000 0.11005147 -3.0140407 0 -2.9686541 -0.46293236 2444.9333 + 12000 0.11286668 -3.0174735 0 -2.9709258 -0.28406396 2444.9333 + 13000 0.11280782 -3.0238036 0 -2.9772802 -0.41208934 2444.9333 + 14000 0.1 -3.0332072 0 -2.9919659 -0.1785001 2444.9333 + 15000 0.1148413 -3.0339717 0 -2.9866096 -0.4418584 2444.9333 + 16000 0.11194137 -3.0322089 0 -2.9860428 -0.29354474 2444.9333 + 17000 0.10699902 -3.0395654 0 -2.9954376 -0.37176577 2444.9333 + 18000 0.11091428 -3.0400366 0 -2.9942941 -0.19329155 2444.9333 + 19000 0.1094118 -3.0432032 0 -2.9980803 -0.38516174 2444.9333 + 20000 0.11137857 -3.0442022 0 -2.9982683 -0.37419199 2444.9333 +Loop time of 1.97972 on 4 procs for 20000 steps with 1724 atoms + +Pair time (%) = 1.18649 (59.9324) +Neigh time (%) = 0.0773743 (3.90835) +Comm time (%) = 0.432971 (21.8703) +Outpt time (%) = 0.000461817 (0.0233274) +Other time (%) = 0.282418 (14.2656) + +Nlocal: 431 ave 493 max 377 min +Histogram: 1 0 1 0 0 1 0 0 0 1 +Nghost: 96 ave 125 max 77 min +Histogram: 1 1 0 0 1 0 0 0 0 1 +Neighs: 3596 ave 4228 max 3139 min +Histogram: 1 1 0 0 0 1 0 0 0 1 + +Total # of neighbors = 14384 +Ave neighs/atom = 8.34339 +Neighbor list builds = 700 +Dangerous builds = 0 diff --git a/examples/gpu/log.gpu.melt.2.5.18Feb13.linux.1 b/examples/gpu/log.gpu.melt.2.5.18Feb13.linux.1 new file mode 100644 index 000000000..aa5b13c5b --- /dev/null +++ b/examples/gpu/log.gpu.melt.2.5.18Feb13.linux.1 @@ -0,0 +1,77 @@ +LAMMPS (18 Feb 2013) +# 3d Lennard-Jones melt + +newton off +package gpu force/neigh 0 1 1 + +variable x index 2 +variable y index 2 +variable z index 2 + +variable xx equal 20*$x +variable xx equal 20*2 +variable yy equal 20*$y +variable yy equal 20*2 +variable zz equal 20*$z +variable zz equal 20*2 + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +region box block 0 40 0 ${yy} 0 ${zz} +region box block 0 40 0 40 0 ${zz} +region box block 0 40 0 40 0 40 +create_box 1 box +Created orthogonal box = (0 0 0) to (67.1838 67.1838 67.1838) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 256000 atoms +mass 1 1.0 + +velocity all create 1.44 87287 loop geom + +pair_style lj/cut/gpu 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 20 check no + +fix 1 all nve + +thermo 100 +run 1000 +Memory usage per processor = 46.8462 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1.44 -6.7733685 0 -4.6133769 -5.0196738 + 100 0.75865618 -5.760326 0 -4.6223462 0.19586078 + 200 0.75643081 -5.7572862 0 -4.6226445 0.22641252 + 300 0.74927357 -5.7463992 0 -4.6224932 0.2973801 + 400 0.7404924 -5.7329247 0 -4.6221905 0.37767073 + 500 0.73092032 -5.7182616 0 -4.6218854 0.46900679 + 600 0.72315678 -5.706314 0 -4.621583 0.5348031 + 700 0.71597165 -5.6952207 0 -4.6212675 0.59549602 + 800 0.71194748 -5.6889042 0 -4.6209871 0.63784817 + 900 0.70596464 -5.6796285 0 -4.6206857 0.68573109 + 1000 0.70323336 -5.67534 0 -4.6204941 0.7069076 +Loop time of 19.9863 on 1 procs for 1000 steps with 256000 atoms + +Pair time (%) = 12.3568 (61.8261) +Neigh time (%) = 7.41482e-05 (0.000370995) +Comm time (%) = 1.09925 (5.50003) +Outpt time (%) = 0.0106428 (0.0532503) +Other time (%) = 6.51958 (32.6202) + +Nlocal: 256000 ave 256000 max 256000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 69905 ave 69905 max 69905 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 50 +Dangerous builds = 0 diff --git a/examples/gpu/log.gpu.melt.2.5.18Feb13.linux.4 b/examples/gpu/log.gpu.melt.2.5.18Feb13.linux.4 new file mode 100644 index 000000000..19793041a --- /dev/null +++ b/examples/gpu/log.gpu.melt.2.5.18Feb13.linux.4 @@ -0,0 +1,77 @@ +LAMMPS (18 Feb 2013) +# 3d Lennard-Jones melt + +newton off +package gpu force/neigh 0 1 1 + +variable x index 2 +variable y index 2 +variable z index 2 + +variable xx equal 20*$x +variable xx equal 20*2 +variable yy equal 20*$y +variable yy equal 20*2 +variable zz equal 20*$z +variable zz equal 20*2 + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +region box block 0 40 0 ${yy} 0 ${zz} +region box block 0 40 0 40 0 ${zz} +region box block 0 40 0 40 0 40 +create_box 1 box +Created orthogonal box = (0 0 0) to (67.1838 67.1838 67.1838) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 256000 atoms +mass 1 1.0 + +velocity all create 1.44 87287 loop geom + +pair_style lj/cut/gpu 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 20 check no + +fix 1 all nve + +thermo 100 +run 1000 +Memory usage per processor = 14.5208 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1.44 -6.7733685 0 -4.6133769 -5.0196738 + 100 0.75865619 -5.7603258 0 -4.622346 0.19586113 + 200 0.75643076 -5.7572857 0 -4.6226439 0.22641355 + 300 0.74927365 -5.7463989 0 -4.6224928 0.29738053 + 400 0.74049513 -5.7329265 0 -4.6221881 0.37765479 + 500 0.73092165 -5.7182628 0 -4.6218846 0.46899675 + 600 0.72307341 -5.7061845 0 -4.6215786 0.53536825 + 700 0.71593631 -5.6951696 0 -4.6212694 0.59644919 + 800 0.71106107 -5.6875486 0 -4.6209611 0.6450072 + 900 0.70789378 -5.6825117 0 -4.6206752 0.67079907 + 1000 0.70324302 -5.6753075 0 -4.6204471 0.71004301 +Loop time of 7.94848 on 4 procs for 1000 steps with 256000 atoms + +Pair time (%) = 4.79772 (60.3603) +Neigh time (%) = 5.11408e-05 (0.000643403) +Comm time (%) = 1.32216 (16.6341) +Outpt time (%) = 0.0349077 (0.439174) +Other time (%) = 1.79364 (22.5658) + +Nlocal: 64000 ave 64090 max 63900 min +Histogram: 1 0 0 1 0 0 0 0 1 1 +Nghost: 30521 ave 30604 max 30461 min +Histogram: 1 0 0 2 0 0 0 0 0 1 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 50 +Dangerous builds = 0 diff --git a/examples/gpu/log.gpu.melt.5.0.18Feb13.linux.1 b/examples/gpu/log.gpu.melt.5.0.18Feb13.linux.1 new file mode 100644 index 000000000..8f0dacc10 --- /dev/null +++ b/examples/gpu/log.gpu.melt.5.0.18Feb13.linux.1 @@ -0,0 +1,77 @@ +LAMMPS (18 Feb 2013) +# 3d Lennard-Jones melt + +newton off +package gpu force/neigh 0 1 1 threads_per_atom 8 + +variable x index 2 +variable y index 2 +variable z index 2 + +variable xx equal 20*$x +variable xx equal 20*2 +variable yy equal 20*$y +variable yy equal 20*2 +variable zz equal 20*$z +variable zz equal 20*2 + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +region box block 0 40 0 ${yy} 0 ${zz} +region box block 0 40 0 40 0 ${zz} +region box block 0 40 0 40 0 40 +create_box 1 box +Created orthogonal box = (0 0 0) to (67.1838 67.1838 67.1838) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 256000 atoms +mass 1 1.0 + +velocity all create 1.44 87287 loop geom + +pair_style lj/cut/gpu 5.0 +pair_coeff 1 1 1.0 1.0 5.0 + +neighbor 0.3 bin +neigh_modify delay 0 every 20 check no + +fix 1 all nve + +thermo 100 +run 1000 +Memory usage per processor = 58.5717 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1.44 -7.1616924 0 -5.0017009 -5.6743468 + 100 0.7599844 -6.1430228 0 -5.0030506 -0.43702259 + 200 0.75772866 -6.1397323 0 -5.0031437 -0.40563906 + 300 0.75029981 -6.1286575 0 -5.0032122 -0.33104595 + 400 0.73999172 -6.1132482 0 -5.003265 -0.24002804 + 500 0.73224839 -6.101694 0 -5.0033257 -0.16523398 + 600 0.72448053 -6.0900827 0 -5.0033661 -0.099467461 + 700 0.71878931 -6.0815935 0 -5.0034138 -0.044377743 + 800 0.71440115 -6.0750377 0 -5.0034401 -0.008074032 + 900 0.70942787 -6.0675896 0 -5.0034519 0.032869143 + 1000 0.70453362 -6.0602662 0 -5.0034699 0.069294492 +Loop time of 43.6376 on 1 procs for 1000 steps with 256000 atoms + +Pair time (%) = 35.9388 (82.3573) +Neigh time (%) = 7.1764e-05 (0.000164454) +Comm time (%) = 1.41024 (3.23171) +Outpt time (%) = 0.0104296 (0.0239005) +Other time (%) = 6.27813 (14.387) + +Nlocal: 256000 ave 256000 max 256000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 141796 ave 141796 max 141796 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 50 +Dangerous builds = 0 diff --git a/examples/gpu/log.gpu.melt.5.0.18Feb13.linux.4 b/examples/gpu/log.gpu.melt.5.0.18Feb13.linux.4 new file mode 100644 index 000000000..763ac43a0 --- /dev/null +++ b/examples/gpu/log.gpu.melt.5.0.18Feb13.linux.4 @@ -0,0 +1,77 @@ +LAMMPS (18 Feb 2013) +# 3d Lennard-Jones melt + +newton off +package gpu force/neigh 0 1 1 threads_per_atom 8 + +variable x index 2 +variable y index 2 +variable z index 2 + +variable xx equal 20*$x +variable xx equal 20*2 +variable yy equal 20*$y +variable yy equal 20*2 +variable zz equal 20*$z +variable zz equal 20*2 + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +region box block 0 40 0 ${yy} 0 ${zz} +region box block 0 40 0 40 0 ${zz} +region box block 0 40 0 40 0 40 +create_box 1 box +Created orthogonal box = (0 0 0) to (67.1838 67.1838 67.1838) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 256000 atoms +mass 1 1.0 + +velocity all create 1.44 87287 loop geom + +pair_style lj/cut/gpu 5.0 +pair_coeff 1 1 1.0 1.0 5.0 + +neighbor 0.3 bin +neigh_modify delay 0 every 20 check no + +fix 1 all nve + +thermo 100 +run 1000 +Memory usage per processor = 20.382 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1.44 -7.1616924 0 -5.0017009 -5.6743468 + 100 0.75998442 -6.1430228 0 -5.0030506 -0.43702261 + 200 0.75772866 -6.1397323 0 -5.0031437 -0.40563886 + 300 0.75029993 -6.1286577 0 -5.0032122 -0.33104749 + 400 0.73999255 -6.1132496 0 -5.0032651 -0.24002869 + 500 0.73223505 -6.1016739 0 -5.0033256 -0.16512851 + 600 0.72450374 -6.090118 0 -5.0033666 -0.099412819 + 700 0.71914115 -6.082123 0 -5.0034155 -0.04585998 + 800 0.71391558 -6.0743087 0 -5.0034395 -0.0061018629 + 900 0.70919683 -6.0672408 0 -5.0034497 0.033186808 + 1000 0.7053422 -6.0614666 0 -5.0034575 0.062941897 +Loop time of 21.0469 on 4 procs for 1000 steps with 256000 atoms + +Pair time (%) = 17.4649 (82.9807) +Neigh time (%) = 5.51939e-05 (0.000262242) +Comm time (%) = 1.69517 (8.05425) +Outpt time (%) = 0.0226806 (0.107762) +Other time (%) = 1.86413 (8.85702) + +Nlocal: 64000 ave 64103 max 63848 min +Histogram: 1 0 0 1 0 0 0 0 0 2 +Nghost: 64417.2 ave 64486 max 64349 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 50 +Dangerous builds = 0 diff --git a/examples/gpu/log.gpu.phosphate.18Feb13.linux.1 b/examples/gpu/log.gpu.phosphate.18Feb13.linux.1 new file mode 100644 index 000000000..c7e8306d5 --- /dev/null +++ b/examples/gpu/log.gpu.phosphate.18Feb13.linux.1 @@ -0,0 +1,75 @@ +LAMMPS (18 Feb 2013) +# GI-System + +units metal +newton off +package gpu force/neigh 0 1 1 + +atom_style charge +read_data data.phosphate + orthogonal box = (33.0201 33.0201 33.0201) to (86.9799 86.9799 86.9799) + 1 by 1 by 1 MPI processor grid + 10950 atoms + 10950 velocities + +replicate 3 3 3 + orthogonal box = (33.0201 33.0201 33.0201) to (194.899 194.899 194.899) + 1 by 1 by 1 MPI processor grid + 295650 atoms + +pair_style lj/cut/coul/long/gpu 15.0 + +pair_coeff 1 1 0.0 0.29 +pair_coeff 1 2 0.0 0.29 +pair_coeff 1 3 0.000668 2.5738064 +pair_coeff 2 2 0.0 0.29 +pair_coeff 2 3 0.004251 1.91988674 +pair_coeff 3 3 0.012185 2.91706967 + +kspace_style pppm/gpu 1e-5 + +neighbor 2.0 bin + +thermo 100 + +timestep 0.001 + +fix 1 all npt temp 400 400 0.01 iso 1000.0 1000.0 1.0 +run 200 +PPPM initialization ... + G vector (1/distance) = 0.210051 + grid = 108 108 108 + stencil order = 5 + estimated absolute RMS force accuracy = 0.000178801 + estimated relative force accuracy = 1.24171e-05 + using double precision FFTs + 3d grid and FFT values/proc = 1520875 1259712 +Memory usage per processor = 266.927 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 400.30257 -2381941.6 0 -2366643.8 -449.97088 4242016.4 + 100 411.69681 -2392428.5 0 -2376695.3 7046.6795 4308883.5 + 200 401.284 -2394152.5 0 -2378817.2 3243.274 4334284.4 +Loop time of 156.48 on 1 procs for 200 steps with 295650 atoms + +Pair time (%) = 12.2461 (7.82602) +Kspce time (%) = 81.8041 (52.2777) +Neigh time (%) = 0.0129185 (0.00825567) +Comm time (%) = 0.346706 (0.221566) +Outpt time (%) = 0.00171018 (0.0010929) +Other time (%) = 62.0683 (39.6654) + +FFT time (% of Kspce) = 57.1943 (69.9162) +FFT Gflps 3d (1d only) = 1.23749 2.95335 + +Nlocal: 295650 ave 295650 max 295650 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 226982 ave 226982 max 226982 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 6 +Dangerous builds = 0 +unfix 1 diff --git a/examples/gpu/log.gpu.phosphate.18Feb13.linux.4 b/examples/gpu/log.gpu.phosphate.18Feb13.linux.4 new file mode 100644 index 000000000..141b4d63d --- /dev/null +++ b/examples/gpu/log.gpu.phosphate.18Feb13.linux.4 @@ -0,0 +1,75 @@ +LAMMPS (18 Feb 2013) +# GI-System + +units metal +newton off +package gpu force/neigh 0 1 1 + +atom_style charge +read_data data.phosphate + orthogonal box = (33.0201 33.0201 33.0201) to (86.9799 86.9799 86.9799) + 1 by 2 by 2 MPI processor grid + 10950 atoms + 10950 velocities + +replicate 3 3 3 + orthogonal box = (33.0201 33.0201 33.0201) to (194.899 194.899 194.899) + 2 by 1 by 2 MPI processor grid + 295650 atoms + +pair_style lj/cut/coul/long/gpu 15.0 + +pair_coeff 1 1 0.0 0.29 +pair_coeff 1 2 0.0 0.29 +pair_coeff 1 3 0.000668 2.5738064 +pair_coeff 2 2 0.0 0.29 +pair_coeff 2 3 0.004251 1.91988674 +pair_coeff 3 3 0.012185 2.91706967 + +kspace_style pppm/gpu 1e-5 + +neighbor 2.0 bin + +thermo 100 + +timestep 0.001 + +fix 1 all npt temp 400 400 0.01 iso 1000.0 1000.0 1.0 +run 200 +PPPM initialization ... + G vector (1/distance) = 0.210051 + grid = 108 108 108 + stencil order = 5 + estimated absolute RMS force accuracy = 0.000178801 + estimated relative force accuracy = 1.24171e-05 + using double precision FFTs + 3d grid and FFT values/proc = 427915 314928 +Memory usage per processor = 80.0769 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 400.30257 -2381941.6 0 -2366643.8 -449.971 4242016.4 + 100 411.6968 -2392428.5 0 -2376695.3 7046.6956 4308883.5 + 200 401.28397 -2394152.5 0 -2378817.2 3243.2753 4334284.4 +Loop time of 64.6184 on 4 procs for 200 steps with 295650 atoms + +Pair time (%) = 5.24801 (8.12154) +Kspce time (%) = 42.7106 (66.0967) +Neigh time (%) = 0.00641513 (0.00992772) +Comm time (%) = 0.553393 (0.856402) +Outpt time (%) = 0.000457346 (0.000707766) +Other time (%) = 16.0995 (24.9147) + +FFT time (% of Kspce) = 22.695 (53.1367) +FFT Gflps 3d (1d only) = 3.11864 11.5832 + +Nlocal: 73912.5 ave 74223 max 73638 min +Histogram: 1 1 0 0 0 0 0 1 0 1 +Nghost: 105257 ave 105797 max 104698 min +Histogram: 1 0 0 1 0 0 1 0 0 1 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 6 +Dangerous builds = 0 +unfix 1 diff --git a/examples/gpu/log.gpu.rhodo.18Feb13.linux.1 b/examples/gpu/log.gpu.rhodo.18Feb13.linux.1 new file mode 100644 index 000000000..0bda0cee1 --- /dev/null +++ b/examples/gpu/log.gpu.rhodo.18Feb13.linux.1 @@ -0,0 +1,122 @@ +LAMMPS (18 Feb 2013) +# Rhodopsin model + +newton off +package gpu force/neigh 0 1 1 + +variable x index 2 +variable y index 2 +variable z index 2 + +units real +neigh_modify delay 5 every 1 + +atom_style full +bond_style harmonic +angle_style charmm +dihedral_style charmm +improper_style harmonic +pair_style lj/charmm/coul/long/gpu 8.0 10.0 +pair_modify mix arithmetic +kspace_style pppm/gpu 1e-4 + +read_data data.rhodo + 4 = max bonds/atom + 18 = max angles/atom + 40 = max dihedrals/atom + 4 = max impropers/atom + orthogonal box = (-27.5 -38.5 -36.2676) to (27.5 38.5 36.2645) + 1 by 1 by 1 MPI processor grid + 32000 atoms + 32000 velocities + 27723 bonds + 40467 angles + 56829 dihedrals + 1034 impropers + 4 = max # of 1-2 neighbors + 12 = max # of 1-3 neighbors + 24 = max # of 1-4 neighbors + 26 = max # of special neighbors + +replicate $x $y $z +replicate 2 $y $z +replicate 2 2 $z +replicate 2 2 2 + orthogonal box = (-27.5 -38.5 -36.2676) to (82.5 115.5 108.797) + 1 by 1 by 1 MPI processor grid + 256000 atoms + 221784 bonds + 323736 angles + 454632 dihedrals + 8272 impropers + 4 = max # of 1-2 neighbors + 12 = max # of 1-3 neighbors + 24 = max # of 1-4 neighbors + 26 = max # of special neighbors + +fix 1 all shake 0.0001 5 0 m 1.0 a 232 + 12936 = # of size 2 clusters + 29064 = # of size 3 clusters + 5976 = # of size 4 clusters + 33864 = # of frozen angles +fix 2 all npt temp 300.0 300.0 100.0 z 0.0 0.0 1000.0 mtk no pchain 0 tchain 1 + +special_bonds charmm + +thermo 100 +thermo_style multi +timestep 2.0 + +run 200 +PPPM initialization ... + G vector (1/distance) = 0.245959 + grid = 48 64 60 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0410392 + estimated relative force accuracy = 0.000123588 + using double precision FFTs + 3d grid and FFT values/proc = 237705 184320 +Memory usage per processor = 760.048 Mbytes +---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- +TotEng = 157024.0524 KinEng = 172792.6155 Temp = 301.1796 +PotEng = -15768.5631 E_bond = 28164.9917 E_angle = 117224.0742 +E_dihed = 61174.8491 E_impro = 3752.0273 E_vdwl = 10108.6324 +E_coul = 1894295.6653 E_long = -2130488.8032 Press = 9562.1554 +Volume = 2457390.7959 +---------------- Step 100 ----- CPU = 36.9731 (sec) ---------------- +TotEng = -233301.5647 KinEng = 123222.8702 Temp = 214.7790 +PotEng = -356524.4350 E_bond = 13098.4680 E_angle = 56766.9162 +E_dihed = 45556.8237 E_impro = 1313.9365 E_vdwl = -40863.9296 +E_coul = 1705084.9441 E_long = -2137481.5939 Press = -1634.3724 +Volume = 2522232.6324 +---------------- Step 200 ----- CPU = 71.7796 (sec) ---------------- +TotEng = -308341.5902 KinEng = 108937.0512 Temp = 189.8786 +PotEng = -417278.6414 E_bond = 9579.0189 E_angle = 47373.5018 +E_dihed = 39847.3805 E_impro = 967.6494 E_vdwl = -23632.3384 +E_coul = 1646631.2737 E_long = -2138045.1272 Press = -1185.5582 +Volume = 2554682.9557 +Loop time of 71.7796 on 1 procs for 200 steps with 256000 atoms + +Pair time (%) = 10.4771 (14.5962) +Bond time (%) = 27.3962 (38.1671) +Kspce time (%) = 7.23529 (10.0799) +Neigh time (%) = 5.6228 (7.83343) +Comm time (%) = 0.678451 (0.945186) +Outpt time (%) = 0.001441 (0.00200754) +Other time (%) = 20.3683 (28.3762) + +FFT time (% of Kspce) = 5.21147 (72.0284) +FFT Gflps 3d (1d only) = 1.71528 2.99119 + +Nlocal: 256000 ave 256000 max 256000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 161665 ave 161665 max 161665 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Ave special neighs/atom = 7.43187 +Neighbor list builds = 31 +Dangerous builds = 12 diff --git a/examples/gpu/log.gpu.rhodo.18Feb13.linux.4 b/examples/gpu/log.gpu.rhodo.18Feb13.linux.4 new file mode 100644 index 000000000..f91b6df9e --- /dev/null +++ b/examples/gpu/log.gpu.rhodo.18Feb13.linux.4 @@ -0,0 +1,122 @@ +LAMMPS (18 Feb 2013) +# Rhodopsin model + +newton off +package gpu force/neigh 0 1 1 + +variable x index 2 +variable y index 2 +variable z index 2 + +units real +neigh_modify delay 5 every 1 + +atom_style full +bond_style harmonic +angle_style charmm +dihedral_style charmm +improper_style harmonic +pair_style lj/charmm/coul/long/gpu 8.0 10.0 +pair_modify mix arithmetic +kspace_style pppm/gpu 1e-4 + +read_data data.rhodo + 4 = max bonds/atom + 18 = max angles/atom + 40 = max dihedrals/atom + 4 = max impropers/atom + orthogonal box = (-27.5 -38.5 -36.2676) to (27.5 38.5 36.2645) + 1 by 2 by 2 MPI processor grid + 32000 atoms + 32000 velocities + 27723 bonds + 40467 angles + 56829 dihedrals + 1034 impropers + 4 = max # of 1-2 neighbors + 12 = max # of 1-3 neighbors + 24 = max # of 1-4 neighbors + 26 = max # of special neighbors + +replicate $x $y $z +replicate 2 $y $z +replicate 2 2 $z +replicate 2 2 2 + orthogonal box = (-27.5 -38.5 -36.2676) to (82.5 115.5 108.797) + 1 by 2 by 2 MPI processor grid + 256000 atoms + 221784 bonds + 323736 angles + 454632 dihedrals + 8272 impropers + 4 = max # of 1-2 neighbors + 12 = max # of 1-3 neighbors + 24 = max # of 1-4 neighbors + 26 = max # of special neighbors + +fix 1 all shake 0.0001 5 0 m 1.0 a 232 + 12936 = # of size 2 clusters + 29064 = # of size 3 clusters + 5976 = # of size 4 clusters + 33864 = # of frozen angles +fix 2 all npt temp 300.0 300.0 100.0 z 0.0 0.0 1000.0 mtk no pchain 0 tchain 1 + +special_bonds charmm + +thermo 100 +thermo_style multi +timestep 2.0 + +run 200 +PPPM initialization ... + G vector (1/distance) = 0.245959 + grid = 48 64 60 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0410392 + estimated relative force accuracy = 0.000123588 + using double precision FFTs + 3d grid and FFT values/proc = 68635 46080 +Memory usage per processor = 250.358 Mbytes +---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- +TotEng = 157024.0492 KinEng = 172792.6155 Temp = 301.1796 +PotEng = -15768.5663 E_bond = 28164.9917 E_angle = 117224.0742 +E_dihed = 61174.8491 E_impro = 3752.0273 E_vdwl = 10108.6324 +E_coul = 1894295.6622 E_long = -2130488.8032 Press = 9562.1554 +Volume = 2457390.7959 +---------------- Step 100 ----- CPU = 12.1280 (sec) ---------------- +TotEng = -233301.6590 KinEng = 123222.8183 Temp = 214.7789 +PotEng = -356524.4772 E_bond = 13098.4683 E_angle = 56766.9228 +E_dihed = 45556.8211 E_impro = 1313.9369 E_vdwl = -40863.9000 +E_coul = 1705084.8591 E_long = -2137481.5855 Press = -1634.3808 +Volume = 2522232.6313 +---------------- Step 200 ----- CPU = 23.3169 (sec) ---------------- +TotEng = -308342.2597 KinEng = 108936.8553 Temp = 189.8783 +PotEng = -417279.1150 E_bond = 9579.0042 E_angle = 47373.6037 +E_dihed = 39847.3737 E_impro = 967.6451 E_vdwl = -23631.6382 +E_coul = 1646630.1738 E_long = -2138045.2773 Press = -1185.5491 +Volume = 2554682.9808 +Loop time of 23.3169 on 4 procs for 200 steps with 256000 atoms + +Pair time (%) = 4.29395 (18.4156) +Bond time (%) = 6.57406 (28.1944) +Kspce time (%) = 4.75311 (20.3848) +Neigh time (%) = 1.32057 (5.66359) +Comm time (%) = 0.555436 (2.38212) +Outpt time (%) = 0.000431776 (0.00185177) +Other time (%) = 5.81936 (24.9577) + +FFT time (% of Kspce) = 1.78333 (37.5192) +FFT Gflps 3d (1d only) = 5.0126 11.639 + +Nlocal: 64000 ave 64003 max 63997 min +Histogram: 1 0 0 1 0 0 1 0 0 1 +Nghost: 70636.8 ave 70640 max 70632 min +Histogram: 1 0 0 0 0 0 1 1 0 1 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Ave special neighs/atom = 7.43187 +Neighbor list builds = 31 +Dangerous builds = 12 diff --git a/examples/hugoniostat/log.hugoniostat.18Feb13.linux.1 b/examples/hugoniostat/log.hugoniostat.18Feb13.linux.1 new file mode 100644 index 000000000..37d705c8c --- /dev/null +++ b/examples/hugoniostat/log.hugoniostat.18Feb13.linux.1 @@ -0,0 +1,90 @@ +LAMMPS (18 Feb 2013) +# This script reproduces stress trajectories from Fig. 1 in +# Ravelo, Holian, Germann, and Lomdahl, PRB 70 014103 (2004) +# +# Three thermostatting scenarios are visited: undamped (nodrag), +# damped (drag) and Nose-Hoover chain (nhchains). +# +# The axial and shear stress trajectories are printed to the +# file "stress_vs_t.dat". For the damped case, the original figure +# seems to be a plot of 2*tau, rather than tau. +# +# The script also demonstrates how to +# orient a crystal along <110>, +# and how to use the lj/cubic pair style. + +units lj +boundary p p p + +atom_style atomic + +# Set up FCC lattice with z axis along <110> + +lattice fcc 1.4142136 orient x 0 0 1 orient y 1 -1 0 orient z 1 1 0 +Lattice spacing in x,y,z = 1.41421 2 2 + +region mycell block 0.0 5.0 0.0 5.0 0.0 5.0 units lattice +create_box 1 mycell +Created orthogonal box = (0 0 0) to (7.07107 10 10) + 1 by 1 by 1 MPI processor grid +mass * 1.0 +create_atoms 1 box +Created 1000 atoms + +# Using units of Rmin, so sigma = 2^-1/6 = 0.8908987 + +pair_style lj/cubic +pair_coeff * * 1.0 0.8908987 + +# Relax box dimensions + +fix 3 all box/relax aniso 0.0 vmax 1.0e-4 nreset 100 + +thermo 100 +thermo_style custom step temp pe etotal pxx pyy pzz lx ly lz + +min_modify line quadratic +minimize 0.0 1.0e-6 10000 100000 +WARNING: Resetting reneighboring criteria during minimization (min.cpp:173) +Memory usage per processor = 2.80048 Mbytes +Step Temp PotEng TotEng Pxx Pyy Pzz Lx Ly Lz + 0 0 -6.2937539 -6.2937539 -2.7722431 -2.7722431 -2.7722431 7.0710677 9.9999999 9.9999999 + 100 0 -6.3319018 -6.3319018 -0.75971321 -0.75971321 -0.75971321 7.0003571 9.8999999 9.8999999 + 134 0 -6.3344257 -6.3344257 -4.4827806e-13 -4.9289339e-13 -4.9887818e-13 6.9780266 9.8684199 9.8684199 +Loop time of 0.0826018 on 1 procs for 134 steps with 1000 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -6.2937539309 -6.33442568056 -6.33442568056 + Force two-norm initial, final = 3395.29 5.85376e-10 + Force max component initial, final = 1960.27 3.43538e-10 + Final line search alpha, max atom move = 1 3.43538e-10 + Iterations, force evaluations = 134 137 + +Pair time (%) = 0.0648637 (78.5258) +Neigh time (%) = 0.00100684 (1.21891) +Comm time (%) = 0.00205088 (2.48285) +Outpt time (%) = 2.00272e-05 (0.0242454) +Other time (%) = 0.0146604 (17.7482) + +Nlocal: 1000 ave 1000 max 1000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1724 ave 1724 max 1724 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 21000 ave 21000 max 21000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 21000 +Ave neighs/atom = 21 +Neighbor list builds = 1 +Dangerous builds = 0 + +# Define initial velocity + +velocity all create 0.01 87287 mom yes rot yes dist gaussian +write_restart restart.equil + +# Start Run #1 + +log log.nodrag diff --git a/examples/hugoniostat/log.hugoniostat.18Feb13.linux.4 b/examples/hugoniostat/log.hugoniostat.18Feb13.linux.4 new file mode 100644 index 000000000..660eaf5ab --- /dev/null +++ b/examples/hugoniostat/log.hugoniostat.18Feb13.linux.4 @@ -0,0 +1,90 @@ +LAMMPS (18 Feb 2013) +# This script reproduces stress trajectories from Fig. 1 in +# Ravelo, Holian, Germann, and Lomdahl, PRB 70 014103 (2004) +# +# Three thermostatting scenarios are visited: undamped (nodrag), +# damped (drag) and Nose-Hoover chain (nhchains). +# +# The axial and shear stress trajectories are printed to the +# file "stress_vs_t.dat". For the damped case, the original figure +# seems to be a plot of 2*tau, rather than tau. +# +# The script also demonstrates how to +# orient a crystal along <110>, +# and how to use the lj/cubic pair style. + +units lj +boundary p p p + +atom_style atomic + +# Set up FCC lattice with z axis along <110> + +lattice fcc 1.4142136 orient x 0 0 1 orient y 1 -1 0 orient z 1 1 0 +Lattice spacing in x,y,z = 1.41421 2 2 + +region mycell block 0.0 5.0 0.0 5.0 0.0 5.0 units lattice +create_box 1 mycell +Created orthogonal box = (0 0 0) to (7.07107 10 10) + 1 by 2 by 2 MPI processor grid +mass * 1.0 +create_atoms 1 box +Created 1000 atoms + +# Using units of Rmin, so sigma = 2^-1/6 = 0.8908987 + +pair_style lj/cubic +pair_coeff * * 1.0 0.8908987 + +# Relax box dimensions + +fix 3 all box/relax aniso 0.0 vmax 1.0e-4 nreset 100 + +thermo 100 +thermo_style custom step temp pe etotal pxx pyy pzz lx ly lz + +min_modify line quadratic +minimize 0.0 1.0e-6 10000 100000 +WARNING: Resetting reneighboring criteria during minimization (min.cpp:173) +Memory usage per processor = 2.77704 Mbytes +Step Temp PotEng TotEng Pxx Pyy Pzz Lx Ly Lz + 0 0 -6.2937539 -6.2937539 -2.7722431 -2.7722431 -2.7722431 7.0710677 9.9999999 9.9999999 + 100 0 -6.3319018 -6.3319018 -0.75971321 -0.75971321 -0.75971321 7.0003571 9.8999999 9.8999999 + 134 0 -6.3344257 -6.3344257 -4.4436885e-13 -4.8889278e-13 -4.8955934e-13 6.9780266 9.8684199 9.8684199 +Loop time of 0.0323071 on 4 procs for 134 steps with 1000 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -6.2937539309 -6.33442568056 -6.33442568056 + Force two-norm initial, final = 3395.29 5.75073e-10 + Force max component initial, final = 1960.27 3.37121e-10 + Final line search alpha, max atom move = 1 3.37121e-10 + Iterations, force evaluations = 134 137 + +Pair time (%) = 0.0166269 (51.4651) +Neigh time (%) = 0.000261307 (0.80882) +Comm time (%) = 0.00654018 (20.2438) +Outpt time (%) = 2.61664e-05 (0.0809927) +Other time (%) = 0.0088526 (27.4014) + +Nlocal: 250 ave 305 max 205 min +Histogram: 1 0 0 0 2 0 0 0 0 1 +Nghost: 829 ave 874 max 774 min +Histogram: 1 0 0 0 0 0 2 0 0 1 +Neighs: 5250 ave 6445 max 4305 min +Histogram: 1 0 0 2 0 0 0 0 0 1 + +Total # of neighbors = 21000 +Ave neighs/atom = 21 +Neighbor list builds = 1 +Dangerous builds = 0 + +# Define initial velocity + +velocity all create 0.01 87287 mom yes rot yes dist gaussian +write_restart restart.equil + +# Start Run #1 + +log log.nodrag diff --git a/examples/indent/log.indent.18Feb13.linux.1 b/examples/indent/log.indent.18Feb13.linux.1 new file mode 100644 index 000000000..899d6aae1 --- /dev/null +++ b/examples/indent/log.indent.18Feb13.linux.1 @@ -0,0 +1,176 @@ +LAMMPS (18 Feb 2013) +# 2d indenter simulation + +dimension 2 +boundary p s p + +atom_style atomic +neighbor 0.3 bin +neigh_modify delay 5 + +# create geometry + +lattice hex 0.9 +Lattice spacing in x,y,z = 1.1327 1.96189 1.1327 +region box block 0 20 0 10 -0.25 0.25 +create_box 2 box +Created orthogonal box = (0 0 -0.283174) to (22.6539 19.6189 0.283174) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 420 atoms + +mass 1 1.0 +mass 2 1.0 + +# LJ potentials + +pair_style lj/cut 2.5 +pair_coeff * * 1.0 1.0 2.5 + +# define groups + +region 1 block INF INF INF 1.25 INF INF +group lower region 1 +60 atoms in group lower +group mobile subtract all lower +360 atoms in group mobile +set group lower type 2 + 60 settings made for type + +# initial velocities + +compute new mobile temp +velocity mobile create 0.2 482748 temp new +fix 1 all nve +fix 2 lower setforce 0.0 0.0 0.0 +fix 3 all temp/rescale 100 0.1 0.1 0.01 1.0 + +# run with indenter + +timestep 0.003 +variable k equal 1000.0/xlat +variable y equal "13.0*ylat - step*dt*0.02*ylat" + +fix 4 all indent $k sphere 10 v_y 0 5.0 +fix 4 all indent 882.84928691481343321 sphere 10 v_y 0 5.0 +fix 5 all enforce2d + +thermo 1000 +thermo_modify temp new +WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:436) + +#dump 1 all atom 250 dump.indent + +#dump 1 all image 1000 image.*.jpg type type # zoom 1.6 adiam 1.5 +#dump_modify 1 pad 5 + +run 30000 +Memory usage per processor = 2.05951 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 0.2 -3.1727576 0 -3.0018052 -1.436185 444.53333 + 1000 0.11974254 -3.0876892 0 -2.9853378 -0.037059247 440.78771 + 2000 0.12086797 -3.0886512 0 -2.9853378 -0.39883289 444.3556 + 3000 0.11671309 -3.0840074 0 -2.9842455 -0.34859991 442.95428 + 4000 0.12339115 -3.1000529 0 -2.9945828 -0.049696765 438.99297 + 5000 0.10860594 -3.0866045 0 -2.9937722 -0.47973882 443.99855 + 6000 0.11839788 -3.0929689 0 -2.9917669 -0.033454196 442.70339 + 7000 0.12194527 -3.0835584 0 -2.9793242 -0.13981611 443.36261 + 8000 0.11671309 -3.0862884 0 -2.9865265 0.073952568 441.71327 + 9000 0.12449823 -3.0880806 0 -2.9816643 0.28647997 439.28167 + 10000 0.12475263 -3.0830722 0 -2.9764384 0.38101457 440.50309 + 11000 0.11198118 -3.0743549 0 -2.9786377 0.67583952 438.50252 + 12000 0.10823034 -3.0621355 0 -2.9696244 0.66485024 441.13781 + 13000 0.1194298 -3.0579575 0 -2.9558734 1.0884087 437.72805 + 14000 0.12310403 -3.051382 0 -2.9461573 0.87077702 445.54011 + 15000 0.11148462 -3.0402208 0 -2.944928 1.0040645 451.90788 + 16000 0.12322336 -3.041552 0 -2.9362254 0.75818852 456.90372 + 17000 0.12311109 -3.030034 0 -2.9248033 1.0483105 452.91666 + 18000 0.12062529 -3.0261654 0 -2.9230595 1.3983601 451.71885 + 19000 0.11959344 -3.0143076 0 -2.9120837 1.3960449 457.9261 + 20000 0.12233862 -3.0015922 0 -2.8970218 1.1237129 470.124 + 21000 0.12097317 -3.0284929 0 -2.9250896 0.76635797 472.92527 + 22000 0.11569678 -3.0270581 0 -2.9281649 0.5809488 474.70546 + 23000 0.1108732 -3.0266318 0 -2.9318616 0.98885909 471.32905 + 24000 0.12620366 -3.0324956 0 -2.9246215 1.0953962 467.09873 + 25000 0.12180898 -3.0158998 0 -2.9117821 1.0327326 468.77165 + 26000 0.11188975 -3.0111933 0 -2.9155542 1.0566079 475.00383 + 27000 0.11592811 -3.0033529 0 -2.9042619 1.0702439 475.46225 + 28000 0.12257955 -2.9963958 0 -2.8916195 1.3711735 474.37327 + 29000 0.11235575 -2.9779653 0 -2.8819279 1.5993236 472.45721 + 30000 0.11564816 -2.9764576 0 -2.877606 1.7153154 475.9608 +Loop time of 2.3314 on 1 procs for 30000 steps with 420 atoms + +Pair time (%) = 1.73976 (74.6228) +Neigh time (%) = 0.0687068 (2.94702) +Comm time (%) = 0.0318851 (1.36764) +Outpt time (%) = 0.000296593 (0.0127217) +Other time (%) = 0.490756 (21.0498) + +Nlocal: 420 ave 420 max 420 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 110 ave 110 max 110 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3729 ave 3729 max 3729 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3729 +Ave neighs/atom = 8.87857 +Neighbor list builds = 619 +Dangerous builds = 0 + +# run without indenter + +unfix 4 +run 30000 +Memory usage per processor = 2.05959 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 30000 0.11564816 -2.9764576 0 -2.877606 1.7186102 475.04831 + 31000 0.11109883 -3.0337933 0 -2.9388303 -0.62530288 488.2277 + 32000 0.1188179 -3.0275826 0 -2.9260216 -0.66828105 485.94533 + 33000 0.11802002 -3.0512943 0 -2.9504153 0.25566016 476.02668 + 34000 0.10576299 -3.0406973 0 -2.9502951 -0.52852395 476.92361 + 35000 0.11793262 -3.0680565 0 -2.9672522 -0.4355881 468.95111 + 36000 0.12287931 -3.0867004 0 -2.9816678 0.062228809 461.41252 + 37000 0.11137578 -3.0739118 0 -2.978712 -0.71966265 470.33395 + 38000 0.11463317 -3.0653157 0 -2.9673316 -0.26573651 468.14603 + 39000 0.11376942 -3.0832959 0 -2.9860501 -0.015297443 460.99165 + 40000 0.11547074 -3.0745917 0 -2.9758917 -0.65392557 471.44699 + 41000 0.12353792 -3.0814892 0 -2.9758937 -0.2846897 464.57095 + 42000 0.11025924 -3.0833464 0 -2.989101 -0.092947795 462.24163 + 43000 0.11612511 -3.0669276 0 -2.9676682 -0.57569445 468.19807 + 44000 0.12120248 -3.0818096 0 -2.9782103 0.005877698 462.28926 + 45000 0.11846418 -3.0794698 0 -2.9782112 -0.27859792 465.42685 + 46000 0.11315369 -3.0749275 0 -2.978208 -0.65492669 469.71888 + 47000 0.11170116 -3.073688 0 -2.9782101 0.069117813 463.8082 + 48000 0.11853841 -3.0795346 0 -2.9782125 -0.64585424 467.42305 + 49000 0.10976733 -3.0727734 0 -2.9789485 -0.34654008 466.39102 + 50000 0.11671309 -3.0787137 0 -2.9789518 -0.10105418 462.8133 + 51000 0.10907083 -3.0715934 0 -2.9783638 -0.5708327 467.88839 + 52000 0.12514884 -3.0753206 0 -2.9683482 -0.20691236 464.84118 + 53000 0.12024322 -3.0851757 0 -2.9823964 -0.17603398 462.1454 + 54000 0.1194586 -3.0713797 0 -2.9692711 -0.44966799 466.03415 + 55000 0.12751859 -3.0782662 0 -2.9692682 -0.30626509 464.20394 + 56000 0.11163288 -3.0776391 0 -2.9822196 -0.27414403 466.07964 + 57000 0.12313114 -3.0705777 0 -2.9653298 -0.51276983 469.08858 + 58000 0.12589682 -3.084674 0 -2.9770622 -0.28711084 464.73702 + 59000 0.10936357 -3.0705365 0 -2.9770567 -0.33561843 464.63316 + 60000 0.12149574 -3.0809095 0 -2.9770596 -0.3776745 465.8276 +Loop time of 2.10947 on 1 procs for 30000 steps with 420 atoms + +Pair time (%) = 1.71534 (81.3161) +Neigh time (%) = 0.0708265 (3.35755) +Comm time (%) = 0.0313859 (1.48786) +Outpt time (%) = 0.00027895 (0.0132237) +Other time (%) = 0.291641 (13.8253) + +Nlocal: 420 ave 420 max 420 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 105 ave 105 max 105 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3569 ave 3569 max 3569 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3569 +Ave neighs/atom = 8.49762 +Neighbor list builds = 641 +Dangerous builds = 0 diff --git a/examples/indent/log.indent.18Feb13.linux.4 b/examples/indent/log.indent.18Feb13.linux.4 new file mode 100644 index 000000000..0057da59a --- /dev/null +++ b/examples/indent/log.indent.18Feb13.linux.4 @@ -0,0 +1,176 @@ +LAMMPS (18 Feb 2013) +# 2d indenter simulation + +dimension 2 +boundary p s p + +atom_style atomic +neighbor 0.3 bin +neigh_modify delay 5 + +# create geometry + +lattice hex 0.9 +Lattice spacing in x,y,z = 1.1327 1.96189 1.1327 +region box block 0 20 0 10 -0.25 0.25 +create_box 2 box +Created orthogonal box = (0 0 -0.283174) to (22.6539 19.6189 0.283174) + 2 by 2 by 1 MPI processor grid +create_atoms 1 box +Created 420 atoms + +mass 1 1.0 +mass 2 1.0 + +# LJ potentials + +pair_style lj/cut 2.5 +pair_coeff * * 1.0 1.0 2.5 + +# define groups + +region 1 block INF INF INF 1.25 INF INF +group lower region 1 +60 atoms in group lower +group mobile subtract all lower +360 atoms in group mobile +set group lower type 2 + 60 settings made for type + +# initial velocities + +compute new mobile temp +velocity mobile create 0.2 482748 temp new +fix 1 all nve +fix 2 lower setforce 0.0 0.0 0.0 +fix 3 all temp/rescale 100 0.1 0.1 0.01 1.0 + +# run with indenter + +timestep 0.003 +variable k equal 1000.0/xlat +variable y equal "13.0*ylat - step*dt*0.02*ylat" + +fix 4 all indent $k sphere 10 v_y 0 5.0 +fix 4 all indent 882.84928691481343321 sphere 10 v_y 0 5.0 +fix 5 all enforce2d + +thermo 1000 +thermo_modify temp new +WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:436) + +#dump 1 all atom 250 dump.indent + +#dump 1 all image 1000 image.*.jpg type type # zoom 1.6 adiam 1.5 +#dump_modify 1 pad 5 + +run 30000 +Memory usage per processor = 2.06495 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 0.2 -3.1727576 0 -3.0018052 -1.436185 444.53333 + 1000 0.11573595 -3.0964873 0 -2.9975606 -0.20448672 441.83732 + 2000 0.11519605 -3.0960246 0 -2.9975594 -0.38133491 442.33058 + 3000 0.11367906 -3.0839597 0 -2.9867912 -0.42579765 444.59119 + 4000 0.11618844 -3.0860897 0 -2.9867762 -0.041580916 439.84614 + 5000 0.11327789 -3.0848614 0 -2.9880358 -0.48898867 446.19202 + 6000 0.12058424 -3.0869438 0 -2.983873 0.011477134 440.56887 + 7000 0.11772522 -3.0833477 0 -2.9827207 -0.090378245 442.56787 + 8000 0.12533514 -3.0970033 0 -2.9898715 0.13263189 441.23478 + 9000 0.1198683 -3.0867062 0 -2.9842473 0.34046664 439.4706 + 10000 0.12234014 -3.0835007 0 -2.9789291 0.28399731 441.94307 + 11000 0.11082436 -3.0754796 0 -2.9807511 0.62194284 441.32012 + 12000 0.10842719 -3.0646379 0 -2.9719584 0.65383569 442.64668 + 13000 0.11686417 -3.0600388 0 -2.9601477 1.0041123 438.50135 + 14000 0.12557378 -3.0570017 0 -2.949666 0.85709167 442.10189 + 15000 0.11934084 -3.0498848 0 -2.9478768 1.0392199 451.74396 + 16000 0.12576904 -3.0452178 0 -2.9377152 1.3479499 441.27019 + 17000 0.11546522 -3.0348362 0 -2.936141 1.6318206 439.4846 + 18000 0.12148311 -3.0221147 0 -2.9182755 1.6088802 449.25447 + 19000 0.118843 -3.003677 0 -2.9020946 1.5201603 447.11853 + 20000 0.11165592 -3.0037968 0 -2.9083575 1.4074727 461.75512 + 21000 0.11360385 -2.9898251 0 -2.8927209 1.1326435 473.96384 + 22000 0.12150985 -3.0248097 0 -2.9209477 0.78906514 473.4399 + 23000 0.11900756 -3.0140794 0 -2.9123563 1.2011762 469.94964 + 24000 0.12144629 -3.0209952 0 -2.9171876 0.75868599 473.27056 + 25000 0.12502653 -3.0209271 0 -2.9140592 0.69048742 484.86502 + 26000 0.12040444 -3.021456 0 -2.9185388 0.21874131 486.96835 + 27000 0.11960292 -3.0422633 0 -2.9400313 0.37183014 486.93936 + 28000 0.11652365 -3.0437678 0 -2.9441678 0.65795683 483.2875 + 29000 0.11671309 -3.044343 0 -2.9445811 0.81258278 482.40921 + 30000 0.1220056 -3.0408195 0 -2.9365338 0.8072655 486.26501 +Loop time of 0.963257 on 4 procs for 30000 steps with 420 atoms + +Pair time (%) = 0.449727 (46.6882) +Neigh time (%) = 0.0182621 (1.89587) +Comm time (%) = 0.241803 (25.1026) +Outpt time (%) = 0.000499487 (0.051854) +Other time (%) = 0.252965 (26.2614) + +Nlocal: 105 ave 120 max 89 min +Histogram: 1 1 0 0 0 0 0 0 0 2 +Nghost: 91.5 ave 98 max 85 min +Histogram: 1 1 0 0 0 0 0 0 1 1 +Neighs: 904 ave 1090 max 721 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 3616 +Ave neighs/atom = 8.60952 +Neighbor list builds = 615 +Dangerous builds = 0 + +# run without indenter + +unfix 4 +run 30000 +Memory usage per processor = 2.065 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 30000 0.1220056 -3.0408195 0 -2.9365338 0.80726384 486.26601 + 31000 0.11523899 -3.0452254 0 -2.9467235 -0.45196679 488.03016 + 32000 0.11671309 -3.0341159 0 -2.934354 -0.43181326 492.18636 + 33000 0.1222407 -3.0522595 0 -2.9477728 0.0026848443 483.854 + 34000 0.11512572 -3.0460203 0 -2.9476152 -0.21245818 493.13647 + 35000 0.12254508 -3.0524445 0 -2.9476977 -0.40908297 491.35424 + 36000 0.11662073 -3.0476077 0 -2.9479248 -0.00681441 487.04397 + 37000 0.12068279 -3.0633798 0 -2.9602248 -0.42268002 479.44382 + 38000 0.11671309 -3.0719801 0 -2.9722182 -0.37892984 481.83063 + 39000 0.12550174 -3.0797649 0 -2.9724908 -0.20439104 462.53227 + 40000 0.11787623 -3.0733224 0 -2.9725663 -0.34034574 467.47074 + 41000 0.11527048 -3.0710921 0 -2.9725633 -0.34310742 466.58893 + 42000 0.11312036 -3.0799073 0 -2.9832163 -0.19115407 463.84361 + 43000 0.12076996 -3.0752802 0 -2.9720506 -0.45925901 466.21436 + 44000 0.12008601 -3.0854737 0 -2.9828287 -0.42730211 465.06031 + 45000 0.11523031 -3.0813219 0 -2.9828274 -0.25270677 464.6103 + 46000 0.11474818 -3.0809077 0 -2.9828253 -0.42749761 466.13298 + 47000 0.11255445 -3.0789955 0 -2.9827882 -0.21266892 464.50422 + 48000 0.11846657 -3.0840872 0 -2.9828265 -0.26492346 464.59321 + 49000 0.11649089 -3.0718217 0 -2.9722497 -0.42141906 467.89742 + 50000 0.11857682 -3.0736036 0 -2.9722486 -0.1389822 464.85208 + 51000 0.12327382 -3.0776206 0 -2.9722508 -0.30974423 465.46077 + 52000 0.11600223 -3.0823411 0 -2.9831868 -0.45359158 465.40117 + 53000 0.11363768 -3.080283 0 -2.9831499 -0.24565163 464.66219 + 54000 0.11563656 -3.0820291 0 -2.9831873 -0.52399163 465.73246 + 55000 0.10932144 -3.07663 0 -2.9831862 -0.28497633 464.77274 + 56000 0.11442216 -3.0809919 0 -2.9831882 -0.24532139 465.43717 + 57000 0.11466454 -3.0811996 0 -2.9831888 -0.44276747 467.24929 + 58000 0.12266453 -3.0880404 0 -2.9831915 -0.24936044 464.24984 + 59000 0.10932278 -3.0766304 0 -2.9831854 -0.24813701 465.04486 + 60000 0.11984215 -3.0856269 0 -2.9831904 -0.38791762 465.21812 +Loop time of 0.850555 on 4 procs for 30000 steps with 420 atoms + +Pair time (%) = 0.43598 (51.2583) +Neigh time (%) = 0.0184039 (2.16375) +Comm time (%) = 0.251242 (29.5386) +Outpt time (%) = 0.000487506 (0.0573163) +Other time (%) = 0.144442 (16.9821) + +Nlocal: 105 ave 110 max 96 min +Histogram: 1 0 0 0 0 1 0 0 0 2 +Nghost: 96 ave 99 max 92 min +Histogram: 1 0 0 0 1 0 0 0 1 1 +Neighs: 892.75 ave 999 max 763 min +Histogram: 1 0 1 0 0 0 0 0 0 2 + +Total # of neighbors = 3571 +Ave neighs/atom = 8.50238 +Neighbor list builds = 631 +Dangerous builds = 0 diff --git a/examples/indent/log.indent.min.18Feb13.linux.1 b/examples/indent/log.indent.min.18Feb13.linux.1 new file mode 100644 index 000000000..3eb6a52fe --- /dev/null +++ b/examples/indent/log.indent.min.18Feb13.linux.1 @@ -0,0 +1,386 @@ +LAMMPS (18 Feb 2013) +# 2d indenter simulation with minimization instead of dynamics + +dimension 2 +boundary p s p + +atom_style atomic +neighbor 0.3 bin +neigh_modify delay 5 + +# create geometry + +lattice hex 0.9 +Lattice spacing in x,y,z = 1.1327 1.96189 1.1327 +region box block 0 20 0 10 -0.25 0.25 +create_box 2 box +Created orthogonal box = (0 0 -0.283174) to (22.6539 19.6189 0.283174) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 420 atoms + +mass * 1.0 + +# LJ potentials + +pair_style lj/cut 2.5 +pair_coeff * * 1.0 1.0 2.5 + +# define groups + +region 1 block INF INF INF 1.25 INF INF +group lower region 1 +60 atoms in group lower +group mobile subtract all lower +360 atoms in group mobile +set group lower type 2 + 60 settings made for type + +# initial velocities + +fix 2 lower setforce 0.0 0.0 0.0 + +# indenter + +fix 5 all enforce2d + +# minimize with indenter + +thermo 10 + +#dump 1 all atom 10 dump.indent + +#dump 1 all image 25 image.*.jpg type type # zoom 1.6 adiam 1.5 +#dump_modify 1 pad 4 + +minimize 1.0e-6 1.0e-6 1000 1000 +WARNING: Resetting reneighboring criteria during minimization (min.cpp:173) +Memory usage per processor = 2.74074 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 0 -3.1727576 0 -3.1727576 -1.5977027 444.53333 + 10 0 -3.1801584 0 -3.1801584 -1.3055542 441.12964 + 20 0 -3.1831474 0 -3.1831474 -1.2342864 438.61999 + 30 0 -3.1861452 0 -3.1861452 -1.090794 438.86547 + 40 0 -3.1901049 0 -3.1901049 -0.84848785 435.62268 + 50 0 -3.1904808 0 -3.1904808 -0.81494392 435.62268 + 60 0 -3.1906458 0 -3.1906458 -0.7837635 435.62268 + 70 0 -3.190782 0 -3.190782 -0.75163367 435.62268 + 74 0 -3.1908431 0 -3.1908431 -0.73877396 435.62268 +Loop time of 0.0420349 on 1 procs for 74 steps with 420 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -3.17275755126 -3.19084058073 -3.19084306284 + Force two-norm initial, final = 6.74302 0.560627 + Force max component initial, final = 1.46877 0.0659033 + Final line search alpha, max atom move = 0.00643442 0.00042405 + Iterations, force evaluations = 74 411 + +Pair time (%) = 0.0375848 (89.4134) +Neigh time (%) = 0.000423908 (1.00847) +Comm time (%) = 0.000356674 (0.84852) +Outpt time (%) = 6.46114e-05 (0.153709) +Other time (%) = 0.00360489 (8.57595) + +Nlocal: 420 ave 420 max 420 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 95 ave 95 max 95 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3580 ave 3580 max 3580 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3580 +Ave neighs/atom = 8.52381 +Neighbor list builds = 4 +Dangerous builds = 0 + +variable k equal 5000.0/xlat +variable k1 equal 1000.0/xlat + +fix 4 all indent $k sphere 10 13.0 0 6.0 +fix 4 all indent 4414.2464345740672798 sphere 10 13.0 0 6.0 +fix_modify 4 energy yes +minimize 1.0e-6 1.0e-6 1000 1000 +WARNING: Resetting reneighboring criteria during minimization (min.cpp:173) +Memory usage per processor = 2.74074 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 74 0 -3.1908431 0 -2.0624129 -0.73807217 436.03689 + 80 0 -3.1521235 0 -3.1418193 -0.26103179 436.03693 + 90 0 -3.172501 0 -3.1715058 -0.36498503 436.19 + 100 0 -3.1770944 0 -3.1759303 -0.36782131 436.15772 + 110 0 -3.179003 0 -3.1778726 -0.34159509 436.07263 + 120 0 -3.1801625 0 -3.1792123 -0.29559493 435.77089 + 130 0 -3.1809815 0 -3.1802941 -0.20023407 434.94204 + 140 0 -3.1811433 0 -3.1804117 -0.18406939 434.72448 + 150 0 -3.1811799 0 -3.1804818 -0.1702338 433.59385 + 153 0 -3.1811948 0 -3.1804962 -0.16741701 434.21648 +Loop time of 0.0456018 on 1 procs for 79 steps with 420 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2.06241291025 -3.1804948246 -3.18049620256 + Force two-norm initial, final = 1731.02 0.685103 + Force max component initial, final = 1265.65 0.414535 + Final line search alpha, max atom move = 0.00404562 0.00167705 + Iterations, force evaluations = 79 395 + +Pair time (%) = 0.0360727 (79.1037) +Neigh time (%) = 0.00304174 (6.67022) +Comm time (%) = 0.00048399 (1.06134) +Outpt time (%) = 7.51019e-05 (0.16469) +Other time (%) = 0.00592828 (13.0001) + +Nlocal: 420 ave 420 max 420 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 97 ave 97 max 97 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3588 ave 3588 max 3588 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3588 +Ave neighs/atom = 8.54286 +Neighbor list builds = 28 +Dangerous builds = 0 + +fix 4 all indent ${k1} sphere 10 12.5 0 6.0 +fix 4 all indent 882.84928691481343321 sphere 10 12.5 0 6.0 +fix_modify 4 energy yes +minimize 1.0e-6 1.0e-6 1000 1000 +WARNING: Resetting reneighboring criteria during minimization (min.cpp:173) +Memory usage per processor = 2.74074 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 153 0 -3.1811948 0 -0.18603384 -0.16723721 434.68332 + 160 0 -2.9090761 0 -2.6333579 2.1447602 434.68072 + 170 0 -3.0415034 0 -3.0104612 1.5042735 434.66633 + 180 0 -3.0884003 0 -3.0765732 1.2355426 434.76276 + 190 0 -3.0994422 0 -3.0898461 1.1641889 435.42255 + 200 0 -3.1014094 0 -3.0931133 1.1599923 435.3953 + 210 0 -3.1020409 0 -3.0941305 1.1794559 435.3953 + 218 0 -3.1023729 0 -3.0947356 1.2073015 432.67331 +Loop time of 0.0292969 on 1 procs for 65 steps with 420 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -0.186033840731 -3.09473282421 -3.09473557651 + Force two-norm initial, final = 1763.65 6.09015 + Force max component initial, final = 923.948 2.61452 + Final line search alpha, max atom move = 4.46936e-05 0.000116852 + Iterations, force evaluations = 65 254 + +Pair time (%) = 0.0235493 (80.3817) +Neigh time (%) = 0.00143504 (4.89827) +Comm time (%) = 0.000310421 (1.05957) +Outpt time (%) = 5.36442e-05 (0.183105) +Other time (%) = 0.00394845 (13.4774) + +Nlocal: 420 ave 420 max 420 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 107 ave 107 max 107 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3643 ave 3643 max 3643 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3643 +Ave neighs/atom = 8.67381 +Neighbor list builds = 13 +Dangerous builds = 0 + +fix 4 all indent ${k1} sphere 10 12.0 0 6.0 +fix 4 all indent 882.84928691481343321 sphere 10 12.0 0 6.0 +fix_modify 4 energy yes +minimize 1.0e-6 1.0e-6 1000 1000 +WARNING: Resetting reneighboring criteria during minimization (min.cpp:173) +Memory usage per processor = 2.74074 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 218 0 -3.1023729 0 2.0539539 1.2036101 434.00028 + 220 0 -2.922584 0 0.072390064 2.6056454 433.99932 + 230 0 -2.668658 0 -2.4566172 5.0165208 434.08769 + 240 0 -2.8499593 0 -2.7922824 3.8545046 440.80557 + 250 0 -2.9028377 0 -2.8796686 3.5239894 443.03741 + 260 0 -2.9342094 0 -2.9178605 3.2300832 445.68299 + 270 0 -2.9475355 0 -2.9337224 3.1109551 447.72032 + 280 0 -2.9613325 0 -2.947947 2.9571654 454.25603 + 290 0 -2.9663049 0 -2.9542667 2.8897107 457.30309 + 300 0 -2.9704157 0 -2.9592155 2.8023958 459.42996 + 310 0 -2.9756423 0 -2.968638 2.7521429 459.34867 + 320 0 -2.9978861 0 -2.9890592 2.4949523 461.5362 + 330 0 -3.0142422 0 -3.005417 2.2846994 464.66312 + 340 0 -3.0568662 0 -3.0480922 1.6364098 468.52301 + 350 0 -3.0828602 0 -3.0768519 1.3802145 469.91193 + 360 0 -3.0972929 0 -3.0932153 1.2324673 470.94192 + 370 0 -3.1047044 0 -3.1008857 1.1293681 472.52295 + 380 0 -3.1135319 0 -3.1102574 1.0420821 472.12091 + 390 0 -3.1175222 0 -3.1142918 0.97965377 472.97795 + 400 0 -3.1187338 0 -3.1153334 0.94435659 472.69321 + 405 0 -3.1187791 0 -3.1154874 0.94071059 473.02633 +Loop time of 0.0786171 on 1 procs for 187 steps with 420 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + 2.05395386014 -3.11548504008 -3.11548737402 + Force two-norm initial, final = 2336.86 2.49306 + Force max component initial, final = 1033.24 0.56375 + Final line search alpha, max atom move = 0.000144903 8.16887e-05 + Iterations, force evaluations = 187 666 + +Pair time (%) = 0.0623558 (79.3158) +Neigh time (%) = 0.00473833 (6.0271) +Comm time (%) = 0.000860453 (1.09449) +Outpt time (%) = 0.000171661 (0.218351) +Other time (%) = 0.0104909 (13.3443) + +Nlocal: 420 ave 420 max 420 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 107 ave 107 max 107 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3595 ave 3595 max 3595 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3595 +Ave neighs/atom = 8.55952 +Neighbor list builds = 41 +Dangerous builds = 0 + +fix 4 all indent ${k1} sphere 10 11.4 0 6.0 +fix 4 all indent 882.84928691481343321 sphere 10 11.4 0 6.0 +fix_modify 4 energy yes +minimize 1.0e-6 1.0e-6 1000 1000 +WARNING: Resetting reneighboring criteria during minimization (min.cpp:173) +Memory usage per processor = 2.74074 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 405 0 -3.1187791 0 4.1010512 0.94105309 472.85417 + 410 0 -2.7453992 0 -0.76524543 3.787259 472.85546 + 420 0 -2.7371457 0 -2.6599871 4.6557516 474.64255 + 430 0 -2.892462 0 -2.8511282 3.5775445 478.67373 + 440 0 -2.9476659 0 -2.9278211 3.0983273 483.03769 + 450 0 -2.9727004 0 -2.9579624 2.8084683 486.47809 + 460 0 -2.9786493 0 -2.9647184 2.7312126 486.86678 + 470 0 -2.9807767 0 -2.9687015 2.673796 487.8298 + 480 0 -3.0392825 0 -3.0345542 2.0383409 492.60498 + 490 0 -3.0662881 0 -3.0621098 1.883644 492.10824 + 500 0 -3.0724601 0 -3.0676281 1.8280565 492.3841 + 510 0 -3.075659 0 -3.0702097 1.7459651 495.44987 + 520 0 -3.0809152 0 -3.0737087 1.5680112 496.06645 + 530 0 -3.0810409 0 -3.0741347 1.5607276 496.06645 + 531 0 -3.0810434 0 -3.074137 1.5606178 496.06645 +Loop time of 0.050755 on 1 procs for 126 steps with 420 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + 4.10105120882 -3.07413473436 -3.07413697818 + Force two-norm initial, final = 2883.88 1.27518 + Force max component initial, final = 1390.55 0.348204 + Final line search alpha, max atom move = 0.00053786 0.000187285 + Iterations, force evaluations = 126 428 + +Pair time (%) = 0.0400298 (78.8686) +Neigh time (%) = 0.00321174 (6.32792) +Comm time (%) = 0.000584602 (1.15181) +Outpt time (%) = 0.000118732 (0.233932) +Other time (%) = 0.00681019 (13.4178) + +Nlocal: 420 ave 420 max 420 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 116 ave 116 max 116 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3627 ave 3627 max 3627 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3627 +Ave neighs/atom = 8.63571 +Neighbor list builds = 28 +Dangerous builds = 0 + +fix 4 all indent ${k1} sphere 10 11.2 0 6.0 +fix 4 all indent 882.84928691481343321 sphere 10 11.2 0 6.0 +fix_modify 4 energy yes +minimize 1.0e-6 1.0e-6 1000 1000 +WARNING: Resetting reneighboring criteria during minimization (min.cpp:173) +Memory usage per processor = 2.74082 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 531 0 -3.0810434 0 -2.5600032 1.559876 496.30236 + 540 0 -2.9988642 0 -2.9589658 2.4125155 496.35337 + 550 0 -3.0017228 0 -2.982818 2.4470621 496.37549 + 560 0 -3.0046874 0 -2.9925555 2.453411 496.3319 + 570 0 -3.0168302 0 -3.0055389 2.3718472 496.33107 + 580 0 -3.0242316 0 -3.0138915 2.3381241 496.05165 + 590 0 -3.0305673 0 -3.0205301 2.3109477 496.05561 + 600 0 -3.0356362 0 -3.025277 2.2764986 496.30016 + 609 0 -3.0369089 0 -3.0269096 2.2676135 496.60403 +Loop time of 0.033392 on 1 procs for 78 steps with 420 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2.56000317525 -3.02690830486 -3.02690956016 + Force two-norm initial, final = 489.426 2.96134 + Force max component initial, final = 235.033 0.826103 + Final line search alpha, max atom move = 5.90513e-05 4.87825e-05 + Iterations, force evaluations = 78 288 + +Pair time (%) = 0.027077 (81.0883) +Neigh time (%) = 0.00139165 (4.16762) +Comm time (%) = 0.000361204 (1.08171) +Outpt time (%) = 6.8903e-05 (0.206346) +Other time (%) = 0.00449324 (13.456) + +Nlocal: 420 ave 420 max 420 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 119 ave 119 max 119 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3738 ave 3738 max 3738 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3738 +Ave neighs/atom = 8.9 +Neighbor list builds = 12 +Dangerous builds = 0 + +fix 4 all indent ${k1} sphere 10 11.0 0 6.0 +fix 4 all indent 882.84928691481343321 sphere 10 11.0 0 6.0 +fix_modify 4 energy yes +minimize 1.0e-6 1.0e-6 1000 1000 +WARNING: Resetting reneighboring criteria during minimization (min.cpp:173) +Memory usage per processor = 2.74082 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 609 0 -3.0369089 0 -2.5275208 2.268159 496.48459 + 610 0 -2.9943277 0 -2.7104758 2.6279836 496.48459 + 620 0 -2.959651 0 -2.910638 3.1184732 496.5361 + 630 0 -2.9557819 0 -2.932758 3.2024498 496.64951 + 640 0 -2.9630829 0 -2.9423137 3.1385711 497.26793 + 650 0 -2.9626746 0 -2.9444066 3.1379819 497.89111 + 660 0 -2.9647438 0 -2.9465018 3.1073974 498.18875 + 662 0 -2.9646671 0 -2.9465373 3.1089922 498.05818 +Loop time of 0.028291 on 1 procs for 53 steps with 420 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2.52752080275 -2.94653627582 -2.94653726672 + Force two-norm initial, final = 465.896 4.03098 + Force max component initial, final = 202.702 0.934056 + Final line search alpha, max atom move = 2.52001e-05 2.35383e-05 + Iterations, force evaluations = 53 234 + +Pair time (%) = 0.0224955 (79.5148) +Neigh time (%) = 0.00176501 (6.23878) +Comm time (%) = 0.000309467 (1.09387) +Outpt time (%) = 5.36442e-05 (0.189616) +Other time (%) = 0.00366735 (12.963) + +Nlocal: 420 ave 420 max 420 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 119 ave 119 max 119 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3890 ave 3890 max 3890 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3890 +Ave neighs/atom = 9.2619 +Neighbor list builds = 15 +Dangerous builds = 0 diff --git a/examples/indent/log.indent.min.18Feb13.linux.4 b/examples/indent/log.indent.min.18Feb13.linux.4 new file mode 100644 index 000000000..d0359f714 --- /dev/null +++ b/examples/indent/log.indent.min.18Feb13.linux.4 @@ -0,0 +1,383 @@ +LAMMPS (18 Feb 2013) +# 2d indenter simulation with minimization instead of dynamics + +dimension 2 +boundary p s p + +atom_style atomic +neighbor 0.3 bin +neigh_modify delay 5 + +# create geometry + +lattice hex 0.9 +Lattice spacing in x,y,z = 1.1327 1.96189 1.1327 +region box block 0 20 0 10 -0.25 0.25 +create_box 2 box +Created orthogonal box = (0 0 -0.283174) to (22.6539 19.6189 0.283174) + 2 by 2 by 1 MPI processor grid +create_atoms 1 box +Created 420 atoms + +mass * 1.0 + +# LJ potentials + +pair_style lj/cut 2.5 +pair_coeff * * 1.0 1.0 2.5 + +# define groups + +region 1 block INF INF INF 1.25 INF INF +group lower region 1 +60 atoms in group lower +group mobile subtract all lower +360 atoms in group mobile +set group lower type 2 + 60 settings made for type + +# initial velocities + +fix 2 lower setforce 0.0 0.0 0.0 + +# indenter + +fix 5 all enforce2d + +# minimize with indenter + +thermo 10 + +#dump 1 all atom 10 dump.indent + +#dump 1 all image 25 image.*.jpg type type # zoom 1.6 adiam 1.5 +#dump_modify 1 pad 4 + +minimize 1.0e-6 1.0e-6 1000 1000 +WARNING: Resetting reneighboring criteria during minimization (min.cpp:173) +Memory usage per processor = 2.74739 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 0 -3.1727576 0 -3.1727576 -1.5977027 444.53333 + 10 0 -3.1801584 0 -3.1801584 -1.3055542 441.12964 + 20 0 -3.1831474 0 -3.1831474 -1.2342864 438.61999 + 30 0 -3.1861452 0 -3.1861452 -1.090794 438.86547 + 40 0 -3.1901049 0 -3.1901049 -0.84848785 435.62268 + 50 0 -3.1904808 0 -3.1904808 -0.81494392 435.62268 + 60 0 -3.1906458 0 -3.1906458 -0.78376348 435.62268 + 70 0 -3.190782 0 -3.190782 -0.75163367 435.62268 + 74 0 -3.1908431 0 -3.1908431 -0.73877366 435.62268 +Loop time of 0.0185711 on 4 procs for 74 steps with 420 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -3.17275755126 -3.19084058192 -3.19084306553 + Force two-norm initial, final = 6.74302 0.560405 + Force max component initial, final = 1.46877 0.0658777 + Final line search alpha, max atom move = 0.00643452 0.000423891 + Iterations, force evaluations = 74 411 + +Pair time (%) = 0.00969809 (52.2215) +Neigh time (%) = 0.000124156 (0.668547) +Comm time (%) = 0.00429964 (23.1523) +Outpt time (%) = 0.000114322 (0.61559) +Other time (%) = 0.00433487 (23.342) + +Nlocal: 105 ave 110 max 99 min +Histogram: 1 1 0 0 0 0 0 0 0 2 +Nghost: 84 ave 90 max 79 min +Histogram: 2 0 0 0 0 0 0 0 1 1 +Neighs: 895 ave 909 max 887 min +Histogram: 1 1 1 0 0 0 0 0 0 1 + +Total # of neighbors = 3580 +Ave neighs/atom = 8.52381 +Neighbor list builds = 4 +Dangerous builds = 0 + +variable k equal 5000.0/xlat +variable k1 equal 1000.0/xlat + +fix 4 all indent $k sphere 10 13.0 0 6.0 +fix 4 all indent 4414.2464345740672798 sphere 10 13.0 0 6.0 +fix_modify 4 energy yes +minimize 1.0e-6 1.0e-6 1000 1000 +WARNING: Resetting reneighboring criteria during minimization (min.cpp:173) +Memory usage per processor = 2.74739 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 74 0 -3.1908431 0 -2.0624137 -0.73807188 436.03689 + 80 0 -3.1521235 0 -3.1418193 -0.26103149 436.03693 + 90 0 -3.1725009 0 -3.1715057 -0.36498447 436.19 + 100 0 -3.1770919 0 -3.1759284 -0.3678025 436.15756 + 110 0 -3.1795983 0 -3.1785044 -0.32326426 436.06295 + 120 0 -3.180804 0 -3.180035 -0.20918127 435.18508 + 130 0 -3.1809911 0 -3.1802835 -0.19952206 435.02873 + 140 0 -3.1812658 0 -3.1804986 -0.15366344 433.51948 + 146 0 -3.1812455 0 -3.1805445 -0.14836947 435.0937 +Loop time of 0.0166457 on 4 procs for 72 steps with 420 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2.06241374157 -3.18054133059 -3.18054446743 + Force two-norm initial, final = 1731.02 0.676007 + Force max component initial, final = 1265.65 0.173903 + Final line search alpha, max atom move = 0.00387145 0.000673254 + Iterations, force evaluations = 72 345 + +Pair time (%) = 0.00802875 (48.2332) +Neigh time (%) = 0.000551105 (3.3108) +Comm time (%) = 0.00351822 (21.136) +Outpt time (%) = 0.000110805 (0.665669) +Other time (%) = 0.00443679 (26.6543) + +Nlocal: 105 ave 112 max 100 min +Histogram: 2 0 0 0 0 0 1 0 0 1 +Nghost: 90 ave 91 max 87 min +Histogram: 1 0 0 0 0 0 0 0 0 3 +Neighs: 898.5 ave 1008 max 803 min +Histogram: 2 0 0 0 0 0 0 0 1 1 + +Total # of neighbors = 3594 +Ave neighs/atom = 8.55714 +Neighbor list builds = 19 +Dangerous builds = 0 + +fix 4 all indent ${k1} sphere 10 12.5 0 6.0 +fix 4 all indent 882.84928691481343321 sphere 10 12.5 0 6.0 +fix_modify 4 energy yes +minimize 1.0e-6 1.0e-6 1000 1000 +WARNING: Resetting reneighboring criteria during minimization (min.cpp:173) +Memory usage per processor = 2.74739 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 146 0 -3.1812455 0 -0.19421025 -0.14862682 434.34034 + 150 0 -3.014014 0 -2.150849 1.2736554 434.34067 + 160 0 -3.0201036 0 -2.9704071 1.6338013 434.34322 + 170 0 -3.0776968 0 -3.0613388 1.3031997 434.34364 + 180 0 -3.0967588 0 -3.0866334 1.185812 434.57417 + 190 0 -3.1005652 0 -3.0919539 1.1735235 435.17752 + 196 0 -3.1017505 0 -3.0934822 1.1681854 435.17752 +Loop time of 0.00841713 on 4 procs for 50 steps with 420 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -0.194210248978 -3.09347927442 -3.09348223433 + Force two-norm initial, final = 1761.49 4.17181 + Force max component initial, final = 925.173 0.656203 + Final line search alpha, max atom move = 6.95708e-05 4.56525e-05 + Iterations, force evaluations = 50 167 + +Pair time (%) = 0.00394958 (46.9232) +Neigh time (%) = 0.000289381 (3.438) +Comm time (%) = 0.00179011 (21.2674) +Outpt time (%) = 7.65324e-05 (0.909245) +Other time (%) = 0.00231153 (27.4622) + +Nlocal: 105 ave 112 max 100 min +Histogram: 2 0 0 0 0 0 1 0 0 1 +Nghost: 94.5 ave 97 max 93 min +Histogram: 1 0 2 0 0 0 0 0 0 1 +Neighs: 917 ave 1007 max 843 min +Histogram: 2 0 0 0 0 0 0 0 1 1 + +Total # of neighbors = 3668 +Ave neighs/atom = 8.73333 +Neighbor list builds = 10 +Dangerous builds = 0 + +fix 4 all indent ${k1} sphere 10 12.0 0 6.0 +fix 4 all indent 882.84928691481343321 sphere 10 12.0 0 6.0 +fix_modify 4 energy yes +minimize 1.0e-6 1.0e-6 1000 1000 +WARNING: Resetting reneighboring criteria during minimization (min.cpp:173) +Memory usage per processor = 2.74739 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 196 0 -3.1017505 0 2.1127939 1.1697142 434.60875 + 200 0 -2.7394854 0 -1.0892906 4.0022866 434.60573 + 210 0 -2.7544814 0 -2.577826 4.4044049 436.48892 + 220 0 -2.8579353 0 -2.8074636 3.7797411 439.87258 + 230 0 -2.9022246 0 -2.8784961 3.4815054 443.63873 + 240 0 -2.9305421 0 -2.9126522 3.231004 445.10785 + 250 0 -2.9448077 0 -2.9342638 3.1031101 445.46452 + 260 0 -2.9566418 0 -2.9487878 2.9442714 447.34888 + 270 0 -2.9806907 0 -2.9726111 2.6656874 451.60358 + 280 0 -3.013399 0 -3.0078799 2.3761456 454.60159 + 288 0 -3.0156794 0 -3.0100369 2.3561703 454.47086 +Loop time of 0.0147963 on 4 procs for 92 steps with 420 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + 2.11279386005 -3.01003409316 -3.01003689972 + Force two-norm initial, final = 2354.19 10.6992 + Force max component initial, final = 1030.75 2.3669 + Final line search alpha, max atom move = 1.01822e-05 2.41002e-05 + Iterations, force evaluations = 92 281 + +Pair time (%) = 0.00680196 (45.9708) +Neigh time (%) = 0.00072515 (4.9009) +Comm time (%) = 0.00309056 (20.8874) +Outpt time (%) = 0.000139892 (0.945456) +Other time (%) = 0.00403869 (27.2954) + +Nlocal: 105 ave 112 max 100 min +Histogram: 2 0 0 0 0 0 1 0 0 1 +Nghost: 96.5 ave 103 max 92 min +Histogram: 2 0 0 0 0 0 1 0 0 1 +Neighs: 944.25 ave 1053 max 860 min +Histogram: 2 0 0 0 0 0 0 1 0 1 + +Total # of neighbors = 3777 +Ave neighs/atom = 8.99286 +Neighbor list builds = 24 +Dangerous builds = 0 + +fix 4 all indent ${k1} sphere 10 11.4 0 6.0 +fix 4 all indent 882.84928691481343321 sphere 10 11.4 0 6.0 +fix_modify 4 energy yes +minimize 1.0e-6 1.0e-6 1000 1000 +WARNING: Resetting reneighboring criteria during minimization (min.cpp:173) +Memory usage per processor = 2.74739 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 288 0 -3.0156794 0 7.1171473 2.355068 454.68358 + 290 0 -2.8452078 0 3.5864588 3.6837591 454.68269 + 300 0 -2.4748788 0 -2.0951207 7.152968 454.65604 + 310 0 -2.6443354 0 -2.5599454 6.2206133 455.36549 + 320 0 -2.7292243 0 -2.6964225 5.5582308 460.64087 + 330 0 -2.843175 0 -2.8202032 4.6449932 462.86057 + 340 0 -2.8828279 0 -2.8618415 4.2245783 464.4721 + 350 0 -2.9314767 0 -2.9140209 3.6424349 466.8869 + 360 0 -2.951292 0 -2.9358399 3.4517327 467.05453 + 370 0 -2.9671005 0 -2.9510401 3.2998677 468.38052 + 380 0 -2.973776 0 -2.957996 3.230072 468.91123 + 390 0 -2.9835714 0 -2.9670369 3.1601977 468.84333 + 400 0 -2.9932702 0 -2.977073 3.0661142 469.96757 + 410 0 -2.9973126 0 -2.9803761 3.0064502 470.35978 + 420 0 -2.9984004 0 -2.9811103 2.9742432 471.20047 + 422 0 -2.9983819 0 -2.981117 2.9743994 471.20047 +Loop time of 0.0254161 on 4 procs for 134 steps with 420 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + 7.11714730709 -2.98111566909 -2.9811169746 + Force two-norm initial, final = 3561.96 4.0693 + Force max component initial, final = 1428.53 0.756423 + Final line search alpha, max atom move = 3.21187e-05 2.42953e-05 + Iterations, force evaluations = 134 463 + +Pair time (%) = 0.0113537 (44.6711) +Neigh time (%) = 0.00104672 (4.11832) +Comm time (%) = 0.00635916 (25.0202) +Outpt time (%) = 0.0002473 (0.973003) +Other time (%) = 0.00640929 (25.2174) + +Nlocal: 105 ave 121 max 90 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 95.5 ave 104 max 88 min +Histogram: 2 0 0 0 0 0 0 0 1 1 +Neighs: 967.75 ave 1191 max 736 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 3871 +Ave neighs/atom = 9.21667 +Neighbor list builds = 34 +Dangerous builds = 0 + +fix 4 all indent ${k1} sphere 10 11.2 0 6.0 +fix 4 all indent 882.84928691481343321 sphere 10 11.2 0 6.0 +fix_modify 4 energy yes +minimize 1.0e-6 1.0e-6 1000 1000 +WARNING: Resetting reneighboring criteria during minimization (min.cpp:173) +Memory usage per processor = 2.74739 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 422 0 -2.9983819 0 -2.4247091 2.9762147 470.91305 + 430 0 -2.8725327 0 -2.7997215 4.0925928 470.95669 + 440 0 -2.8860983 0 -2.8443512 4.0556536 471.30395 + 450 0 -2.8837107 0 -2.8563971 4.0876009 472.28454 + 460 0 -2.8868229 0 -2.8612818 4.042484 472.6945 + 468 0 -2.8890509 0 -2.8626462 4.0096607 473.44277 +Loop time of 0.01213 on 4 procs for 46 steps with 420 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2.42470908136 -2.86264581787 -2.86264619706 + Force two-norm initial, final = 508.719 7.57495 + Force max component initial, final = 211.612 1.10056 + Final line search alpha, max atom move = 2.77182e-06 3.05057e-06 + Iterations, force evaluations = 46 222 + +Pair time (%) = 0.00546134 (45.0233) +Neigh time (%) = 0.000517488 (4.26617) +Comm time (%) = 0.00317794 (26.199) +Outpt time (%) = 6.56247e-05 (0.541011) +Other time (%) = 0.00290763 (23.9706) + +Nlocal: 105 ave 123 max 88 min +Histogram: 1 1 0 0 0 0 0 0 1 1 +Nghost: 95.5 ave 106 max 86 min +Histogram: 1 0 1 0 0 0 0 1 0 1 +Neighs: 1004 ave 1271 max 753 min +Histogram: 2 0 0 0 0 0 0 0 1 1 + +Total # of neighbors = 4016 +Ave neighs/atom = 9.5619 +Neighbor list builds = 17 +Dangerous builds = 0 + +fix 4 all indent ${k1} sphere 10 11.0 0 6.0 +fix 4 all indent 882.84928691481343321 sphere 10 11.0 0 6.0 +fix_modify 4 energy yes +minimize 1.0e-6 1.0e-6 1000 1000 +WARNING: Resetting reneighboring criteria during minimization (min.cpp:173) +Memory usage per processor = 2.74739 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 468 0 -2.8890509 0 -2.0764903 4.0180938 472.44912 + 470 0 -2.7914459 0 -2.3905312 4.7967051 472.46115 + 480 0 -2.7374378 0 -2.674199 5.4568225 472.70395 + 490 0 -2.7641101 0 -2.7357867 5.3643096 473.39917 + 500 0 -2.8122727 0 -2.7926853 4.9786461 476.90111 + 510 0 -2.8299101 0 -2.8085767 4.8165377 477.93893 + 520 0 -2.8372309 0 -2.8152964 4.7547052 477.58292 + 530 0 -2.8458557 0 -2.8231473 4.6583621 478.4087 + 540 0 -2.8526532 0 -2.8288639 4.5400358 479.19239 + 550 0 -2.860019 0 -2.8344544 4.3930149 480.37372 + 560 0 -2.8650984 0 -2.8392003 4.281231 481.26478 + 570 0 -2.866992 0 -2.8408512 4.2365878 481.90908 + 580 0 -2.8755764 0 -2.8483339 4.1011751 482.2041 + 590 0 -2.8840238 0 -2.8553253 4.0171782 482.71323 + 600 0 -2.8862663 0 -2.8575807 3.9798586 482.98348 + 610 0 -2.8866507 0 -2.8579501 3.9731951 482.98348 + 620 0 -2.886874 0 -2.8582838 3.9636254 482.98348 + 630 0 -2.8870022 0 -2.8583814 3.9532999 482.98348 + 636 0 -2.8869652 0 -2.8584222 3.9529206 482.98348 +Loop time of 0.0376098 on 4 procs for 168 steps with 420 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2.07649028348 -2.85842008708 -2.85842218639 + Force two-norm initial, final = 599.704 0.654213 + Force max component initial, final = 247.322 0.0812675 + Final line search alpha, max atom move = 0.000673498 5.47335e-05 + Iterations, force evaluations = 168 730 + +Pair time (%) = 0.0181205 (48.1802) +Neigh time (%) = 0.000626683 (1.66628) +Comm time (%) = 0.0094232 (25.0552) +Outpt time (%) = 0.000270963 (0.720457) +Other time (%) = 0.00916851 (24.378) + +Nlocal: 105 ave 121 max 88 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 95.5 ave 105 max 85 min +Histogram: 1 1 0 0 0 0 0 0 0 2 +Neighs: 1018 ave 1248 max 793 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 4072 +Ave neighs/atom = 9.69524 +Neighbor list builds = 20 +Dangerous builds = 0 diff --git a/examples/meam/log.meam.18Feb13.linux.1 b/examples/meam/log.meam.18Feb13.linux.1 new file mode 100644 index 000000000..bc922cbaa --- /dev/null +++ b/examples/meam/log.meam.18Feb13.linux.1 @@ -0,0 +1,63 @@ +LAMMPS (18 Feb 2013) +# Test of MEAM potential for SiC system + +units metal +boundary p p p + +atom_style atomic + +read_data data.meam + orthogonal box = (-6 -6 -6) to (5.97232 5.97232 5.97232) + 1 by 1 by 1 MPI processor grid + 128 atoms + +pair_style meam +pair_coeff * * library.meam Si C SiC.meam Si C + +neighbor 0.3 bin +neigh_modify delay 10 + +fix 1 all nve +thermo 10 +timestep 0.001 + +#dump 1 all atom 50 dump.meam + +#dump 1 all image 10 image.*.jpg element element # axes yes 0.8 0.02 view 60 -30 +#dump_modify 1 pad 3 element Si C + +run 100 +Memory usage per processor = 5.10826 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -636.38121 0 -636.38121 -76571.819 + 10 1807.8862 -666.21959 0 -636.54126 -150571.49 + 20 1932.4467 -668.2581 0 -636.53498 -120223.52 + 30 1951.3652 -668.58139 0 -636.54771 -100508.4 + 40 2172.5974 -672.22715 0 -636.5617 -110753.34 + 50 2056.9149 -670.33108 0 -636.56468 -105418.07 + 60 1947.9564 -668.52788 0 -636.55015 -111413.04 + 70 1994.7712 -669.28849 0 -636.54225 -109645.76 + 80 2126.0903 -671.43755 0 -636.53557 -97475.831 + 90 2065.755 -670.4349 0 -636.52338 -95858.837 + 100 2051.4553 -670.20799 0 -636.53122 -107068.9 +Loop time of 0.0824008 on 1 procs for 100 steps with 128 atoms + +Pair time (%) = 0.0791755 (96.0858) +Neigh time (%) = 0.00218797 (2.65527) +Comm time (%) = 0.000564575 (0.685157) +Outpt time (%) = 0.000112295 (0.136279) +Other time (%) = 0.000360489 (0.437482) + +Nlocal: 128 ave 128 max 128 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 543 ave 543 max 543 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1526 ave 1526 max 1526 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 3052 ave 3052 max 3052 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3052 +Ave neighs/atom = 23.8438 +Neighbor list builds = 10 +Dangerous builds = 10 diff --git a/examples/meam/log.meam.18Feb13.linux.4 b/examples/meam/log.meam.18Feb13.linux.4 new file mode 100644 index 000000000..1883384dc --- /dev/null +++ b/examples/meam/log.meam.18Feb13.linux.4 @@ -0,0 +1,63 @@ +LAMMPS (18 Feb 2013) +# Test of MEAM potential for SiC system + +units metal +boundary p p p + +atom_style atomic + +read_data data.meam + orthogonal box = (-6 -6 -6) to (5.97232 5.97232 5.97232) + 1 by 2 by 2 MPI processor grid + 128 atoms + +pair_style meam +pair_coeff * * library.meam Si C SiC.meam Si C + +neighbor 0.3 bin +neigh_modify delay 10 + +fix 1 all nve +thermo 10 +timestep 0.001 + +#dump 1 all atom 50 dump.meam + +#dump 1 all image 10 image.*.jpg element element # axes yes 0.8 0.02 view 60 -30 +#dump_modify 1 pad 3 element Si C + +run 100 +Memory usage per processor = 4.99308 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -636.38121 0 -636.38121 -76571.819 + 10 1807.8862 -666.21959 0 -636.54126 -150571.49 + 20 1932.4467 -668.2581 0 -636.53498 -120223.52 + 30 1951.3652 -668.58139 0 -636.54771 -100508.4 + 40 2172.5974 -672.22715 0 -636.5617 -110753.34 + 50 2056.9149 -670.33108 0 -636.56468 -105418.07 + 60 1947.9564 -668.52788 0 -636.55015 -111413.04 + 70 1994.7712 -669.28849 0 -636.54225 -109645.76 + 80 2126.0903 -671.43755 0 -636.53557 -97475.831 + 90 2065.755 -670.4349 0 -636.52338 -95858.837 + 100 2051.4553 -670.20799 0 -636.53122 -107068.9 +Loop time of 0.0363526 on 4 procs for 100 steps with 128 atoms + +Pair time (%) = 0.0321491 (88.437) +Neigh time (%) = 0.00059098 (1.62569) +Comm time (%) = 0.00310814 (8.55) +Outpt time (%) = 0.000262499 (0.722092) +Other time (%) = 0.000241816 (0.665196) + +Nlocal: 32 ave 36 max 30 min +Histogram: 1 2 0 0 0 0 0 0 0 1 +Nghost: 293.75 ave 305 max 285 min +Histogram: 2 0 0 0 0 0 0 1 0 1 +Neighs: 381.5 ave 413 max 334 min +Histogram: 1 0 0 0 1 0 0 0 0 2 +FullNghs: 763 ave 866 max 678 min +Histogram: 1 0 1 0 0 1 0 0 0 1 + +Total # of neighbors = 3052 +Ave neighs/atom = 23.8438 +Neighbor list builds = 10 +Dangerous builds = 10 diff --git a/examples/meam/log.meam.shear.18Feb13.linux.1 b/examples/meam/log.meam.shear.18Feb13.linux.1 new file mode 100644 index 000000000..19465a59e --- /dev/null +++ b/examples/meam/log.meam.shear.18Feb13.linux.1 @@ -0,0 +1,169 @@ +LAMMPS (18 Feb 2013) +# 3d metal shear simulation + +units metal +boundary s s p + +atom_style atomic +lattice fcc 3.52 +Lattice spacing in x,y,z = 3.52 3.52 3.52 +region box block 0 16.0 0 10.0 0 2.828427 +create_box 3 box +Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606) + 1 by 1 by 1 MPI processor grid + +lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0 +Lattice spacing in x,y,z = 3.52 4.97803 4.97803 +create_atoms 1 box +Created 1912 atoms + +pair_style meam +pair_coeff * * library.meam Ni4 Ni.meam Ni4 Ni4 Ni4 + +neighbor 0.3 bin +neigh_modify delay 5 + +region lower block INF INF INF 0.9 INF INF +region upper block INF INF 6.1 INF INF INF +group lower region lower +264 atoms in group lower +group upper region upper +264 atoms in group upper +group boundary union lower upper +528 atoms in group boundary +group mobile subtract all boundary +1384 atoms in group mobile + +set group lower type 2 + 264 settings made for type +set group upper type 3 + 264 settings made for type + +# void + +#region void cylinder z 8 5 2.5 INF INF +#delete_atoms region void + +# temp controllers + +compute new3d mobile temp +compute new2d mobile temp/partial 0 1 1 + +# equilibrate + +velocity mobile create 300.0 5812775 temp new3d +fix 1 all nve +fix 2 boundary setforce 0.0 0.0 0.0 + +fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0 +fix_modify 3 temp new3d + +thermo 25 +thermo_modify temp new3d +WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:436) + +timestep 0.001 +run 100 +Memory usage per processor = 6.78767 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 300 -8232.7767 0 -8179.1466 1386.6643 19547.02 + 25 222.78953 -8188.1215 0 -8148.2941 9095.9008 19547.02 + 50 300 -8149.7654 0 -8096.1353 10633.141 19684.382 + 75 304.80657 -8163.4557 0 -8108.9665 7045.457 19759.745 + 100 300 -8173.6884 0 -8120.0584 5952.521 19886.589 +Loop time of 1.5859 on 1 procs for 100 steps with 1912 atoms + +Pair time (%) = 1.56483 (98.6714) +Neigh time (%) = 0.0144849 (0.913355) +Comm time (%) = 0.00155544 (0.0980796) +Outpt time (%) = 6.19888e-05 (0.00390875) +Other time (%) = 0.0049684 (0.313286) + +Nlocal: 1912 ave 1912 max 1912 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1672 ave 1672 max 1672 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 23806 ave 23806 max 23806 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 47612 ave 47612 max 47612 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 47612 +Ave neighs/atom = 24.9017 +Neighbor list builds = 5 +Dangerous builds = 0 + +# shear + +velocity upper set 1.0 0 0 +velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes + +unfix 3 +fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0 +fix_modify 3 temp new2d + +#dump 1 all atom 500 dump.meam.shear + +#dump 1 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0 +#dump_modify 1 pad 4 + +thermo 100 +thermo_modify temp new2d +WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:436) + +reset_timestep 0 +run 3000 +Memory usage per processor = 6.96425 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 300.50853 -8173.6884 0 -8137.8874 4992.9811 19894.297 + 100 292.0799 -8177.7235 0 -8142.9266 2566.6872 19871.516 + 200 306.71233 -8177.1504 0 -8140.6103 872.78764 20047.2 + 300 295.7806 -8172.9505 0 -8137.7127 -1053.769 20091.657 + 400 309.18439 -8169.6374 0 -8132.8028 -1784.5443 20122.178 + 500 304.51122 -8163.9147 0 -8127.6369 -160.26993 20183.44 + 600 300 -8158.55 0 -8122.8096 1555.2344 20279.887 + 700 304.32794 -8149.4746 0 -8113.2185 3700.5984 20430.504 + 800 304.79621 -8138.8368 0 -8102.5249 3721.6015 20510.74 + 900 303.87706 -8128.16 0 -8091.9576 4387.1435 20638.992 + 1000 300 -8113.4908 0 -8077.7503 6186.7017 20755.029 + 1100 306.13485 -8097.1731 0 -8060.7018 8904.6623 20879.616 + 1200 309.15674 -8081.8589 0 -8045.0276 10523.683 20996.875 + 1300 304.48415 -8064.5597 0 -8028.2851 10063.026 21126.348 + 1400 300 -8046.7606 0 -8011.0202 10972.46 21238.721 + 1500 300 -8041.3545 0 -8005.614 11939.553 21374.301 + 1600 309.60382 -8035.2271 0 -7998.3425 11340.231 21530.1 + 1700 300 -8029.1688 0 -7993.4284 11298.984 21635.492 + 1800 300 -8034.2178 0 -7998.4773 9635.8998 21737.07 + 1900 299.69156 -8037.3123 0 -8001.6086 6094.2811 21857.993 + 2000 308.23519 -8030.0074 0 -7993.2859 3176.5086 21983.182 + 2100 300 -8031.5977 0 -7995.8573 1352.4566 22112.054 + 2200 300 -8039.3918 0 -8003.6514 2078.9229 22231.755 + 2300 305.77226 -8038.7518 0 -8002.3237 3408.6101 22345.35 + 2400 300 -8034.7719 0 -7999.0314 5324.2456 22468.716 + 2500 300 -8034.9187 0 -7999.1782 7770.9385 22588.417 + 2600 300 -8034.3037 0 -7998.5633 10402.367 22709.34 + 2700 304.22676 -8032.9652 0 -7996.7213 11603.947 22840.035 + 2800 306.55646 -8032.2292 0 -7995.7077 10585.627 22959.736 + 2900 304.12756 -8031.7372 0 -7995.505 7574.3331 23087.988 + 3000 301.87833 -8033.9958 0 -7998.0316 4111.4578 23197.918 +Loop time of 50.5684 on 1 procs for 3000 steps with 1912 atoms + +Pair time (%) = 49.7489 (98.3795) +Neigh time (%) = 0.619643 (1.22536) +Comm time (%) = 0.0495932 (0.0980715) +Outpt time (%) = 0.000526667 (0.00104149) +Other time (%) = 0.149708 (0.29605) + +Nlocal: 1912 ave 1912 max 1912 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1657 ave 1657 max 1657 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 23337 ave 23337 max 23337 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 46674 ave 46674 max 46674 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 46674 +Ave neighs/atom = 24.4111 +Neighbor list builds = 219 +Dangerous builds = 0 diff --git a/examples/meam/log.meam.shear.18Feb13.linux.4 b/examples/meam/log.meam.shear.18Feb13.linux.4 new file mode 100644 index 000000000..04c471c00 --- /dev/null +++ b/examples/meam/log.meam.shear.18Feb13.linux.4 @@ -0,0 +1,169 @@ +LAMMPS (18 Feb 2013) +# 3d metal shear simulation + +units metal +boundary s s p + +atom_style atomic +lattice fcc 3.52 +Lattice spacing in x,y,z = 3.52 3.52 3.52 +region box block 0 16.0 0 10.0 0 2.828427 +create_box 3 box +Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606) + 2 by 2 by 1 MPI processor grid + +lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0 +Lattice spacing in x,y,z = 3.52 4.97803 4.97803 +create_atoms 1 box +Created 1912 atoms + +pair_style meam +pair_coeff * * library.meam Ni4 Ni.meam Ni4 Ni4 Ni4 + +neighbor 0.3 bin +neigh_modify delay 5 + +region lower block INF INF INF 0.9 INF INF +region upper block INF INF 6.1 INF INF INF +group lower region lower +264 atoms in group lower +group upper region upper +264 atoms in group upper +group boundary union lower upper +528 atoms in group boundary +group mobile subtract all boundary +1384 atoms in group mobile + +set group lower type 2 + 264 settings made for type +set group upper type 3 + 264 settings made for type + +# void + +#region void cylinder z 8 5 2.5 INF INF +#delete_atoms region void + +# temp controllers + +compute new3d mobile temp +compute new2d mobile temp/partial 0 1 1 + +# equilibrate + +velocity mobile create 300.0 5812775 temp new3d +fix 1 all nve +fix 2 boundary setforce 0.0 0.0 0.0 + +fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0 +fix_modify 3 temp new3d + +thermo 25 +thermo_modify temp new3d +WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:436) + +timestep 0.001 +run 100 +Memory usage per processor = 5.9664 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 300 -8232.7767 0 -8179.1466 1386.6643 19547.02 + 25 221.59546 -8187.6813 0 -8148.0673 9100.4509 19547.02 + 50 300 -8150.0685 0 -8096.4384 10317.407 19685.743 + 75 307.76021 -8164.6669 0 -8109.6496 6289.7138 19757.814 + 100 300 -8176.5141 0 -8122.884 4162.2559 19873.327 +Loop time of 0.435571 on 4 procs for 100 steps with 1912 atoms + +Pair time (%) = 0.421216 (96.7044) +Neigh time (%) = 0.00371981 (0.854007) +Comm time (%) = 0.00860035 (1.9745) +Outpt time (%) = 8.96454e-05 (0.0205811) +Other time (%) = 0.00194496 (0.446531) + +Nlocal: 478 ave 492 max 465 min +Histogram: 2 0 0 0 0 0 0 0 1 1 +Nghost: 809 ave 822 max 795 min +Histogram: 1 1 0 0 0 0 0 0 0 2 +Neighs: 5916 ave 6133 max 5658 min +Histogram: 1 0 0 1 0 0 0 0 1 1 +FullNghs: 11832 ave 12277 max 11299 min +Histogram: 1 0 0 1 0 0 0 0 1 1 + +Total # of neighbors = 47328 +Ave neighs/atom = 24.7531 +Neighbor list builds = 5 +Dangerous builds = 0 + +# shear + +velocity upper set 1.0 0 0 +velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes + +unfix 3 +fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0 +fix_modify 3 temp new2d + +#dump 1 all atom 500 dump.meam.shear + +#dump 1 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0 +#dump_modify 1 pad 4 + +thermo 100 +thermo_modify temp new2d +WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:436) + +reset_timestep 0 +run 3000 +Memory usage per processor = 6.01067 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 295.42794 -8176.5141 0 -8141.3183 3169.3113 19886.93 + 100 292.02876 -8176.5475 0 -8141.7567 -826.45881 19918.758 + 200 306.10676 -8176.7837 0 -8140.3158 -1371.1065 19948.794 + 300 300 -8172.6378 0 -8136.8974 -1736.2602 20086.712 + 400 306.48529 -8168.4581 0 -8131.9451 -957.8783 20111.985 + 500 309.89005 -8166.3097 0 -8129.391 -1024.7828 20200.517 + 600 302.35862 -8157.8008 0 -8121.7794 540.69714 20316.092 + 700 292.46062 -8149.9463 0 -8115.1041 1709.248 20448.424 + 800 306.03297 -8139.326 0 -8102.8669 4197.3195 20522.955 + 900 302.01714 -8127.2712 0 -8091.2905 6337.0018 20634.106 + 1000 300 -8112.4155 0 -8076.675 7383.2425 20759.915 + 1100 303.06207 -8097.0321 0 -8060.9268 7921.3462 20879.616 + 1200 300.99295 -8079.4118 0 -8043.5531 10534.001 20995.654 + 1300 300 -8065.6269 0 -8029.8865 10683.83 21125.127 + 1400 300 -8050.6108 0 -8014.8704 9586.4735 21255.821 + 1500 300 -8041.9686 0 -8006.2281 9655.7424 21365.751 + 1600 308.48003 -8031.9005 0 -7995.1498 10878.449 21496.446 + 1700 300 -8018.8868 0 -7983.1463 11313.466 21610.04 + 1800 300 -8011.819 0 -7976.0786 11545.414 21730.963 + 1900 300 -8008.9295 0 -7973.1891 9195.9922 21861.658 + 2000 300 -8013.4803 0 -7977.7399 5835.8211 21977.695 + 2100 300 -8024.1289 0 -7988.3885 1247.1291 22107.168 + 2200 300 -8035.3879 0 -7999.6475 755.15155 22219.541 + 2300 300 -8039.784 0 -8004.0436 990.04968 22355.121 + 2400 300 -8044.0207 0 -8008.2803 -798.93073 22469.937 + 2500 300 -8045.7015 0 -8009.9611 -2282.7 22588.417 + 2600 309.16599 -8043.0604 0 -8006.228 -1333.726 22713.005 + 2700 297.78976 -8035.0476 0 -7999.5705 -1819.5883 22842.478 + 2800 306.30156 -8029.889 0 -7993.3979 -155.02495 22962.179 + 2900 300 -8028.0102 0 -7992.2698 731.08083 23083.102 + 3000 300 -8025.8905 0 -7990.15 2169.2725 23200.361 +Loop time of 13.8874 on 4 procs for 3000 steps with 1912 atoms + +Pair time (%) = 13.3529 (96.1508) +Neigh time (%) = 0.161529 (1.16313) +Comm time (%) = 0.316078 (2.276) +Outpt time (%) = 0.000714779 (0.00514694) +Other time (%) = 0.0562313 (0.404907) + +Nlocal: 478 ave 511 max 445 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 787.5 ave 833 max 753 min +Histogram: 2 0 0 0 0 0 1 0 0 1 +Neighs: 5805 ave 6124 max 5486 min +Histogram: 1 1 0 0 0 0 0 0 1 1 +FullNghs: 11610 ave 12225 max 11027 min +Histogram: 1 1 0 0 0 0 0 0 1 1 + +Total # of neighbors = 46440 +Ave neighs/atom = 24.2887 +Neighbor list builds = 222 +Dangerous builds = 0 diff --git a/examples/melt/log.melt.18Feb13.linux.1 b/examples/melt/log.melt.18Feb13.linux.1 new file mode 100644 index 000000000..9b856db43 --- /dev/null +++ b/examples/melt/log.melt.18Feb13.linux.1 @@ -0,0 +1,60 @@ +LAMMPS (18 Feb 2013) +# 3d Lennard-Jones melt + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 +region box block 0 10 0 10 0 10 +create_box 1 box +Created orthogonal box = (0 0 0) to (16.796 16.796 16.796) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 4000 atoms +mass 1 1.0 + +velocity all create 3.0 87287 + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify every 20 delay 0 check no + +fix 1 all nve + +#dump id all atom 50 dump.melt + +#dump 1 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 1 pad 3 + +thermo 50 +run 250 +Memory usage per processor = 2.37286 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 3 -6.7733681 0 -2.2744931 -3.7033504 + 50 1.6758903 -4.7955425 0 -2.2823355 5.670064 + 100 1.6458363 -4.7492704 0 -2.2811332 5.8691042 + 150 1.6324555 -4.7286791 0 -2.280608 5.9589514 + 200 1.6630725 -4.7750988 0 -2.2811136 5.7364886 + 250 1.6275257 -4.7224992 0 -2.281821 5.9567365 +Loop time of 0.722158 on 1 procs for 250 steps with 4000 atoms + +Pair time (%) = 0.609933 (84.4598) +Neigh time (%) = 0.0793972 (10.9944) +Comm time (%) = 0.0139024 (1.92512) +Outpt time (%) = 9.27448e-05 (0.0128427) +Other time (%) = 0.0188324 (2.6078) + +Nlocal: 4000 ave 4000 max 4000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 5499 ave 5499 max 5499 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 151513 ave 151513 max 151513 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 151513 +Ave neighs/atom = 37.8783 +Neighbor list builds = 12 +Dangerous builds = 0 diff --git a/examples/melt/log.melt.18Feb13.linux.4 b/examples/melt/log.melt.18Feb13.linux.4 new file mode 100644 index 000000000..e02ace121 --- /dev/null +++ b/examples/melt/log.melt.18Feb13.linux.4 @@ -0,0 +1,60 @@ +LAMMPS (18 Feb 2013) +# 3d Lennard-Jones melt + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 +region box block 0 10 0 10 0 10 +create_box 1 box +Created orthogonal box = (0 0 0) to (16.796 16.796 16.796) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 4000 atoms +mass 1 1.0 + +velocity all create 3.0 87287 + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify every 20 delay 0 check no + +fix 1 all nve + +#dump id all atom 50 dump.melt + +#dump 1 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 1 pad 3 + +thermo 50 +run 250 +Memory usage per processor = 1.89067 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 3 -6.7733681 0 -2.2744931 -3.7033504 + 50 1.6754119 -4.7947589 0 -2.2822693 5.6615925 + 100 1.6503357 -4.756014 0 -2.2811293 5.8050524 + 150 1.6596605 -4.7699432 0 -2.2810749 5.7830138 + 200 1.6371874 -4.7365462 0 -2.2813789 5.9246674 + 250 1.6323462 -4.7292021 0 -2.2812949 5.9762238 +Loop time of 0.214934 on 4 procs for 250 steps with 4000 atoms + +Pair time (%) = 0.159902 (74.3957) +Neigh time (%) = 0.021036 (9.78721) +Comm time (%) = 0.0281214 (13.0837) +Outpt time (%) = 0.000122249 (0.0568775) +Other time (%) = 0.00575262 (2.67646) + +Nlocal: 1000 ave 1010 max 982 min +Histogram: 1 0 0 0 0 0 1 0 0 2 +Nghost: 2703.75 ave 2713 max 2689 min +Histogram: 1 0 0 0 0 0 0 2 0 1 +Neighs: 37915.5 ave 39239 max 36193 min +Histogram: 1 0 0 0 0 1 1 0 0 1 + +Total # of neighbors = 151662 +Ave neighs/atom = 37.9155 +Neighbor list builds = 12 +Dangerous builds = 0 diff --git a/examples/micelle/log.micelle.18Feb13.linux.1 b/examples/micelle/log.micelle.18Feb13.linux.1 new file mode 100644 index 000000000..f6da0d7be --- /dev/null +++ b/examples/micelle/log.micelle.18Feb13.linux.1 @@ -0,0 +1,209 @@ +LAMMPS (18 Feb 2013) +# 2d micelle simulation + +dimension 2 + +neighbor 0.3 bin +neigh_modify delay 5 + +atom_style bond + +# Soft potential push-off + +read_data data.micelle + 1 = max bonds/atom + orthogonal box = (0 0 -0.1) to (35.8569 35.8569 0.1) + 1 by 1 by 1 MPI processor grid + 1200 atoms + 300 bonds + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors +special_bonds fene + 2 = max # of 1-2 neighbors + 2 = max # of special neighbors + +pair_style soft 1.12246 +pair_coeff * * 0.0 1.12246 + +bond_style harmonic +bond_coeff 1 50.0 0.75 + +velocity all create 0.45 2349852 + +variable prefactor equal ramp(1.0,20.0) + +fix 1 all nve +fix 2 all temp/rescale 100 0.45 0.45 0.02 1.0 +fix 3 all adapt 1 pair soft a * * v_prefactor +fix 4 all enforce2d + +thermo 50 +run 1000 +Memory usage per processor = 2.4798 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0.45 0.40003481 2.2200223e-06 0.84966203 0.78952518 + 50 0.47411013 0.67721272 0.057404514 1.2083323 1.3375852 + 100 0.45 0.73046745 0.054836584 1.234929 2.3196516 + 150 0.67521742 0.72402001 0.043490075 1.4421648 2.8744416 + 200 0.45 0.78481891 0.076931503 1.3113754 3.0412388 + 250 0.66479018 0.69790602 0.081075564 1.4432178 3.6917024 + 300 0.45 0.76820218 0.066727591 1.2845548 3.7861054 + 350 0.67619136 0.625715 0.072722727 1.3740656 4.2861621 + 400 0.45 0.68527759 0.090724527 1.2256271 4.4725214 + 450 0.56702844 0.64402767 0.080555563 1.2911391 4.7402211 + 500 0.45 0.64883009 0.078376672 1.1768318 4.7919294 + 550 0.564664 0.58260368 0.080779475 1.2275766 4.9855705 + 600 0.45 0.58193041 0.088386617 1.119942 5.131481 + 650 0.52110993 0.5415273 0.097683746 1.1598867 5.2500294 + 700 0.45 0.50856787 0.088471208 1.0466641 5.2550165 + 750 0.51510855 0.47441291 0.089429375 1.0785216 5.375763 + 800 0.45 0.49926696 0.085958476 1.0348504 5.4665914 + 850 0.50688494 0.46614429 0.088962292 1.0615691 5.556932 + 900 0.45 0.47785593 0.10150857 1.0289895 5.7765975 + 950 0.49590559 0.46050477 0.096404887 1.052402 5.8649245 + 1000 0.45 0.47691182 0.08808163 1.0146185 6.0177568 +Loop time of 0.16137 on 1 procs for 1000 steps with 1200 atoms + +Pair time (%) = 0.103494 (64.1344) +Bond time (%) = 0.00649524 (4.02506) +Neigh time (%) = 0.0191967 (11.8961) +Comm time (%) = 0.00400829 (2.48391) +Outpt time (%) = 0.000231028 (0.143166) +Other time (%) = 0.027945 (17.3174) + +Nlocal: 1200 ave 1200 max 1200 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 195 ave 195 max 195 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3136 ave 3136 max 3136 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3136 +Ave neighs/atom = 2.61333 +Ave special neighs/atom = 0.5 +Neighbor list builds = 92 +Dangerous builds = 0 + +unfix 3 + +# Main run + +pair_style lj/cut 2.5 + +# solvent/head - full-size and long-range + +pair_coeff 1 1 1.0 1.0 2.5 +pair_coeff 2 2 1.0 1.0 2.5 +pair_coeff 1 2 1.0 1.0 2.5 + +# tail/tail - size-averaged and long-range + +pair_coeff 3 3 1.0 0.75 2.5 +pair_coeff 4 4 1.0 0.50 2.5 +pair_coeff 3 4 1.0 0.67 2.5 + +# solvent/tail - full-size and repulsive + +pair_coeff 1 3 1.0 1.0 1.12246 +pair_coeff 1 4 1.0 1.0 1.12246 + +# head/tail - size-averaged and repulsive + +pair_coeff 2 3 1.0 0.88 1.12246 +pair_coeff 2 4 1.0 0.75 1.12246 + +thermo 1000 + +#dump 1 all atom 2000 dump.micelle + +#dump 1 all image 2000 image.*.jpg type type zoom 1.6 +#dump_modify 1 pad 5 adiam 1 0.5 adiam 2 1.5 adiam 3 1.0 adiam 4 0.75 + +reset_timestep 0 +run 60000 +Memory usage per processor = 2.63239 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0.45 -1.7056163 0.08808163 -1.1679097 3.9431686 + 1000 0.45 -1.9727753 0.058614052 -1.4645362 1.9980678 + 2000 0.45 -2.001583 0.074586381 -1.4773716 1.677722 + 3000 0.45 -2.01376 0.065369685 -1.4987654 1.5672632 + 4000 0.44978364 -2.0284623 0.069543994 -1.5095095 1.3255914 + 5000 0.4515788 -2.0213579 0.063453981 -1.5067015 1.2898067 + 6000 0.44084238 -2.0220208 0.059857725 -1.5216881 1.3664878 + 7000 0.45280746 -2.0465582 0.056091161 -1.538037 1.1247107 + 8000 0.45575503 -2.0556878 0.056250977 -1.5440615 1.2847641 + 9000 0.45541476 -2.0383734 0.062759047 -1.5205791 1.4205644 + 10000 0.43553889 -2.0491499 0.064724759 -1.5492492 1.2479479 + 11000 0.46199123 -2.0775949 0.05294824 -1.5630404 0.91003048 + 12000 0.45116812 -2.0484232 0.065204884 -1.5324262 1.1225658 + 13000 0.44686952 -2.0599878 0.049287713 -1.564203 1.1154998 + 14000 0.45212998 -2.0625951 0.058683349 -1.5521586 0.98441931 + 15000 0.4556105 -2.0756197 0.059200748 -1.5611881 0.95502443 + 16000 0.45043625 -2.0824009 0.064992475 -1.5673475 1.1101553 + 17000 0.44547914 -2.0937506 0.063134923 -1.5855078 1.0387966 + 18000 0.44560114 -2.0932092 0.063158377 -1.584821 0.92976825 + 19000 0.46409216 -2.0998691 0.063095466 -1.5730682 0.74222038 + 20000 0.43356947 -2.079761 0.058993704 -1.5875591 0.98809322 + 21000 0.43970509 -2.0772972 0.063415284 -1.5745433 1.1679023 + 22000 0.45439796 -2.0869643 0.060942539 -1.5720025 0.95309247 + 23000 0.46436648 -2.0865877 0.062283763 -1.5603244 0.82847808 + 24000 0.45179512 -2.099375 0.057554155 -1.5904022 0.81341216 + 25000 0.45 -2.1028977 0.053292072 -1.5999806 0.8167413 + 26000 0.44379478 -2.0953332 0.065257482 -1.5866508 0.79986647 + 27000 0.45233801 -2.0995326 0.060977813 -1.5865937 0.8732284 + 28000 0.45416333 -2.0995467 0.051944425 -1.5938174 0.84546945 + 29000 0.44235173 -2.0819112 0.063209787 -1.5767183 0.7973497 + 30000 0.463297 -2.1019723 0.052828108 -1.5862333 0.83736896 + 31000 0.46237603 -2.114332 0.059492046 -1.5928492 0.6791076 + 32000 0.46010313 -2.1067583 0.06500768 -1.5820309 0.73245227 + 33000 0.45581512 -2.106217 0.054623133 -1.5961586 0.77209258 + 34000 0.46132621 -2.1005582 0.063679478 -1.5759369 0.79365061 + 35000 0.44457465 -2.1009737 0.063096958 -1.5936726 0.77684088 + 36000 0.46892599 -2.1283119 0.063349886 -1.5964267 0.66757096 + 37000 0.43919893 -2.117133 0.061828288 -1.6164718 0.82728955 + 38000 0.46347483 -2.1095945 0.053697761 -1.5928082 0.6018967 + 39000 0.46560699 -2.134901 0.051889552 -1.6177925 0.61468453 + 40000 0.45486545 -2.1082829 0.05921023 -1.5945863 0.67314005 + 41000 0.46926414 -2.1056671 0.052918097 -1.5838759 0.72673846 + 42000 0.44801848 -2.1122598 0.053198288 -1.6114163 0.7515948 + 43000 0.44733537 -2.1143993 0.048691802 -1.6187449 0.64883126 + 44000 0.44330158 -2.0946395 0.063057453 -1.5886499 0.74170615 + 45000 0.44616358 -2.1212538 0.054840602 -1.6206214 0.72390736 + 46000 0.43298663 -2.0977927 0.063259619 -1.6019073 0.75151063 + 47000 0.45 -2.093575 0.062292347 -1.5816576 0.83230853 + 48000 0.43668769 -2.1011039 0.055608008 -1.6091721 0.81680002 + 49000 0.43402566 -2.1180572 0.0705711 -1.6138221 0.61733524 + 50000 0.45870183 -2.1234461 0.061839249 -1.6032873 0.71893984 + 51000 0.46897063 -2.1240109 0.056638825 -1.5987922 0.57223633 + 52000 0.44547026 -2.114712 0.066830872 -1.6027821 0.88042497 + 53000 0.45698191 -2.1088353 0.055900552 -1.5963336 0.73302935 + 54000 0.46105819 -2.1164732 0.053844244 -1.6019549 0.52305471 + 55000 0.46526131 -2.1168922 0.053629683 -1.5983889 0.74647219 + 56000 0.4610805 -2.1203778 0.060044544 -1.5996369 0.56764901 + 57000 0.43539083 -2.1162246 0.058878039 -1.6223185 0.63599171 + 58000 0.45613812 -2.1341668 0.059717309 -1.6186914 0.5752578 + 59000 0.45035503 -2.1066421 0.056509876 -1.6001524 0.69875083 + 60000 0.46528439 -2.1306197 0.058828427 -1.6068946 0.47995479 +Loop time of 13.4627 on 1 procs for 60000 steps with 1200 atoms + +Pair time (%) = 9.23657 (68.6086) +Bond time (%) = 0.391739 (2.90981) +Neigh time (%) = 1.90366 (14.1403) +Comm time (%) = 0.341246 (2.53475) +Outpt time (%) = 0.000712633 (0.00529339) +Other time (%) = 1.58877 (11.8013) + +Nlocal: 1200 ave 1200 max 1200 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 450 ave 450 max 450 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 9799 ave 9799 max 9799 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 9799 +Ave neighs/atom = 8.16583 +Ave special neighs/atom = 0.5 +Neighbor list builds = 4876 +Dangerous builds = 0 diff --git a/examples/micelle/log.micelle.18Feb13.linux.4 b/examples/micelle/log.micelle.18Feb13.linux.4 new file mode 100644 index 000000000..fde78dfe1 --- /dev/null +++ b/examples/micelle/log.micelle.18Feb13.linux.4 @@ -0,0 +1,209 @@ +LAMMPS (18 Feb 2013) +# 2d micelle simulation + +dimension 2 + +neighbor 0.3 bin +neigh_modify delay 5 + +atom_style bond + +# Soft potential push-off + +read_data data.micelle + 1 = max bonds/atom + orthogonal box = (0 0 -0.1) to (35.8569 35.8569 0.1) + 2 by 2 by 1 MPI processor grid + 1200 atoms + 300 bonds + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors +special_bonds fene + 2 = max # of 1-2 neighbors + 2 = max # of special neighbors + +pair_style soft 1.12246 +pair_coeff * * 0.0 1.12246 + +bond_style harmonic +bond_coeff 1 50.0 0.75 + +velocity all create 0.45 2349852 + +variable prefactor equal ramp(1.0,20.0) + +fix 1 all nve +fix 2 all temp/rescale 100 0.45 0.45 0.02 1.0 +fix 3 all adapt 1 pair soft a * * v_prefactor +fix 4 all enforce2d + +thermo 50 +run 1000 +Memory usage per processor = 2.79958 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0.45 0.40003481 2.2200223e-06 0.84966203 0.78952518 + 50 0.47411013 0.67721272 0.057404514 1.2083323 1.3375852 + 100 0.45 0.73046745 0.054836584 1.234929 2.3196516 + 150 0.67521742 0.72402001 0.043490075 1.4421648 2.8744416 + 200 0.45 0.78481891 0.076931503 1.3113754 3.0412388 + 250 0.66479018 0.69790602 0.081075564 1.4432178 3.6917024 + 300 0.45 0.76820218 0.066727591 1.2845548 3.7861054 + 350 0.67619136 0.625715 0.072722727 1.3740656 4.2861621 + 400 0.45 0.68527759 0.090724527 1.2256271 4.4725214 + 450 0.56702844 0.64402767 0.080555563 1.2911391 4.7402211 + 500 0.45 0.64883009 0.078376672 1.1768318 4.7919294 + 550 0.564664 0.58260368 0.080779475 1.2275766 4.9855705 + 600 0.45 0.58193041 0.088386617 1.119942 5.131481 + 650 0.52110993 0.5415273 0.097683746 1.1598867 5.2500294 + 700 0.45 0.50856787 0.088471208 1.0466641 5.2550165 + 750 0.51510855 0.47441291 0.089429375 1.0785216 5.375763 + 800 0.45 0.49926696 0.085958476 1.0348504 5.4665914 + 850 0.50688494 0.46614429 0.088962292 1.0615691 5.556932 + 900 0.45 0.47785593 0.10150857 1.0289895 5.7765975 + 950 0.49590559 0.46050477 0.096404887 1.052402 5.8649245 + 1000 0.45 0.47691182 0.08808163 1.0146185 6.0177568 +Loop time of 0.0598879 on 4 procs for 1000 steps with 1200 atoms + +Pair time (%) = 0.0267262 (44.6271) +Bond time (%) = 0.00173765 (2.90151) +Neigh time (%) = 0.00505728 (8.44456) +Comm time (%) = 0.0149809 (25.0149) +Outpt time (%) = 0.000514269 (0.858719) +Other time (%) = 0.0108716 (18.1532) + +Nlocal: 300 ave 305 max 292 min +Histogram: 1 0 0 0 0 0 1 0 1 1 +Nghost: 100.25 ave 108 max 93 min +Histogram: 1 0 1 0 0 0 1 0 0 1 +Neighs: 784 ave 815 max 739 min +Histogram: 1 0 0 0 0 0 1 1 0 1 + +Total # of neighbors = 3136 +Ave neighs/atom = 2.61333 +Ave special neighs/atom = 0.5 +Neighbor list builds = 92 +Dangerous builds = 0 + +unfix 3 + +# Main run + +pair_style lj/cut 2.5 + +# solvent/head - full-size and long-range + +pair_coeff 1 1 1.0 1.0 2.5 +pair_coeff 2 2 1.0 1.0 2.5 +pair_coeff 1 2 1.0 1.0 2.5 + +# tail/tail - size-averaged and long-range + +pair_coeff 3 3 1.0 0.75 2.5 +pair_coeff 4 4 1.0 0.50 2.5 +pair_coeff 3 4 1.0 0.67 2.5 + +# solvent/tail - full-size and repulsive + +pair_coeff 1 3 1.0 1.0 1.12246 +pair_coeff 1 4 1.0 1.0 1.12246 + +# head/tail - size-averaged and repulsive + +pair_coeff 2 3 1.0 0.88 1.12246 +pair_coeff 2 4 1.0 0.75 1.12246 + +thermo 1000 + +#dump 1 all atom 2000 dump.micelle + +#dump 1 all image 2000 image.*.jpg type type zoom 1.6 +#dump_modify 1 pad 5 adiam 1 0.5 adiam 2 1.5 adiam 3 1.0 adiam 4 0.75 + +reset_timestep 0 +run 60000 +Memory usage per processor = 2.79958 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0.45 -1.7056163 0.08808163 -1.1679097 3.9431686 + 1000 0.45 -1.9727852 0.0586182 -1.464542 1.9980664 + 2000 0.46082446 -1.977605 0.057039794 -1.4601247 1.726013 + 3000 0.45 -2.0006402 0.05562923 -1.495386 1.511225 + 4000 0.4623338 -2.0091993 0.059138048 -1.4881127 1.3542907 + 5000 0.45 -2.0395585 0.061066034 -1.5288674 1.1830193 + 6000 0.45905159 -2.0634848 0.058991931 -1.5458239 1.1082099 + 7000 0.45 -2.0508705 0.061559594 -1.5396859 1.2020831 + 8000 0.44666556 -2.0397402 0.066632486 -1.5268144 1.2612013 + 9000 0.45034184 -2.03446 0.064174681 -1.5203188 1.1644088 + 10000 0.44920732 -2.0856804 0.059525789 -1.5773216 0.93583471 + 11000 0.45896474 -2.063989 0.064678373 -1.5407284 1.0732096 + 12000 0.45848122 -2.0752398 0.061533665 -1.555607 1.0281395 + 13000 0.46738009 -2.0629007 0.067132245 -1.5287778 0.96711354 + 14000 0.44988856 -2.062354 0.062693783 -1.5501466 1.0123189 + 15000 0.45098377 -2.072531 0.051120563 -1.5708025 0.97044948 + 16000 0.45 -2.1017479 0.064909547 -1.5872134 0.90299146 + 17000 0.4552102 -2.0765865 0.056648474 -1.5651072 0.91280438 + 18000 0.44824933 -2.0828037 0.058978706 -1.5759492 0.92795752 + 19000 0.44079166 -2.0556475 0.059088524 -1.5561347 1.1454216 + 20000 0.44463382 -2.0859907 0.057486911 -1.5842405 0.92599126 + 21000 0.44406551 -2.0826296 0.056776522 -1.5821577 0.99925665 + 22000 0.44911834 -2.0711967 0.059641892 -1.5628107 0.95834342 + 23000 0.43655144 -2.0909928 0.062696368 -1.5921088 0.91119509 + 24000 0.44867934 -2.1018259 0.055592487 -1.597928 0.76348634 + 25000 0.45260844 -2.0937068 0.059149636 -1.5823259 0.89135412 + 26000 0.44898273 -2.1016995 0.066566046 -1.5865249 0.74284381 + 27000 0.43221936 -2.084773 0.062900549 -1.5900132 0.87821534 + 28000 0.46292457 -2.0965745 0.055816359 -1.5782193 0.74158202 + 29000 0.45 -2.1306418 0.063790424 -1.6172264 0.53967764 + 30000 0.44871717 -2.0907319 0.055486729 -1.586902 0.99873528 + 31000 0.46125755 -2.0755203 0.056517719 -1.5581294 0.9347469 + 32000 0.45941056 -2.0914092 0.057505763 -1.5748757 0.89468013 + 33000 0.46026614 -2.0984679 0.056646234 -1.5819391 0.80740251 + 34000 0.46916633 -2.1193229 0.054211886 -1.5963356 0.61039936 + 35000 0.43884901 -2.0922975 0.061924634 -1.5918896 0.79377862 + 36000 0.43947177 -2.0909805 0.053228588 -1.5986464 0.90484301 + 37000 0.45414812 -2.1030789 0.055686423 -1.5936228 0.87060399 + 38000 0.44280127 -2.0908535 0.058003408 -1.5904178 0.8046892 + 39000 0.45516585 -2.1008067 0.058183565 -1.5878366 0.6089312 + 40000 0.43067796 -2.0848319 0.062869447 -1.5916434 0.74412702 + 41000 0.44165418 -2.1259603 0.064019775 -1.6206544 0.6221064 + 42000 0.43982239 -2.1055547 0.064067567 -1.6020312 0.62130789 + 43000 0.46586098 -2.1382757 0.05819116 -1.6146118 0.54791918 + 44000 0.45469796 -2.1328327 0.066699087 -1.6118146 0.52752596 + 45000 0.45358824 -2.1251041 0.063138554 -1.6087553 0.64714368 + 46000 0.44191865 -2.1041137 0.059520035 -1.6030433 0.62417966 + 47000 0.45804456 -2.1075048 0.066124313 -1.5837176 0.82334648 + 48000 0.45700413 -2.1298865 0.065741607 -1.6075216 0.58174639 + 49000 0.45842123 -2.1362735 0.056849019 -1.6213852 0.51934277 + 50000 0.44239274 -2.1182037 0.053635135 -1.6225444 0.59636555 + 51000 0.45869721 -2.1176213 0.059785615 -1.5995207 0.62467419 + 52000 0.45 -2.1136347 0.062713868 -1.6012959 0.71773796 + 53000 0.44480469 -2.1070829 0.061995737 -1.6006531 0.72790523 + 54000 0.45834924 -2.1352139 0.056517736 -1.6207289 0.64257865 + 55000 0.44776128 -2.1167768 0.051321782 -1.6180669 0.52184371 + 56000 0.46087785 -2.1186123 0.059414538 -1.598704 0.72628855 + 57000 0.44514743 -2.1107461 0.062138072 -1.6038315 0.68847034 + 58000 0.44897344 -2.1218568 0.056966905 -1.6162906 0.66787759 + 59000 0.43532599 -2.1262526 0.062848971 -1.6284404 0.61398862 + 60000 0.44623012 -2.105934 0.05919675 -1.600879 0.73556885 +Loop time of 4.45718 on 4 procs for 60000 steps with 1200 atoms + +Pair time (%) = 2.33901 (52.4774) +Bond time (%) = 0.0977297 (2.19264) +Neigh time (%) = 0.49103 (11.0166) +Comm time (%) = 1.01247 (22.7155) +Outpt time (%) = 0.00150865 (0.0338477) +Other time (%) = 0.51543 (11.564) + +Nlocal: 300 ave 320 max 287 min +Histogram: 2 0 0 0 0 1 0 0 0 1 +Nghost: 218.75 ave 232 max 205 min +Histogram: 1 0 0 1 0 0 1 0 0 1 +Neighs: 2461 ave 2617 max 2321 min +Histogram: 1 0 1 0 0 0 1 0 0 1 + +Total # of neighbors = 9844 +Ave neighs/atom = 8.20333 +Ave special neighs/atom = 0.5 +Neighbor list builds = 4879 +Dangerous builds = 0 diff --git a/examples/min/log.min.18Feb13.linux.1 b/examples/min/log.min.18Feb13.linux.1 new file mode 100644 index 000000000..7b6d28c0e --- /dev/null +++ b/examples/min/log.min.18Feb13.linux.1 @@ -0,0 +1,115 @@ +LAMMPS (18 Feb 2013) +# 2d Lennard-Jones melt and subsequent energy minimization + +units lj +dimension 2 +atom_style atomic + +lattice sq2 0.8442 +Lattice spacing in x,y,z = 1.53919 1.53919 1.53919 +region box block 0 20 0 20 -0.1 0.1 +create_box 1 box +Created orthogonal box = (0 0 -0.153919) to (30.7838 30.7838 0.153919) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 800 atoms +mass 1 1.0 + +velocity all create 5.0 87287 loop geom + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 +pair_modify shift yes + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve +fix 2 all enforce2d + +#dump 1 all atom 100 dump.min + +#dump 1 all image 50 image.*.jpg type type # zoom 1.6 adiam 1.5 +#dump_modify 1 pad 4 + +thermo 100 + +run 1000 +Memory usage per processor = 2.06282 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 5 -2.461717 0 2.532033 5.0190509 + 100 3.2788864 -0.74311698 0 2.5316708 15.912832 + 200 3.3041082 -0.77000277 0 2.5299752 15.602653 + 300 3.3840228 -0.84859211 0 2.5312006 15.188203 + 400 3.3916063 -0.85694601 0 2.5304208 15.383853 + 500 3.3136052 -0.77935263 0 2.5301106 15.833296 + 600 3.3888915 -0.85213741 0 2.532518 15.162759 + 700 3.2123662 -0.67642106 0 2.5319297 16.310578 + 800 3.3016847 -0.76574936 0 2.5318082 15.639067 + 900 3.463125 -0.92707601 0 2.5317201 14.770608 + 1000 3.3134849 -0.7783474 0 2.5309957 15.658702 +Loop time of 0.198333 on 1 procs for 1000 steps with 800 atoms + +Pair time (%) = 0.127439 (64.2553) +Neigh time (%) = 0.0468309 (23.6123) +Comm time (%) = 0.00531244 (2.67855) +Outpt time (%) = 0.000103712 (0.052292) +Other time (%) = 0.0186465 (9.40161) + +Nlocal: 800 ave 800 max 800 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 316 ave 316 max 316 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 7747 ave 7747 max 7747 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 7747 +Ave neighs/atom = 9.68375 +Neighbor list builds = 203 +Dangerous builds = 0 + +neigh_modify delay 0 every 1 check yes + +#dump_modify 1 every 25 + +thermo 50 +minimize 1.0e-6 0.001 1000 10000 +Memory usage per processor = 2.74947 Mbytes +Step Temp E_pair E_mol TotEng Press + 1000 3.3134849 -0.7783474 0 2.5309957 15.658702 + 1050 3.3134849 -2.808351 0 0.50099208 1.7334413 + 1100 3.3134849 -2.8586611 0 0.45068195 1.6058414 + 1150 3.3134849 -2.8712625 0 0.43808058 1.6049732 + 1200 3.3134849 -2.8785429 0 0.43080018 1.5883814 + 1250 3.3134849 -2.8832131 0 0.42612994 1.6155122 + 1300 3.3134849 -2.8882533 0 0.42108976 1.6323994 + 1350 3.3134849 -2.8953262 0 0.41401689 1.5991374 + 1365 3.3134849 -2.895477 0 0.41386606 1.5988878 +Loop time of 0.27736 on 1 procs for 365 steps with 800 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -0.778347402608 -2.89547454669 -2.89547702741 + Force two-norm initial, final = 1921.37 0.684479 + Force max component initial, final = 298.456 0.229696 + Final line search alpha, max atom move = 0.00501944 0.00115295 + Iterations, force evaluations = 365 1305 + +Pair time (%) = 0.231267 (83.3816) +Neigh time (%) = 0.0190115 (6.85445) +Comm time (%) = 0.00438023 (1.57926) +Outpt time (%) = 6.41346e-05 (0.0231232) +Other time (%) = 0.0226369 (8.16156) + +Nlocal: 800 ave 800 max 800 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 319 ave 319 max 319 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 7040 ave 7040 max 7040 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 7040 +Ave neighs/atom = 8.8 +Neighbor list builds = 83 +Dangerous builds = 0 diff --git a/examples/min/log.min.18Feb13.linux.4 b/examples/min/log.min.18Feb13.linux.4 new file mode 100644 index 000000000..23c82f329 --- /dev/null +++ b/examples/min/log.min.18Feb13.linux.4 @@ -0,0 +1,115 @@ +LAMMPS (18 Feb 2013) +# 2d Lennard-Jones melt and subsequent energy minimization + +units lj +dimension 2 +atom_style atomic + +lattice sq2 0.8442 +Lattice spacing in x,y,z = 1.53919 1.53919 1.53919 +region box block 0 20 0 20 -0.1 0.1 +create_box 1 box +Created orthogonal box = (0 0 -0.153919) to (30.7838 30.7838 0.153919) + 2 by 2 by 1 MPI processor grid +create_atoms 1 box +Created 800 atoms +mass 1 1.0 + +velocity all create 5.0 87287 loop geom + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 +pair_modify shift yes + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve +fix 2 all enforce2d + +#dump 1 all atom 100 dump.min + +#dump 1 all image 50 image.*.jpg type type # zoom 1.6 adiam 1.5 +#dump_modify 1 pad 4 + +thermo 100 + +run 1000 +Memory usage per processor = 2.06116 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 5 -2.461717 0 2.532033 5.0190509 + 100 3.2788864 -0.74311698 0 2.5316708 15.912832 + 200 3.3041082 -0.77000277 0 2.5299752 15.602653 + 300 3.3840228 -0.84859211 0 2.5312006 15.188203 + 400 3.3916063 -0.85694601 0 2.5304208 15.383853 + 500 3.3136052 -0.77935264 0 2.5301106 15.833296 + 600 3.3888915 -0.85213742 0 2.532518 15.162759 + 700 3.2123632 -0.67641807 0 2.5319297 16.310592 + 800 3.3016497 -0.76571656 0 2.531806 15.639198 + 900 3.4621454 -0.9260857 0 2.531732 14.772965 + 1000 3.2803075 -0.74465936 0 2.5315477 15.835597 +Loop time of 0.067068 on 4 procs for 1000 steps with 800 atoms + +Pair time (%) = 0.0325241 (48.4942) +Neigh time (%) = 0.0122744 (18.3014) +Comm time (%) = 0.0142534 (21.2521) +Outpt time (%) = 0.000184894 (0.275681) +Other time (%) = 0.00783122 (11.6765) + +Nlocal: 200 ave 202 max 198 min +Histogram: 1 0 1 0 0 0 0 1 0 1 +Nghost: 170.25 ave 176 max 167 min +Histogram: 1 0 2 0 0 0 0 0 0 1 +Neighs: 1936.75 ave 1963 max 1896 min +Histogram: 1 0 0 0 0 1 0 0 1 1 + +Total # of neighbors = 7747 +Ave neighs/atom = 9.68375 +Neighbor list builds = 203 +Dangerous builds = 0 + +neigh_modify delay 0 every 1 check yes + +#dump_modify 1 every 25 + +thermo 50 +minimize 1.0e-6 0.001 1000 10000 +Memory usage per processor = 2.7478 Mbytes +Step Temp E_pair E_mol TotEng Press + 1000 3.2803075 -0.74465936 0 2.5315477 15.835597 + 1050 3.2803075 -2.8198371 0 0.45636995 1.6553949 + 1100 3.2803075 -2.8554989 0 0.42070813 1.6571551 + 1150 3.2803075 -2.8646695 0 0.41153758 1.7045388 + 1200 3.2803075 -2.8688213 0 0.40738582 1.6922085 + 1250 3.2803075 -2.8764988 0 0.39970826 1.6948532 + 1300 3.2803075 -2.8776606 0 0.39854651 1.6821387 + 1350 3.2803075 -2.8789379 0 0.39726915 1.6715024 + 1365 3.2803075 -2.879076 0 0.3971311 1.66923 +Loop time of 0.103431 on 4 procs for 365 steps with 800 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -0.744659361981 -2.87907436106 -2.8790759758 + Force two-norm initial, final = 2006.88 0.477401 + Force max component initial, final = 395.193 0.0879763 + Final line search alpha, max atom move = 0.00334856 0.000294593 + Iterations, force evaluations = 365 1437 + +Pair time (%) = 0.0645013 (62.3616) +Neigh time (%) = 0.0046317 (4.47805) +Comm time (%) = 0.0178814 (17.2882) +Outpt time (%) = 0.000117421 (0.113526) +Other time (%) = 0.0162994 (15.7587) + +Nlocal: 200 ave 204 max 194 min +Histogram: 1 0 0 0 0 1 0 0 0 2 +Nghost: 171.75 ave 173 max 170 min +Histogram: 1 0 0 1 0 0 0 0 0 2 +Neighs: 1762.75 ave 1797 max 1711 min +Histogram: 1 0 0 0 0 0 1 1 0 1 + +Total # of neighbors = 7051 +Ave neighs/atom = 8.81375 +Neighbor list builds = 78 +Dangerous builds = 0 diff --git a/examples/min/log.min.box.18Feb13.linux.1 b/examples/min/log.min.box.18Feb13.linux.1 new file mode 100644 index 000000000..a5d7d4070 --- /dev/null +++ b/examples/min/log.min.box.18Feb13.linux.1 @@ -0,0 +1,353 @@ +LAMMPS (18 Feb 2013) +# 2d Lennard-Jones melt and subsequent energy minimization + +units lj +dimension 2 +atom_style atomic + +lattice sq2 0.8442 +Lattice spacing in x,y,z = 1.53919 1.53919 1.53919 +region box block 0 20 0 20 -0.1 0.1 +create_box 1 box +Created orthogonal box = (0 0 -0.153919) to (30.7838 30.7838 0.153919) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 800 atoms +mass 1 1.0 + +velocity all create 5.0 87287 loop geom + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 +pair_modify shift yes + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve +fix 2 all enforce2d + +#dump 1 all atom 500 dump.min + +#dump 1 all image 500 image.*.jpg type type # zoom 1.6 adiam 1.5 +#dump_modify 1 pad 4 + +thermo 100 + +run 1000 +Memory usage per processor = 2.06282 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 5 -2.461717 0 2.532033 5.0190509 + 100 3.2788864 -0.74311698 0 2.5316708 15.912832 + 200 3.3041082 -0.77000277 0 2.5299752 15.602653 + 300 3.3840228 -0.84859211 0 2.5312006 15.188203 + 400 3.3916063 -0.85694601 0 2.5304208 15.383853 + 500 3.3136052 -0.77935263 0 2.5301106 15.833296 + 600 3.3888915 -0.85213741 0 2.532518 15.162759 + 700 3.2123662 -0.67642106 0 2.5319297 16.310578 + 800 3.3016847 -0.76574936 0 2.5318082 15.639067 + 900 3.463125 -0.92707601 0 2.5317201 14.770608 + 1000 3.3134849 -0.7783474 0 2.5309957 15.658702 +Loop time of 0.198071 on 1 procs for 1000 steps with 800 atoms + +Pair time (%) = 0.12724 (64.2398) +Neigh time (%) = 0.0467253 (23.5902) +Comm time (%) = 0.00525904 (2.65513) +Outpt time (%) = 0.000102282 (0.0516388) +Other time (%) = 0.018744 (9.46327) + +Nlocal: 800 ave 800 max 800 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 316 ave 316 max 316 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 7747 ave 7747 max 7747 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 7747 +Ave neighs/atom = 9.68375 +Neighbor list builds = 203 +Dangerous builds = 0 + +neigh_modify delay 0 every 1 check yes + +velocity all create 0.0 1 +thermo 50 +minimize 1.0e-6 0.001 1000 10000 +Memory usage per processor = 2.75634 Mbytes +Step Temp E_pair E_mol TotEng Press + 1000 0 -0.7783474 0 -0.7783474 12.864955 + 1050 0 -2.808351 0 -2.808351 -1.0603061 + 1100 0 -2.8586611 0 -2.8586611 -1.1879061 + 1150 0 -2.8712625 0 -2.8712625 -1.1887742 + 1200 0 -2.8785429 0 -2.8785429 -1.205366 + 1250 0 -2.8832131 0 -2.8832131 -1.1782352 + 1300 0 -2.8882533 0 -2.8882533 -1.1613481 + 1350 0 -2.8953262 0 -2.8953262 -1.19461 + 1365 0 -2.895477 0 -2.895477 -1.1948596 +Loop time of 0.277047 on 1 procs for 365 steps with 800 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -0.778347402608 -2.89547454669 -2.89547702741 + Force two-norm initial, final = 1921.37 0.684479 + Force max component initial, final = 298.456 0.229696 + Final line search alpha, max atom move = 0.00501944 0.00115295 + Iterations, force evaluations = 365 1305 + +Pair time (%) = 0.231153 (83.4348) +Neigh time (%) = 0.0189683 (6.84662) +Comm time (%) = 0.00435162 (1.57071) +Outpt time (%) = 6.58035e-05 (0.0237518) +Other time (%) = 0.0225077 (8.12414) + +Nlocal: 800 ave 800 max 800 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 319 ave 319 max 319 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 7040 ave 7040 max 7040 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 7040 +Ave neighs/atom = 8.8 +Neighbor list builds = 83 +Dangerous builds = 0 + +fix 3 all box/relax x 1.0 y 2.0 vmax 1.0e-4 nreset 100 + +thermo_style custom step temp pe pxx pyy pxy + +min_modify line quadratic +minimize 0.0 1.0e-6 10000 100000 +Memory usage per processor = 2.75634 Mbytes +Step Temp PotEng Pxx Pyy Pxy + 1365 0 -2.895477 -1.2253391 -1.16438 0.0029844696 + 1400 0 -2.9030976 -1.037803 -0.93005749 0.0031404612 + 1450 0 -2.9111551 -0.7499331 -0.56417894 0.0034000612 + 1500 0 -2.9156519 -0.43747438 -0.15725876 0.0035241132 + 1550 0 -2.9163188 -0.10113405 0.29275665 0.0032578192 + 1600 0 -2.9129142 0.25786755 0.78857369 0.0031418378 + 1650 0 -2.9052907 0.63122126 1.3305275 0.0027036138 + 1700 0 -2.8938515 0.97940259 1.9066628 0.0017474185 + 1750 0 -2.8934608 0.9929599 1.9909561 0.0022591527 + 1800 0 -2.8938899 1.0037689 2.0049399 0.0031549929 + 1850 0 -2.8950206 0.99253195 1.9899581 0.0044014083 + 1900 0 -2.8954835 0.99574288 1.9942509 0.0052643914 + 1950 0 -2.8957658 1.0003472 2.0004684 0.0058490005 + 2000 0 -2.8970438 0.97690958 1.9714991 0.0067217987 + 2050 0 -2.897073 0.99072137 1.9920898 0.0072873033 + 2100 0 -2.8972746 0.99651146 1.995402 0.0075817227 + 2150 0 -2.8975964 0.99381046 1.991681 0.007627454 + 2200 0 -2.8979803 0.99274725 1.9904104 0.007749339 + 2250 0 -2.8982086 0.99172995 1.9905936 0.0077177074 + 2300 0 -2.8983994 0.99377061 1.9899673 0.0076946648 + 2350 0 -2.8985769 0.99172845 1.9896457 0.0074117889 + 2400 0 -2.8986693 0.99578192 1.992246 0.0071806046 + 2450 0 -2.8988819 0.99128252 1.9903378 0.0069177704 + 2500 0 -2.8989812 0.99522115 1.991489 0.0068121239 + 2550 0 -2.8991564 0.99146083 1.990657 0.0065352609 + 2600 0 -2.8992555 0.99538317 1.9914926 0.0062558371 + 2650 0 -2.8994204 0.99157917 1.9907942 0.0059727799 + 2700 0 -2.8995111 0.9953798 1.9917332 0.0057516669 + 2750 0 -2.899661 0.9919244 1.9913158 0.005332134 + 2800 0 -2.8997549 0.99504761 1.9916688 0.0050046256 + 2850 0 -2.8999018 0.99193526 1.9912547 0.004492394 + 2900 0 -2.8999871 0.99565899 1.9922087 0.0040528402 + 2950 0 -2.9001422 0.99213366 1.9916425 0.0035862563 + 3000 0 -2.9002325 0.99582487 1.9924604 0.0032829497 + 3050 0 -2.9003895 0.99227644 1.9918388 0.0029100217 + 3100 0 -2.9004934 0.9954142 1.9922624 0.0026581626 + 3150 0 -2.9006459 0.99232395 1.9918443 0.0023680976 + 3200 0 -2.9007414 0.99623688 1.99297 0.0020662395 + 3250 0 -2.9009264 0.99256898 1.991983 0.0018040717 + 3300 0 -2.9009986 0.99800399 1.9945846 0.0015930444 + 3350 0 -2.9011372 0.99321268 1.9969898 0.001407703 + 3400 0 -2.9013641 0.99622318 1.9930656 0.0014563979 + 3450 0 -2.9015832 0.99282311 1.9924118 0.0014454286 + 3500 0 -2.9017596 0.99595378 1.992875 0.0016105573 + 3550 0 -2.9020182 0.99269026 1.9918179 0.0017633837 + 3600 0 -2.9022093 0.99607639 1.9930845 0.0020441612 + 3650 0 -2.9024948 0.99278561 1.9922635 0.0022606286 + 3700 0 -2.9027328 0.99606872 1.9930129 0.0026414228 + 3750 0 -2.9030541 0.99270955 1.9922055 0.0030676238 + 3800 0 -2.9033283 0.99509621 1.9917886 0.0034492628 + 3850 0 -2.9036436 0.99265445 1.9918333 0.0039194462 + 3900 0 -2.9039245 0.99611739 1.9930579 0.0043794142 + 3950 0 -2.9043033 0.99262403 1.9918954 0.0048733419 + 4000 0 -2.9046124 0.99585905 1.9928584 0.0054448584 + 4050 0 -2.9050077 0.99265871 1.9918589 0.0059527585 + 4100 0 -2.9053408 0.99596017 1.992967 0.0066819293 + 4150 0 -2.9057612 0.99271888 1.9920143 0.0074538661 + 4200 0 -2.9061208 0.99585342 1.9928494 0.0083030126 + 4250 0 -2.9065583 0.99276056 1.9921715 0.0091760837 + 4300 0 -2.9069587 0.99569608 1.9928109 0.010563215 + 4350 0 -2.9074386 0.99294112 1.9923317 0.012242263 + 4400 0 -2.9079159 0.99617793 1.9929836 0.014425511 + 4450 0 -2.9084828 0.99335369 1.9912818 0.017137841 + 4500 0 -2.9088005 0.99954722 1.9956616 0.019873686 + 4550 0 -2.9092238 0.99844962 1.9944461 0.022380697 + 4600 0 -2.9096299 0.99300644 1.9925264 0.024687168 + 4650 0 -2.9100061 0.99370577 1.9934207 0.027508267 + 4700 0 -2.9104263 0.99565636 1.9926298 0.030664353 + 4750 0 -2.9109614 0.99284169 1.9919846 0.034334378 + 4800 0 -2.9114155 0.9960171 1.9931707 0.038040635 + 4850 0 -2.9119649 0.99287594 1.9919796 0.041618415 + 4900 0 -2.9125125 0.99631202 1.9935981 0.046177605 + 4950 0 -2.9134822 0.99545012 1.9963436 0.055551769 + 5000 0 -2.9138087 1.0016464 1.9978697 0.059129043 + 5050 0 -2.9138895 1.0005328 2.0066685 0.060919794 + 5100 0 -2.9144557 0.99415884 1.9925195 0.062934069 + 5150 0 -2.9143897 0.99900082 2.0070401 0.06446803 + 5200 0 -2.9150165 0.99737915 1.9943189 0.066857536 + 5250 0 -2.9154332 0.9999712 2.0021875 0.069632138 + 5300 0 -2.9157558 0.99795158 1.9974044 0.070422281 + 5350 0 -2.9158439 1.0016699 2.0035502 0.071049397 + 5400 0 -2.9164666 0.99255654 1.9908929 0.071776886 + 5450 0 -2.9168846 1.0018915 1.9938812 0.072677356 + 5500 0 -2.9173241 0.99707078 1.9957969 0.072868177 + 5550 0 -2.9179842 0.99391224 1.9978813 0.073182143 + 5600 0 -2.9184699 0.99532518 1.9933732 0.073208315 + 5650 0 -2.9188477 1.0063118 2.0052442 0.073258803 + 5700 0 -2.919468 1.0026929 2.0041254 0.073010391 + 5750 0 -2.9202844 1.0035994 2.0008607 0.072352512 + 5800 0 -2.9204309 1.0072764 2.008335 0.072056645 + 5850 0 -2.9213742 0.99720824 1.9925634 0.071173036 + 5900 0 -2.9216129 1.0000335 2.001122 0.070609448 + 5950 0 -2.9223916 1.0003501 2.0032975 0.069559273 + 6000 0 -2.9227892 1.0043807 2.0050332 0.069077943 + 6050 0 -2.9233982 1.004802 2.0050324 0.068450588 + 6100 0 -2.9237721 1.0066363 2.0070477 0.06823504 + 6150 0 -2.9245074 1.0063392 2.0068761 0.068112243 + 6200 0 -2.9258589 0.99455185 1.9953413 0.06865518 + 6250 0 -2.9261201 1.0042987 2.0031819 0.069636648 + 6300 0 -2.9270045 0.99564956 1.9901358 0.071020033 + 6350 0 -2.9270282 1.007771 2.0049483 0.072360652 + 6400 0 -2.9279953 0.99228232 1.9927028 0.074781454 + 6450 0 -2.9280616 1.0017566 2.0022453 0.076142216 + 6500 0 -2.9288249 0.99408967 1.9888019 0.078305191 + 6550 0 -2.9286973 1.0065411 2.0049519 0.079618619 + 6600 0 -2.9291183 0.99372953 1.9985414 0.080448942 + 6650 0 -2.9292204 1.0023178 2.0050015 0.081907164 + 6700 0 -2.9301292 0.99992006 2.0016415 0.085917352 + 6750 0 -2.9302372 1.00613 2.004525 0.086946884 + 6800 0 -2.9305702 1.0074557 1.9965127 0.087976601 + 6850 0 -2.9313326 1.0050252 2.0080944 0.092584504 + 6900 0 -2.9317498 1.0087999 1.9958456 0.094058095 + 6950 0 -2.9318279 0.99688134 2.002508 0.094400121 + 7000 0 -2.9318978 1.0034321 2.0052797 0.095451664 + 7050 0 -2.9322652 0.99758568 2.0037109 0.097238969 + 7100 0 -2.9327121 0.99815697 1.9914701 0.098802948 + 7150 0 -2.9327437 1.0038622 2.0011895 0.10050304 + 7200 0 -2.9329063 1.004612 2.0032044 0.10185804 + 7250 0 -2.9335997 0.98168701 1.9864884 0.10300105 + 7300 0 -2.9336515 0.99279141 1.992742 0.10470943 + 7350 0 -2.9337138 1.003092 2.000106 0.10653676 + 7400 0 -2.9340414 1.0023845 1.9946755 0.10808147 + 7450 0 -2.9342536 0.99920061 1.9983417 0.10966697 + 7500 0 -2.9344657 0.99656006 2.002306 0.11134193 + 7550 0 -2.9346812 1.0009774 2.0059445 0.11345836 + 7600 0 -2.9352073 0.99664019 2.0028997 0.116237 + 7650 0 -2.9355092 1.0067299 2.0052137 0.11889963 + 7700 0 -2.9359369 1.000096 2.0038144 0.12089102 + 7750 0 -2.936237 1.0071591 2.0077241 0.12334687 + 7800 0 -2.9367687 1.0047286 2.0037322 0.12562793 + 7850 0 -2.9372513 0.99839299 2.0008738 0.1271966 + 7900 0 -2.93781 1.0013489 1.9924309 0.12900725 + 7950 0 -2.9382206 0.99271028 1.9910513 0.12995672 + 8000 0 -2.9385111 0.99261038 1.9917151 0.13094744 + 8050 0 -2.9388605 0.99256847 1.9933576 0.13194246 + 8100 0 -2.9391752 0.99421545 1.9941225 0.13291935 + 8150 0 -2.9394092 0.9997332 1.9965286 0.13397127 + 8200 0 -2.939821 0.99876146 1.9939496 0.13501447 + 8250 0 -2.9403015 0.99313692 1.9903144 0.13588404 + 8300 0 -2.9406524 0.99504174 1.9916891 0.13709102 + 8350 0 -2.9411077 0.99272049 1.9917049 0.13823709 + 8400 0 -2.9414976 0.99650126 1.9935111 0.13948558 + 8450 0 -2.9419844 0.9928859 1.9921827 0.14058516 + 8500 0 -2.9424055 0.9957698 1.9928898 0.14199174 + 8550 0 -2.9428963 0.99297812 1.9922564 0.14329168 + 8600 0 -2.9431968 0.99693087 1.9947462 0.14458722 + 8650 0 -2.9435631 0.99940154 1.9944064 0.14582129 + 8700 0 -2.9441466 0.99396641 1.9935763 0.14733962 + 8750 0 -2.9449093 0.99592155 1.9932061 0.15025209 + 8800 0 -2.9461707 0.99237436 1.9925136 0.15595847 + 8850 0 -2.9462853 1.000815 2.007233 0.15828028 + 8900 0 -2.9469511 1.0000829 1.9986375 0.16055827 + 8950 0 -2.9473161 1.0004185 1.9954916 0.16178098 + 9000 0 -2.9476848 1.0002902 1.9955333 0.16283909 + 9050 0 -2.9476782 1.0024581 2.0035957 0.16324604 + 9100 0 -2.9477989 1.0030916 2.0059473 0.16365445 + 9150 0 -2.9482536 0.99281175 1.9946546 0.16370039 + 9200 0 -2.9481416 1.00865 2.0073808 0.16435272 + 9250 0 -2.9486901 0.99494204 1.9953024 0.16410446 + 9300 0 -2.9486493 0.99953893 2.0056513 0.16419403 + 9350 0 -2.949079 1.003429 1.997895 0.16444925 + 9400 0 -2.9491509 1.0064853 2.0082985 0.16432267 + 9450 0 -2.9494699 1.0048863 2.001313 0.16433478 + 9500 0 -2.9496103 1.0059455 2.0060809 0.16420418 + 9550 0 -2.9499432 1.0037986 1.9989587 0.16406824 + 9600 0 -2.9501927 1.0010447 2.0005638 0.16375939 + 9650 0 -2.9511285 0.98322543 1.9801177 0.16290463 + 9700 0 -2.9506509 1.0102419 2.0082163 0.16328052 + 9750 0 -2.9511779 0.99511265 1.9950262 0.16251764 + 9800 0 -2.9512164 0.99608392 2.0052439 0.16186521 + 9850 0 -2.9517206 0.99656506 1.9966162 0.16144425 + 9900 0 -2.9519451 1.0066635 2.0043954 0.16101155 + 9950 0 -2.9520952 1.0051178 2.0087197 0.16058558 + 10000 0 -2.9531155 1.0041379 2.0031534 0.15982682 + 10050 0 -2.9537418 0.99448829 1.9904993 0.15928106 + 10100 0 -2.9540875 1.0000256 1.9948928 0.1590648 + 10150 0 -2.9545724 0.99595476 1.9920689 0.15859113 + 10200 0 -2.9550866 0.9945366 1.9940695 0.15788443 + 10250 0 -2.955721 0.99319075 1.9905041 0.15710363 + 10300 0 -2.9560458 0.99598109 1.9939645 0.15650198 + 10350 0 -2.9565093 0.99480453 1.9979782 0.15542386 + 10400 0 -2.9570486 0.99396171 1.9942613 0.15473357 + 10450 0 -2.9576457 0.99301571 1.9922208 0.1541236 + 10500 0 -2.9583596 0.9956042 1.992646 0.15365553 + 10550 0 -2.9591414 0.99318206 1.9923162 0.15326877 + 10600 0 -2.959942 0.99596727 1.9933176 0.15282597 + 10650 0 -2.9609186 0.99353471 1.9930306 0.1521666 + 10700 0 -2.9620307 0.99594782 1.9932886 0.1508232 + 10750 0 -2.9637166 0.99482397 1.9947588 0.14649906 + 10800 0 -2.9662462 0.99407822 1.9953083 0.13351206 + 10850 0 -2.9665593 1.0027673 1.9995492 0.13140588 + 10900 0 -2.9667709 1.0023406 2.0013835 0.12981724 + 10950 0 -2.9670159 1.0033354 2.0040861 0.12797651 + 11000 0 -2.9672441 1.0037572 2.004755 0.12647524 + 11050 0 -2.967593 0.99874092 1.9995822 0.12495147 + 11100 0 -2.9681165 0.99125559 1.9863869 0.1236617 + 11150 0 -2.9679478 1.0024409 2.0014347 0.12298067 + 11200 0 -2.968096 1.0083556 2.0040025 0.12211851 + 11250 0 -2.96854 0.99060368 1.9933029 0.12097655 + 11300 0 -2.968643 0.99899132 2.0034915 0.11986456 + 11350 0 -2.9687697 1.0018133 2.0075949 0.11899469 + 11365 0 -2.9688638 1.0116402 2.005578 0.11895715 +Loop time of 2.59322 on 1 procs for 10000 steps with 800 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2.89547702741 -2.96928950062 -2.96886378746 + Force two-norm initial, final = 3665.97 11.745 + Force max component initial, final = 2998.7 10.1406 + Final line search alpha, max atom move = 6.36291e-05 0.00064524 + Iterations, force evaluations = 10000 10063 + +Pair time (%) = 1.93249 (74.5208) +Neigh time (%) = 0.00828385 (0.319442) +Comm time (%) = 0.0284746 (1.09804) +Outpt time (%) = 0.00297451 (0.114703) +Other time (%) = 0.621 (23.947) + +Nlocal: 800 ave 800 max 800 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 330 ave 330 max 330 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 7336 ave 7336 max 7336 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 7336 +Ave neighs/atom = 9.17 +Neighbor list builds = 36 +Dangerous builds = 0 diff --git a/examples/min/log.min.box.18Feb13.linux.4 b/examples/min/log.min.box.18Feb13.linux.4 new file mode 100644 index 000000000..7a54d0392 --- /dev/null +++ b/examples/min/log.min.box.18Feb13.linux.4 @@ -0,0 +1,353 @@ +LAMMPS (18 Feb 2013) +# 2d Lennard-Jones melt and subsequent energy minimization + +units lj +dimension 2 +atom_style atomic + +lattice sq2 0.8442 +Lattice spacing in x,y,z = 1.53919 1.53919 1.53919 +region box block 0 20 0 20 -0.1 0.1 +create_box 1 box +Created orthogonal box = (0 0 -0.153919) to (30.7838 30.7838 0.153919) + 2 by 2 by 1 MPI processor grid +create_atoms 1 box +Created 800 atoms +mass 1 1.0 + +velocity all create 5.0 87287 loop geom + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 +pair_modify shift yes + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve +fix 2 all enforce2d + +#dump 1 all atom 500 dump.min + +#dump 1 all image 500 image.*.jpg type type # zoom 1.6 adiam 1.5 +#dump_modify 1 pad 4 + +thermo 100 + +run 1000 +Memory usage per processor = 2.06116 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 5 -2.461717 0 2.532033 5.0190509 + 100 3.2788864 -0.74311698 0 2.5316708 15.912832 + 200 3.3041082 -0.77000277 0 2.5299752 15.602653 + 300 3.3840228 -0.84859211 0 2.5312006 15.188203 + 400 3.3916063 -0.85694601 0 2.5304208 15.383853 + 500 3.3136052 -0.77935264 0 2.5301106 15.833296 + 600 3.3888915 -0.85213742 0 2.532518 15.162759 + 700 3.2123632 -0.67641807 0 2.5319297 16.310592 + 800 3.3016497 -0.76571656 0 2.531806 15.639198 + 900 3.4621454 -0.9260857 0 2.531732 14.772965 + 1000 3.2803075 -0.74465936 0 2.5315477 15.835597 +Loop time of 0.0670121 on 4 procs for 1000 steps with 800 atoms + +Pair time (%) = 0.0326686 (48.7503) +Neigh time (%) = 0.0121983 (18.2032) +Comm time (%) = 0.0145113 (21.6547) +Outpt time (%) = 0.000176668 (0.263636) +Other time (%) = 0.0074572 (11.1281) + +Nlocal: 200 ave 202 max 198 min +Histogram: 1 0 1 0 0 0 0 1 0 1 +Nghost: 170.25 ave 176 max 167 min +Histogram: 1 0 2 0 0 0 0 0 0 1 +Neighs: 1936.75 ave 1963 max 1896 min +Histogram: 1 0 0 0 0 1 0 0 1 1 + +Total # of neighbors = 7747 +Ave neighs/atom = 9.68375 +Neighbor list builds = 203 +Dangerous builds = 0 + +neigh_modify delay 0 every 1 check yes + +velocity all create 0.0 1 +thermo 50 +minimize 1.0e-6 0.001 1000 10000 +Memory usage per processor = 2.75239 Mbytes +Step Temp E_pair E_mol TotEng Press + 1000 0 -0.74465936 0 -0.74465936 13.069823 + 1050 0 -2.8198371 0 -2.8198371 -1.1103791 + 1100 0 -2.8554989 0 -2.8554989 -1.1086189 + 1150 0 -2.8646695 0 -2.8646695 -1.0612352 + 1200 0 -2.8688213 0 -2.8688213 -1.0735655 + 1250 0 -2.8764988 0 -2.8764988 -1.0709208 + 1300 0 -2.8776606 0 -2.8776606 -1.0836353 + 1350 0 -2.8789379 0 -2.8789379 -1.0942716 + 1365 0 -2.879076 0 -2.879076 -1.096544 +Loop time of 0.102816 on 4 procs for 365 steps with 800 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -0.744659361981 -2.87907436106 -2.8790759758 + Force two-norm initial, final = 2006.88 0.477401 + Force max component initial, final = 395.193 0.0879763 + Final line search alpha, max atom move = 0.00334856 0.000294593 + Iterations, force evaluations = 365 1437 + +Pair time (%) = 0.06445 (62.685) +Neigh time (%) = 0.00459725 (4.47135) +Comm time (%) = 0.0176167 (17.1343) +Outpt time (%) = 0.0001086 (0.105626) +Other time (%) = 0.0160431 (15.6037) + +Nlocal: 200 ave 204 max 194 min +Histogram: 1 0 0 0 0 1 0 0 0 2 +Nghost: 171.75 ave 173 max 170 min +Histogram: 1 0 0 1 0 0 0 0 0 2 +Neighs: 1762.75 ave 1797 max 1711 min +Histogram: 1 0 0 0 0 0 1 1 0 1 + +Total # of neighbors = 7051 +Ave neighs/atom = 8.81375 +Neighbor list builds = 78 +Dangerous builds = 0 + +fix 3 all box/relax x 1.0 y 2.0 vmax 1.0e-4 nreset 100 + +thermo_style custom step temp pe pxx pyy pxy + +min_modify line quadratic +minimize 0.0 1.0e-6 10000 100000 +Memory usage per processor = 2.75239 Mbytes +Step Temp PotEng Pxx Pyy Pxy + 1365 0 -2.879076 -1.0493949 -1.1436932 0.037565201 + 1400 0 -2.8859021 -0.86433583 -0.91383427 0.038857701 + 1450 0 -2.8929425 -0.58254768 -0.55566103 0.040538566 + 1500 0 -2.8966088 -0.28118754 -0.15988163 0.042020855 + 1550 0 -2.8967125 0.036820191 0.27480302 0.04324269 + 1600 0 -2.8931249 0.36718787 0.74943653 0.044424741 + 1650 0 -2.8858731 0.69688815 1.2623711 0.044835267 + 1700 0 -2.8755822 0.98073679 1.7977638 0.043907813 + 1750 0 -2.8722618 0.99796906 1.9978937 0.040932086 + 1800 0 -2.8731203 0.9972851 1.9960832 0.039723601 + 1850 0 -2.8733692 1.0063823 2.0084146 0.038402341 + 1900 0 -2.8747209 0.98521911 1.9798435 0.03629572 + 1950 0 -2.874625 1.0055823 2.0075042 0.034193545 + 2000 0 -2.8752902 0.99350208 1.9911933 0.03326557 + 2050 0 -2.8752769 1.0018946 2.0024682 0.03231859 + 2100 0 -2.8758319 0.99169935 1.9887983 0.031437471 + 2150 0 -2.8761892 0.99301192 1.9906401 0.029831022 + 2200 0 -2.8765018 0.99825416 1.9982587 0.027754052 + 2250 0 -2.8768461 0.99326761 1.9910275 0.027115046 + 2300 0 -2.8767423 1.0035487 2.0046857 0.026126393 + 2350 0 -2.8770655 0.99795811 1.9973107 0.025614851 + 2400 0 -2.877445 0.99163396 1.9870033 0.025156704 + 2450 0 -2.8774865 0.99148327 1.9905808 0.024719242 + 2500 0 -2.8775546 0.9950178 1.9915017 0.024486868 + 2550 0 -2.877691 0.9916018 1.9905624 0.02421693 + 2600 0 -2.8777627 0.99470414 1.9910618 0.023930399 + 2650 0 -2.8778782 0.99170595 1.9907118 0.023475253 + 2700 0 -2.877945 0.99480447 1.9913566 0.023271004 + 2750 0 -2.8780803 0.99164504 1.9902596 0.023000125 + 2800 0 -2.8781378 0.99501379 1.9915144 0.022773904 + 2850 0 -2.8782474 0.99219164 1.9915607 0.022481218 + 2900 0 -2.8783151 0.99550644 1.9921431 0.022359954 + 2950 0 -2.8784484 0.99224048 1.9913612 0.022193155 + 3000 0 -2.8785175 0.99532849 1.9920577 0.021941569 + 3050 0 -2.8786568 0.99222235 1.9910476 0.021737518 + 3100 0 -2.8787309 0.99525548 1.9920127 0.021688272 + 3150 0 -2.8788689 0.99228052 1.9913905 0.021446146 + 3200 0 -2.8789303 0.99616583 1.992901 0.021394358 + 3250 0 -2.8790946 0.99232091 1.9915574 0.02118161 + 3300 0 -2.8791847 0.99541221 1.9921056 0.021194771 + 3350 0 -2.8793341 0.9922686 1.9915267 0.021013055 + 3400 0 -2.8794452 0.99516725 1.9917199 0.021036976 + 3450 0 -2.8795969 0.99227386 1.9913259 0.021052828 + 3500 0 -2.8797075 0.99538375 1.9920724 0.02124209 + 3550 0 -2.8798796 0.99230271 1.9914458 0.021226686 + 3600 0 -2.8800015 0.99546439 1.9922124 0.02149345 + 3650 0 -2.880188 0.99227706 1.9913914 0.021617113 + 3700 0 -2.880312 0.99546322 1.9922772 0.021954501 + 3750 0 -2.8805126 0.99224941 1.991302 0.02213367 + 3800 0 -2.8806831 0.99459806 1.9906732 0.022675671 + 3850 0 -2.8808636 0.9921438 1.9909899 0.022992462 + 3900 0 -2.8810051 0.99533223 1.9921709 0.023485422 + 3950 0 -2.881225 0.99232174 1.9914377 0.023944603 + 4000 0 -2.8813892 0.99554805 1.992182 0.024545033 + 4050 0 -2.8816257 0.99218933 1.9910408 0.025105298 + 4100 0 -2.8817867 0.99546861 1.9923568 0.025863634 + 4150 0 -2.8820302 0.99242518 1.9914814 0.026365444 + 4200 0 -2.8822192 0.99526027 1.9919315 0.027062527 + 4250 0 -2.8824692 0.99223247 1.9913085 0.027610787 + 4300 0 -2.8826625 0.99537467 1.9921185 0.028217161 + 4350 0 -2.882922 0.99239179 1.9914342 0.028679998 + 4400 0 -2.8831241 0.99556357 1.9922663 0.029235596 + 4450 0 -2.8833989 0.9921938 1.9912448 0.029596184 + 4500 0 -2.8836067 0.99557381 1.9922188 0.030181 + 4550 0 -2.8838874 0.99214405 1.9912047 0.030371361 + 4600 0 -2.8840891 0.99568228 1.9925689 0.030873328 + 4650 0 -2.8843766 0.99222214 1.991537 0.031107839 + 4700 0 -2.8846039 0.99540851 1.9920535 0.031397701 + 4750 0 -2.8849039 0.99221886 1.9907361 0.031483457 + 4800 0 -2.8851163 0.99551704 1.9923517 0.031579764 + 4850 0 -2.8854144 0.99225442 1.9913169 0.031526446 + 4900 0 -2.8856452 0.99550052 1.9922005 0.031417289 + 4950 0 -2.8859485 0.99210587 1.9910919 0.03118115 + 5000 0 -2.8861801 0.99535546 1.9921671 0.030985542 + 5050 0 -2.8864881 0.99209875 1.9911885 0.030438838 + 5100 0 -2.8867336 0.99520939 1.9919538 0.029911151 + 5150 0 -2.8870413 0.99225176 1.9913023 0.029087623 + 5200 0 -2.8873039 0.99488953 1.9914722 0.0283991 + 5250 0 -2.8876062 0.99228521 1.991158 0.027574033 + 5300 0 -2.8878541 0.99556088 1.9922986 0.026813081 + 5350 0 -2.8881769 0.99220208 1.9912481 0.025847812 + 5400 0 -2.8884304 0.99556208 1.9922152 0.02492658 + 5450 0 -2.8887574 0.99219343 1.9912168 0.023790678 + 5500 0 -2.8890085 0.99566139 1.9925529 0.022691755 + 5550 0 -2.8893435 0.99223125 1.9912108 0.021332027 + 5600 0 -2.8895985 0.99555806 1.9925205 0.019969308 + 5650 0 -2.8899325 0.99238332 1.9915515 0.018334611 + 5700 0 -2.8902024 0.9950743 1.9920344 0.016688965 + 5750 0 -2.8905116 0.99266165 1.9920244 0.014675128 + 5800 0 -2.8907908 0.99538343 1.9922424 0.012898355 + 5850 0 -2.8911238 0.99274659 1.9916141 0.010718854 + 5900 0 -2.891395 0.99586743 1.992946 0.0084079793 + 5950 0 -2.8917377 0.99323184 1.9923269 0.0058847015 + 6000 0 -2.8920318 0.99618703 1.9931886 0.0031743443 + 6050 0 -2.8924173 0.99312644 1.9919607 0.00036370652 + 6100 0 -2.8927403 0.99609392 1.9932028 -0.0023282997 + 6150 0 -2.8931582 0.99334969 1.9924865 -0.0052253296 + 6200 0 -2.8931737 1.0044374 2.0036405 -0.0073374891 + 6250 0 -2.8933601 1.0053494 2.0084308 -0.0095543493 + 6300 0 -2.8937021 1.0040228 2.0072436 -0.011528379 + 6350 0 -2.8941162 1.0040963 2.0067291 -0.014066056 + 6400 0 -2.8946376 1.0056964 2.0065238 -0.016998255 + 6450 0 -2.8952383 1.002655 2.0052962 -0.019179448 + 6500 0 -2.8957747 1.0053824 2.0058467 -0.020794074 + 6550 0 -2.8963468 1.0031095 2.0056915 -0.021771701 + 6600 0 -2.8968938 1.0056478 2.0062435 -0.021988194 + 6650 0 -2.8976105 1.0027738 2.0056577 -0.022097734 + 6700 0 -2.8985813 1.0049044 2.0041091 -0.022978826 + 6750 0 -2.8993763 1.0013212 2.0046643 -0.024685401 + 6800 0 -2.8999352 0.99348555 1.9941849 -0.024745246 + 6850 0 -2.9002761 0.99611648 1.9915352 -0.024953484 + 6900 0 -2.9002655 1.0044443 2.0034446 -0.025004427 + 6950 0 -2.9006942 1.0038737 2.0062629 -0.024954287 + 7000 0 -2.9012609 1.0022744 2.0036566 -0.024819334 + 7050 0 -2.9016604 1.0051803 2.0055167 -0.024458964 + 7100 0 -2.9021771 1.0033287 2.0059127 -0.024041683 + 7150 0 -2.9026446 1.0051909 2.0057434 -0.023513487 + 7200 0 -2.9030997 1.003201 2.0057931 -0.022955905 + 7250 0 -2.9035001 1.0053534 2.006177 -0.022222879 + 7300 0 -2.9039398 1.003141 2.0056512 -0.021526869 + 7350 0 -2.9043194 1.0053552 2.0062897 -0.020600969 + 7400 0 -2.9047554 1.0029275 2.0053735 -0.019798089 + 7450 0 -2.9051394 1.0050723 2.0057785 -0.018810517 + 7500 0 -2.9055639 1.0030839 2.0056435 -0.018085221 + 7550 0 -2.9059506 1.00542 2.006424 -0.01743443 + 7600 0 -2.906389 1.0034617 2.0060075 -0.017038562 + 7650 0 -2.9068088 1.0052048 2.0059319 -0.01659861 + 7700 0 -2.907256 1.0032841 2.0057462 -0.016390423 + 7750 0 -2.9076758 1.0050008 2.0056173 -0.01606256 + 7800 0 -2.9081063 1.0033321 2.0058403 -0.016036071 + 7850 0 -2.9085325 1.0050458 2.0057159 -0.015738035 + 7900 0 -2.9089602 1.0033725 2.0057939 -0.015561818 + 7950 0 -2.9093746 1.00496 2.0055106 -0.015498031 + 8000 0 -2.9097997 1.0034291 2.0058947 -0.015471401 + 8050 0 -2.9102208 1.0049791 2.0055274 -0.015258479 + 8100 0 -2.9106489 1.0035304 2.0060557 -0.015178684 + 8150 0 -2.9110829 1.0052492 2.0060114 -0.014964657 + 8200 0 -2.9115393 1.0037164 2.006322 -0.014718896 + 8250 0 -2.9120088 1.0051472 2.0058765 -0.014430597 + 8300 0 -2.912515 1.0035172 2.0062174 -0.014197457 + 8350 0 -2.9130749 1.0054557 2.0059921 -0.013814584 + 8400 0 -2.9137199 1.0035594 2.0063641 -0.013128137 + 8450 0 -2.914514 1.0053008 2.0055891 -0.012076819 + 8500 0 -2.9153923 1.0020887 2.0048249 -0.010873863 + 8550 0 -2.9161681 1.005124 2.0041437 -0.009983199 + 8600 0 -2.9166232 1.0035103 2.0031583 -0.0098656588 + 8650 0 -2.9168935 1.0017735 2.0032739 -0.010137246 + 8700 0 -2.9176075 0.99350983 1.9942491 -0.010568888 + 8750 0 -2.9176655 1.0037509 2.0042507 -0.010929755 + 8800 0 -2.9180335 1.0034837 2.0006008 -0.011388 + 8850 0 -2.9184726 0.99722599 1.9972524 -0.012308771 + 8900 0 -2.9185896 1.0070137 2.0062244 -0.012981266 + 8950 0 -2.9189395 0.99775846 2.0046927 -0.013843916 + 9000 0 -2.9194348 0.99994718 1.9961545 -0.01430817 + 9050 0 -2.9199623 0.99913876 1.9945451 -0.015066366 + 9100 0 -2.9200915 1.0053667 2.0015458 -0.015628169 + 9150 0 -2.9203602 1.0029844 1.9981877 -0.015943776 + 9200 0 -2.9204472 1.007234 2.0012475 -0.01621898 + 9250 0 -2.9207559 1.0000323 1.9994854 -0.01673357 + 9300 0 -2.9208476 1.0070892 2.004772 -0.016969206 + 9350 0 -2.9212065 0.9954353 2.002531 -0.017293607 + 9400 0 -2.9213536 1.011464 1.9987715 -0.016468707 + 9450 0 -2.9216568 1.0004584 1.992812 -0.016331783 + 9500 0 -2.9215087 1.0030182 2.006723 -0.016328481 + 9550 0 -2.9218914 1.0097858 1.9978241 -0.01513886 + 9600 0 -2.9221223 1.0064187 1.9937476 -0.014411434 + 9650 0 -2.9224212 1.0060439 1.9885122 -0.013032442 + 9700 0 -2.9220952 1.00799 2.0115738 -0.012619136 + 9750 0 -2.9226088 0.99323702 1.9948387 -0.011548183 + 9800 0 -2.9225553 0.99626951 2.0047326 -0.010162452 + 9850 0 -2.9227332 1.006235 2.0036748 -0.0075392887 + 9900 0 -2.9232122 0.98911031 1.9917417 -0.0055326528 + 9950 0 -2.9231491 0.99681615 1.9994126 -0.0037310254 + 10000 0 -2.9235123 0.9884299 1.9875481 -0.0021912307 + 10050 0 -2.9237223 0.9999364 1.9825867 0.00099300384 + 10100 0 -2.9235973 0.99000996 1.9970993 0.0021504958 + 10150 0 -2.9233485 1.0077913 2.0121611 0.004525478 + 10200 0 -2.9236768 1.0032927 2.0035362 0.007071254 + 10250 0 -2.9238478 1.0002834 2.003131 0.0096263035 + 10300 0 -2.9240364 0.99131539 2.0026965 0.011952105 + 10350 0 -2.9242833 0.99641849 1.9947521 0.014575055 + 10400 0 -2.9244439 0.99508819 1.9965681 0.018000688 + 10450 0 -2.9243187 1.0124534 2.0090192 0.021804357 + 10500 0 -2.9246558 0.99263574 2.0030149 0.023531827 + 10550 0 -2.9250009 0.99916756 1.9950546 0.027624091 + 10600 0 -2.9248637 1.0079577 2.0069131 0.02964918 + 10650 0 -2.9253535 1.0010931 1.994458 0.032931815 + 10700 0 -2.925576 0.99564043 1.9973125 0.03610588 + 10750 0 -2.9255597 1.0108614 2.0075111 0.0396819 + 10800 0 -2.9261759 0.9865698 1.9969888 0.0427848 + 10850 0 -2.9265088 0.99539121 1.9933442 0.046588103 + 10900 0 -2.9270268 0.9946174 1.9930678 0.052105624 + 10950 0 -2.9270626 1.0042522 2.0070013 0.055801296 + 11000 0 -2.9274337 1.0073265 2.0057225 0.059701269 + 11050 0 -2.927977 0.99674096 1.9951088 0.062406122 + 11100 0 -2.9280496 1.0088979 2.0105292 0.066470787 + 11150 0 -2.928782 0.99018003 1.990749 0.068640734 + 11200 0 -2.9290447 0.99949136 2.0055469 0.073700453 + 11250 0 -2.9297585 1.0015608 1.9941199 0.078090219 + 11300 0 -2.929934 1.0057572 2.0034521 0.080757029 + 11350 0 -2.9305123 0.99951982 1.9941245 0.083214206 + 11365 0 -2.9302543 1.0058576 2.0105109 0.083648804 +Loop time of 1.04051 on 4 procs for 10000 steps with 800 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2.8790759758 -2.93081588364 -2.93025426371 + Force two-norm initial, final = 3556.23 12.2587 + Force max component initial, final = 2979.1 9.18102 + Final line search alpha, max atom move = 2.99243e-05 0.000274736 + Iterations, force evaluations = 10000 10062 + +Pair time (%) = 0.499169 (47.9735) +Neigh time (%) = 0.00172853 (0.166124) +Comm time (%) = 0.124863 (12.0002) +Outpt time (%) = 0.00372344 (0.357848) +Other time (%) = 0.411025 (39.5023) + +Nlocal: 200 ave 205 max 194 min +Histogram: 1 0 0 0 0 1 1 0 0 1 +Nghost: 178 ave 181 max 173 min +Histogram: 1 0 0 0 0 1 0 0 0 2 +Neighs: 1857.25 ave 1884 max 1824 min +Histogram: 1 0 0 1 0 0 0 0 1 1 + +Total # of neighbors = 7429 +Ave neighs/atom = 9.28625 +Neighbor list builds = 29 +Dangerous builds = 0 diff --git a/examples/msst/log.msst.18Feb13.linux.1 b/examples/msst/log.msst.18Feb13.linux.1 new file mode 100644 index 000000000..43040fbdb --- /dev/null +++ b/examples/msst/log.msst.18Feb13.linux.1 @@ -0,0 +1,135 @@ +LAMMPS (18 Feb 2013) +# LJ test of msst shock dynamics + +# Energy in eV, time in ps, distance in angstroms. +units metal +boundary p p p + +atom_style atomic +timestep 1e-03 + +lattice fcc 5.3589 +Lattice spacing in x,y,z = 5.3589 5.3589 5.3589 + +## Specify the box as a given number of unit cells. +region box1 block 0 18 0 18 0 18 units lattice + +## Instantiate the system. +create_box 1 box1 +Created orthogonal box = (0 0 0) to (96.4602 96.4602 96.4602) + 1 by 1 by 1 MPI processor grid +create_atoms 1 region box1 +Created 23328 atoms + +mass 1 40.00 + +# Initial velocities correspond to around 300K. +velocity all create 600.0 9999 + +pair_style lj/cut 10 +pair_coeff 1 1 0.01032 3.405 + +timestep 2e-3 + +# Equilibrate the system +fix 2 all nve +thermo 10 + +run 100 +Memory usage per processor = 17.232 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 600 -1943.9014 0 -134.75058 992.06384 + 10 586.44651 -1917.3971 0 -149.11346 1306.17 + 20 539.94305 -1778.786 0 -150.72199 2492.7873 + 30 449.49509 -1506.4706 0 -151.12989 4667.6248 + 40 331.86049 -1151.7344 0 -151.09164 7379.764 + 50 258.27083 -929.8024 0 -151.05092 9103.558 + 60 256.1869 -923.58742 0 -151.1195 9252.9158 + 70 281.76061 -1000.7367 0 -151.1576 8739.2518 + 80 300.28534 -1056.589 0 -151.15321 8324.8812 + 90 305.83368 -1073.3097 0 -151.14426 8175.2478 + 100 304.06857 -1067.9843 0 -151.14112 8191.234 +Loop time of 3.41779 on 1 procs for 100 steps with 23328 atoms + +Pair time (%) = 3.27187 (95.7305) +Neigh time (%) = 0.0658 (1.92522) +Comm time (%) = 0.0221024 (0.646685) +Outpt time (%) = 0.000823975 (0.0241084) +Other time (%) = 0.0571954 (1.67346) + +Nlocal: 23328 ave 23328 max 23328 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 22235 ave 22235 max 22235 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 2.18372e+06 ave 2.18372e+06 max 2.18372e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 2183715 +Ave neighs/atom = 93.6092 +Neighbor list builds = 1 +Dangerous builds = 0 +unfix 2 + +# MSST fix +fix msst all msst z 28.0 q 200 mu 3e2 tscale 0.01 +MSST parameters: + Shock in z direction + Cell mass-like parameter qmass (units of mass^2/length^4) = 2.00000e+02 + Shock velocity = 2.80000e+01 + Artificial viscosity (units of mass/length/time) = 3.00000e+02 + Initial pressure calculated on first step + Initial volume calculated on first step + Initial energy calculated on first step + +# this is needed to make etotal equal the MSST conserved quantity +fix_modify msst energy yes + +variable dhug equal f_msst[1] +variable dray equal f_msst[2] +variable lgr_vel equal f_msst[3] +variable lgr_pos equal f_msst[4] + +thermo_style custom step temp ke pe lx ly lz pxx pyy pzz etotal v_dhug v_dray v_lgr_vel v_lgr_pos f_msst + +#dump id all atom 50 dump.msst + +#dump 1 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 1 pad 3 + +run 100 +Fix MSST v0 = 8.97521e+05 +Fix MSST p0 = 8.10679e+03 +Fix MSST e0 = to be -1.51141e+02 +Fix MSST initial strain rate of -3.20112e-02 established by reducing temperature by factor of 1.00000e-02 +Memory usage per processor = 17.2384 Mbytes +Step Temp KinEng PotEng Lx Ly Lz Pxx Pyy Pzz TotEng dhug dray lgr_vel lgr_pos msst + 100 301.02788 907.67474 -1058.8159 96.4602 96.4602 96.4602 8242.1214 8202.9779 8095.8693 -151.14112 1.5203428 -10.919311 0 0 9.1684318 + 110 297.71411 897.68288 -1048.8859 96.4602 96.4602 96.399397 8347.6253 8303.7121 8220.7572 -151.20299 1.439058 28.652258 0.017649501 -0.55980494 5.7336721 + 120 295.64308 891.43821 -1042.72 96.4602 96.4602 96.340496 8431.6742 8379.2441 8331.5304 -151.28174 1.3655893 56.776734 0.034747125 -1.119263 2.3808018 + 130 296.02228 892.5816 -1043.9407 96.4602 96.4602 96.283468 8456.2492 8412.6368 8392.5853 -151.35912 1.2945465 37.811981 0.05130089 -1.6783851 -0.87840575 + 140 298.19024 899.11855 -1050.5482 96.4602 96.4602 96.228236 8430.5151 8415.6802 8414.2537 -151.42965 1.2243399 -18.01985 0.067333442 -2.2371818 -4.0330712 + 150 300.86421 907.18122 -1058.6966 96.4602 96.4602 96.174681 8399.4697 8396.2236 8420.9004 -151.51534 1.1598278 -86.5197 0.082879112 -2.7956634 -7.0824881 + 160 303.34119 914.64996 -1066.2388 96.4602 96.4602 96.122673 8388.3438 8360.5024 8428.751 -151.58881 1.0977647 -151.64553 0.097975827 -3.353839 -10.033902 + 170 304.87769 919.28288 -1070.961 96.4602 96.4602 96.072088 8408.8694 8333.4337 8449.5665 -151.67812 1.044322 -201.80899 0.11265931 -3.9117174 -12.897768 + 180 304.99 919.62151 -1071.3588 96.4602 96.4602 96.022824 8461.5542 8343.1436 8484.9824 -151.73733 0.99203387 -235.51793 0.12695926 -4.4693063 -15.685622 + 190 305.1148 919.99782 -1071.7807 96.4602 96.4602 95.9748 8498.7562 8371.4217 8514.4473 -151.78288 0.93937416 -273.43964 0.1408996 -5.0266132 -18.403999 + 200 306.45829 924.0488 -1075.8787 96.4602 96.4602 95.927931 8488.9509 8385.2408 8529.6443 -151.82991 0.88654815 -324.00777 0.15450451 -5.583645 -21.055149 +Loop time of 4.36974 on 1 procs for 100 steps with 23328 atoms + +Pair time (%) = 3.28512 (75.1789) +Neigh time (%) = 0.132638 (3.03538) +Comm time (%) = 0.0216973 (0.496535) +Outpt time (%) = 0.0132208 (0.302553) +Other time (%) = 0.917059 (20.9866) + +Nlocal: 23328 ave 23328 max 23328 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 22205 ave 22205 max 22205 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 2.18349e+06 ave 2.18349e+06 max 2.18349e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 2183494 +Ave neighs/atom = 93.5997 +Neighbor list builds = 2 +Dangerous builds = 0 diff --git a/examples/msst/log.msst.18Feb13.linux.4 b/examples/msst/log.msst.18Feb13.linux.4 new file mode 100644 index 000000000..0f9be87a9 --- /dev/null +++ b/examples/msst/log.msst.18Feb13.linux.4 @@ -0,0 +1,135 @@ +LAMMPS (18 Feb 2013) +# LJ test of msst shock dynamics + +# Energy in eV, time in ps, distance in angstroms. +units metal +boundary p p p + +atom_style atomic +timestep 1e-03 + +lattice fcc 5.3589 +Lattice spacing in x,y,z = 5.3589 5.3589 5.3589 + +## Specify the box as a given number of unit cells. +region box1 block 0 18 0 18 0 18 units lattice + +## Instantiate the system. +create_box 1 box1 +Created orthogonal box = (0 0 0) to (96.4602 96.4602 96.4602) + 1 by 2 by 2 MPI processor grid +create_atoms 1 region box1 +Created 23328 atoms + +mass 1 40.00 + +# Initial velocities correspond to around 300K. +velocity all create 600.0 9999 + +pair_style lj/cut 10 +pair_coeff 1 1 0.01032 3.405 + +timestep 2e-3 + +# Equilibrate the system +fix 2 all nve +thermo 10 + +run 100 +Memory usage per processor = 5.55383 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 600 -1943.9014 0 -134.75058 992.06384 + 10 586.47212 -1917.4465 0 -149.08565 1305.7368 + 20 540.13678 -1779.3375 0 -150.68935 2488.8545 + 30 450.11466 -1508.2891 0 -151.08028 4655.1306 + 40 332.99843 -1155.1208 0 -151.04685 7357.5162 + 50 259.2571 -932.72753 0 -151.0022 9086.2087 + 60 256.22581 -923.67654 0 -151.0913 9257.1571 + 70 281.12085 -998.79866 0 -151.14863 8759.7887 + 80 299.37658 -1053.8476 0 -151.1519 8352.9467 + 90 304.24026 -1068.4941 0 -151.13319 8218.1594 + 100 301.9683 -1061.6332 0 -151.12284 8244.1277 +Loop time of 0.921801 on 4 procs for 100 steps with 23328 atoms + +Pair time (%) = 0.834578 (90.5377) +Neigh time (%) = 0.0168348 (1.82629) +Comm time (%) = 0.0523829 (5.68267) +Outpt time (%) = 0.000578165 (0.0627212) +Other time (%) = 0.0174276 (1.8906) + +Nlocal: 5832 ave 5850 max 5813 min +Histogram: 1 0 0 0 1 1 0 0 0 1 +Nghost: 10571 ave 10590 max 10553 min +Histogram: 1 0 0 0 1 1 0 0 0 1 +Neighs: 545762 ave 548069 max 543643 min +Histogram: 1 0 0 1 0 1 0 0 0 1 + +Total # of neighbors = 2183047 +Ave neighs/atom = 93.5805 +Neighbor list builds = 1 +Dangerous builds = 0 +unfix 2 + +# MSST fix +fix msst all msst z 28.0 q 200 mu 3e2 tscale 0.01 +MSST parameters: + Shock in z direction + Cell mass-like parameter qmass (units of mass^2/length^4) = 2.00000e+02 + Shock velocity = 2.80000e+01 + Artificial viscosity (units of mass/length/time) = 3.00000e+02 + Initial pressure calculated on first step + Initial volume calculated on first step + Initial energy calculated on first step + +# this is needed to make etotal equal the MSST conserved quantity +fix_modify msst energy yes + +variable dhug equal f_msst[1] +variable dray equal f_msst[2] +variable lgr_vel equal f_msst[3] +variable lgr_pos equal f_msst[4] + +thermo_style custom step temp ke pe lx ly lz pxx pyy pzz etotal v_dhug v_dray v_lgr_vel v_lgr_pos f_msst + +#dump id all atom 50 dump.msst + +#dump 1 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 1 pad 3 + +run 100 +Fix MSST v0 = 8.97521e+05 +Fix MSST p0 = 8.18624e+03 +Fix MSST e0 = to be -1.51123e+02 +Fix MSST initial strain rate of -3.19005e-02 established by reducing temperature by factor of 1.00000e-02 +Memory usage per processor = 5.55383 Mbytes +Step Temp KinEng PotEng Lx Ly Lz Pxx Pyy Pzz TotEng dhug dray lgr_vel lgr_pos msst + 100 298.94862 901.40524 -1052.5281 96.4602 96.4602 96.4602 8270.9151 8253.4662 8175.4946 -151.12284 1.5098415 -10.744684 0 0 9.1051034 + 110 296.49826 894.01679 -1045.224 96.4602 96.4602 96.399609 8338.4937 8340.5504 8294.9909 -151.20723 1.4327442 23.73173 0.017588167 -0.55980562 5.6560557 + 120 295.97607 892.44225 -1043.7239 96.4602 96.4602 96.340904 8377.6797 8385.921 8378.3042 -151.28169 1.3584606 24.672199 0.034628719 -1.1192655 2.2953307 + 130 297.34893 896.58179 -1047.945 96.4602 96.4602 96.284029 8379.2516 8394.8806 8416.2669 -151.36322 1.2881444 -17.170168 0.051138087 -1.6783905 -0.96527961 + 140 299.71946 903.72952 -1055.1787 96.4602 96.4602 96.22888 8357.0358 8388.6743 8424.3188 -151.44922 1.221125 -86.501161 0.067146366 -2.2371908 -4.1195182 + 150 301.79241 909.97998 -1061.4976 96.4602 96.4602 96.175327 8332.7118 8393.7027 8434.6177 -151.51765 1.1560248 -151.34689 0.082691635 -2.7956762 -7.172084 + 160 303.18249 914.17141 -1065.7667 96.4602 96.4602 96.123244 8321.1154 8413.1248 8454.5596 -151.59527 1.0977348 -204.4864 0.097810061 -3.3538554 -10.134387 + 170 304.34089 917.66428 -1069.3198 96.4602 96.4602 96.072522 8327.6227 8431.1177 8467.92 -151.65554 1.0390628 -262.29751 0.11253339 -3.9117366 -13.01442 + 180 305.86343 922.25514 -1073.9633 96.4602 96.4602 96.023049 8345.1853 8432.5201 8461.3276 -151.70813 0.97863988 -338.30793 0.12689398 -4.4693274 -15.815462 + 190 307.44054 927.01052 -1078.7892 96.4602 96.4602 95.9747 8368.4081 8427.5109 8450.584 -151.77867 0.92329631 -416.89333 0.1409285 -5.0266346 -18.541801 + 200 308.43619 930.01265 -1081.8521 96.4602 96.4602 95.927349 8393.2058 8443.1265 8454.6733 -151.83947 0.8723277 -479.24592 0.1546734 -5.5836644 -21.20378 +Loop time of 1.17268 on 4 procs for 100 steps with 23328 atoms + +Pair time (%) = 0.841547 (71.7624) +Neigh time (%) = 0.0342548 (2.92106) +Comm time (%) = 0.0479164 (4.08604) +Outpt time (%) = 0.00436926 (0.372586) +Other time (%) = 0.244597 (20.8579) + +Nlocal: 5832 ave 5874 max 5803 min +Histogram: 2 0 0 0 0 1 0 0 0 1 +Nghost: 10563.8 ave 10588 max 10526 min +Histogram: 1 0 0 0 1 0 0 0 0 2 +Neighs: 545708 ave 550787 max 542668 min +Histogram: 2 0 0 0 1 0 0 0 0 1 + +Total # of neighbors = 2182834 +Ave neighs/atom = 93.5714 +Neighbor list builds = 2 +Dangerous builds = 0 diff --git a/examples/neb/log.neb.hop1.18Feb13.linux.4 b/examples/neb/log.neb.hop1.18Feb13.linux.4 new file mode 100644 index 000000000..3f957d23e --- /dev/null +++ b/examples/neb/log.neb.hop1.18Feb13.linux.4 @@ -0,0 +1,11 @@ +LAMMPS (18 Feb 2013) +Running on 4 partitions of processors +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +0 4394.415 2794.6751 0.41279209 4.8987813 4588.501 0.43598632 0.42993506 1.8911387 0 -3.053578 0.33333333 -2.6175917 0.66666667 -2.7448543 1 -3.0475267 +100 0.16491797 0.11704265 0.073253678 0.15376032 0.16852504 0.0070973947 0.0022716577 2.2924235 0 -3.0535878 0.32028055 -3.0473424 0.63279844 -3.0464904 1 -3.0487621 +167 0.099489681 0.075645838 0.058144199 0.074832649 0.20958916 0.0070828454 0.0022622141 2.3072232 0 -3.053591 0.31925954 -3.0473496 0.64307831 -3.0465082 1 -3.0487704 +Climbing replica = 3 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +167 0.20958916 0.18030355 0.058144199 0.074832649 0.20958916 0.0070828454 0.0022622141 2.3072232 0 -3.053591 0.31925954 -3.0473496 0.64307831 -3.0465082 1 -3.0487704 +267 0.15398043 0.13842303 0.053188236 0.064560479 0.15398043 0.0070933391 0.0022732427 2.3091348 0 -3.053592 0.31934334 -3.047352 0.63302643 -3.0464987 1 -3.0487719 +339 0.099312103 0.088450672 0.042522861 0.048330586 0.099312103 0.0071036621 0.002284228 2.3132329 0 -3.0535938 0.31606593 -3.0473883 0.61753222 -3.0464901 1 -3.0487743 diff --git a/examples/neb/log.neb.hop2.18Feb13.linux.4 b/examples/neb/log.neb.hop2.18Feb13.linux.4 new file mode 100644 index 000000000..244279baf --- /dev/null +++ b/examples/neb/log.neb.hop2.18Feb13.linux.4 @@ -0,0 +1,19 @@ +LAMMPS (18 Feb 2013) +Running on 4 partitions of processors +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +0 14.470556 10.654221 0.40467815 5.0039317 14.654382 0.0018497549 0.00068389874 0.98392852 0 -3.0514828 0.33333333 -3.0496331 0.66666667 -3.049639 1 -3.050317 +100 0.30693642 0.14214612 0.064540435 0.18992386 0.55839627 0.0015370681 0.0015317937 1.155908 0 -3.0514877 0.28786213 -3.0503592 0.58937589 -3.0499507 1 -3.0514825 +200 0.10867436 0.057454792 0.043842067 0.051490038 0.84846595 0.0014585096 0.001457658 1.1692143 0 -3.051491 0.29660843 -3.050316 0.62299493 -3.0500325 1 -3.0514902 +300 0.11662168 0.030516737 0.030666311 0.034651023 1.0116774 0.0014064671 0.0014060807 1.1700677 0 -3.0514927 0.30984279 -3.05026 0.64188282 -3.0500862 1 -3.0514923 +400 0.057106221 0.016512887 0.020989339 0.023348884 1.1072181 0.0013732957 0.0013731118 1.1704502 0 -3.0514936 0.31945381 -3.0502218 0.65251914 -3.0501203 1 -3.0514934 +500 0.093684293 0.021481358 0.014823818 0.01669741 1.1580507 0.0013547017 0.0013546054 1.1706327 0 -3.051494 0.32491587 -3.0502011 0.65816371 -3.0501393 1 -3.0514939 +600 0.02560367 0.0056944922 0.0095793714 0.010672043 1.1952184 0.0013409641 0.0013409194 1.1708165 0 -3.0514942 0.32892103 -3.0501865 0.6622228 -3.0501532 1 -3.0514941 +700 0.053702771 0.012476635 0.0068206548 0.0077241137 1.2464658 0.0013348463 0.0013348207 1.1708921 0 -3.0514943 0.33065695 -3.0501803 0.66397271 -3.0501594 1 -3.0514942 +720 0.0093868547 0.0029986965 0.0065969518 0.0073833131 1.2468529 0.0013343964 0.0013343722 1.1709106 0 -3.0514943 0.33077105 -3.0501798 0.66408416 -3.0501599 1 -3.0514943 +Climbing replica = 3 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +720 1.2468529 1.2166503 0.0065969518 0.0073833131 1.2468529 0.0013343964 0.0013343722 1.1709106 0 -3.0514943 0.33077105 -3.0501798 0.66408416 -3.0501599 1 -3.0514943 +820 0.14126642 0.078847007 0.0044950467 0.0051237953 0.14126642 0.0016023457 0.0016023321 1.1716496 0 -3.0514943 0.28575219 -3.0503638 0.50149409 -3.049892 1 -3.0514943 +920 0.043110818 0.038638164 0.003579024 0.0040777949 0.012030411 0.0016020443 0.0016020343 1.1725483 0 -3.0514943 0.26947368 -3.0504461 0.50334153 -3.0498923 1 -3.0514943 +1020 0.030296371 0.011719629 0.0024503979 0.002861026 0.030296371 0.0016019293 0.001601923 1.1739155 0 -3.0514943 0.25797318 -3.0505101 0.50450691 -3.0498924 1 -3.0514943 +1102 0.0092997898 0.0056166831 0.0018951803 0.0022471504 0.0078955098 0.0016018729 0.0016018682 1.1743883 0 -3.0514943 0.25524857 -3.0505268 0.50492227 -3.0498925 1 -3.0514943 diff --git a/examples/nemd/log.nemd.18Feb13.linux.1 b/examples/nemd/log.nemd.18Feb13.linux.1 new file mode 100644 index 000000000..0bf6bb049 --- /dev/null +++ b/examples/nemd/log.nemd.18Feb13.linux.1 @@ -0,0 +1,112 @@ +LAMMPS (18 Feb 2013) +# 2d NEMD simulation + +units lj +atom_style atomic +dimension 2d + +lattice sq2 0.8442 +Lattice spacing in x,y,z = 1.53919 1.53919 1.53919 +region box prism 0 10 0 8 -0.5 0.5 0 0 0 +create_box 2 box +Created triclinic box = (0 0 -0.769595) to (15.3919 12.3135 0.769595) with tilt (0 0 0) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 160 atoms +mass * 1.0 + +velocity all create 1.44 87287 loop geom + +region slice block 4 6 INF INF INF INF +set region slice type 2 + 40 settings made for type + +pair_style lj/cut 2.5 +pair_coeff * * 1.0 1.0 1.0 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 + +fix 1 all nvt/sllod temp 1.0 1.0 1.0 tchain 1 +fix 2 all deform 1 xy erate 0.01 remap v + +#dump 1 all custom 5000 dump.nemd id type x y z + +#dump 1 all image 1000 image.*.jpg type type adiam 1.2 +#dump_modify 1 pad 5 + +thermo 1000 + +run 50000 +Memory usage per processor = 2.0627 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 1.44 0 0 1.431 1.2080502 189.52855 + 1000 1.1132807 0.27905278 0 1.3853755 6.5147704 189.52855 + 2000 1.0443617 0.2588631 0 1.2966975 5.8123077 189.52855 + 3000 0.99740048 0.30663122 0 1.2977979 6.7893948 189.52855 + 4000 1.0452154 0.2549558 0 1.2936386 5.9682721 189.52855 + 5000 1.0446171 0.24804329 0 1.2861316 6.0510081 189.52855 + 6000 0.99414736 0.27672942 0 1.2646634 6.1314117 189.52855 + 7000 0.98222339 0.25264497 0 1.2287295 5.835047 189.52855 + 8000 1.0949044 0.21576814 0 1.3038294 5.491461 189.52855 + 9000 1.0926686 0.24221385 0 1.3280532 6.3130763 189.52855 + 10000 1.076097 0.2855754 0 1.3549468 5.8734258 189.52855 + 11000 0.99180114 0.32327904 0 1.3088814 6.7664177 189.52855 + 12000 0.92157563 0.3649801 0 1.2807959 7.1346057 189.52855 + 13000 1.0357975 0.24757954 0 1.2769033 5.1431799 189.52855 + 14000 1.0007104 0.23333402 0 1.22779 5.7856096 189.52855 + 15000 0.99137134 0.24780673 0 1.232982 6.1361025 189.52855 + 16000 0.94735806 0.285215 0 1.2266521 6.5489235 189.52855 + 17000 0.92947519 0.35111458 0 1.2747806 6.8906691 189.52855 + 18000 0.93468492 0.30314528 0 1.2319884 6.7846869 189.52855 + 19000 0.97664561 0.22133285 0 1.1918744 5.1668518 189.52855 + 20000 0.92288444 0.24361535 0 1.1607318 5.8575076 189.52855 + 21000 0.95982212 0.23711835 0 1.1909416 6.1133698 189.52855 + 22000 0.94710657 0.30873344 0 1.2499206 6.7011709 189.52855 + 23000 0.95315902 0.25917016 0 1.2063719 6.436954 189.52855 + 24000 0.92248708 0.25883982 0 1.1755614 6.7367986 189.52855 + 25000 0.90317019 0.26834925 0 1.1658746 5.8271823 189.52855 + 26000 0.91432206 0.29952864 0 1.2081362 7.2639988 189.52855 + 27000 1.0070883 0.25437551 0 1.2551695 5.9319042 189.52855 + 28000 0.90757676 0.33894646 0 1.2408509 6.5341369 189.52855 + 29000 0.93635654 0.27447038 0 1.2049747 5.7410459 189.52855 + 30000 1.0260914 0.26547724 0 1.2851555 6.7175944 189.52855 + 31000 1.0885528 0.22068838 0 1.3024377 5.9614548 189.52855 + 32000 0.99983894 0.26432646 0 1.2579164 5.6537115 189.52855 + 33000 0.98254278 0.25012552 0 1.2265274 6.00352 189.52855 + 34000 1.0461448 0.239846 0 1.2794524 5.8594944 189.52855 + 35000 1.0600085 0.32706153 0 1.3804449 7.1757696 189.52855 + 36000 1.0293724 0.37370741 0 1.3966463 7.1818303 189.52855 + 37000 0.99724062 0.35645069 0 1.3474586 7.3712517 189.52855 + 38000 1.1355196 0.23285267 0 1.3612752 5.9101916 189.52855 + 39000 1.0750755 0.31068535 0 1.3790417 6.7523098 189.52855 + 40000 1.0269017 0.38361397 0 1.4040975 7.532356 189.52855 + 41000 0.98265149 0.34340216 0 1.3199121 6.9652101 189.52855 + 42000 0.95262128 0.36420847 0 1.3108759 7.5380723 189.52855 + 43000 1.0124646 0.25137287 0 1.2575095 6.6275506 189.52855 + 44000 0.95142407 0.29804153 0 1.2435192 5.9780096 189.52855 + 45000 0.99724723 0.19281581 0 1.1838302 5.4332418 189.52855 + 46000 0.90112949 0.29935892 0 1.1948564 7.0600659 189.52855 + 47000 0.8786086 0.34312007 0 1.2162374 6.4678979 189.52855 + 48000 1.0516991 0.17931414 0 1.2244401 5.5158284 189.52855 + 49000 0.98386816 0.26044721 0 1.2381662 5.8913908 189.52855 + 50000 1.0316312 0.19654107 0 1.2217246 5.2461518 189.52855 +Loop time of 1.12043 on 1 procs for 50000 steps with 160 atoms + +Pair time (%) = 0.199276 (17.7856) +Neigh time (%) = 0.139233 (12.4267) +Comm time (%) = 0.0540705 (4.82586) +Outpt time (%) = 0.000417948 (0.0373023) +Other time (%) = 0.727435 (64.9245) + +Nlocal: 160 ave 160 max 160 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 66 ave 66 max 66 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 351 ave 351 max 351 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 351 +Ave neighs/atom = 2.19375 +Neighbor list builds = 5281 +Dangerous builds = 0 diff --git a/examples/nemd/log.nemd.18Feb13.linux.4 b/examples/nemd/log.nemd.18Feb13.linux.4 new file mode 100644 index 000000000..f7b021a06 --- /dev/null +++ b/examples/nemd/log.nemd.18Feb13.linux.4 @@ -0,0 +1,112 @@ +LAMMPS (18 Feb 2013) +# 2d NEMD simulation + +units lj +atom_style atomic +dimension 2d + +lattice sq2 0.8442 +Lattice spacing in x,y,z = 1.53919 1.53919 1.53919 +region box prism 0 10 0 8 -0.5 0.5 0 0 0 +create_box 2 box +Created triclinic box = (0 0 -0.769595) to (15.3919 12.3135 0.769595) with tilt (0 0 0) + 2 by 2 by 1 MPI processor grid +create_atoms 1 box +Created 160 atoms +mass * 1.0 + +velocity all create 1.44 87287 loop geom + +region slice block 4 6 INF INF INF INF +set region slice type 2 + 40 settings made for type + +pair_style lj/cut 2.5 +pair_coeff * * 1.0 1.0 1.0 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 + +fix 1 all nvt/sllod temp 1.0 1.0 1.0 tchain 1 +fix 2 all deform 1 xy erate 0.01 remap v + +#dump 1 all custom 5000 dump.nemd id type x y z + +#dump 1 all image 1000 image.*.jpg type type adiam 1.2 +#dump_modify 1 pad 5 + +thermo 1000 + +run 50000 +Memory usage per processor = 2.06108 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 1.44 0 0 1.431 1.2080502 189.52855 + 1000 1.124295 0.28924371 0 1.4065119 7.0530596 189.52855 + 2000 0.95544082 0.41610026 0 1.3655696 8.2906389 189.52855 + 3000 1.0379332 0.3006166 0 1.3320627 6.6571959 189.52855 + 4000 1.0384606 0.21868978 0 1.25066 5.5810527 189.52855 + 5000 0.94117133 0.28986466 0 1.2251537 6.7004134 189.52855 + 6000 0.8855088 0.29250925 0 1.1724836 6.0234641 189.52855 + 7000 0.89371735 0.22907448 0 1.1172061 6.0996491 189.52855 + 8000 0.91424769 0.21379978 0 1.1223334 5.3165508 189.52855 + 9000 0.90042293 0.21884136 0 1.1136366 5.488714 189.52855 + 10000 0.85048519 0.25030732 0 1.095477 5.6995459 189.52855 + 11000 0.84698813 0.26740545 0 1.1090999 6.0227022 189.52855 + 12000 0.84154976 0.27476871 0 1.1110588 6.1957407 189.52855 + 13000 0.95858623 0.24922085 0 1.2018159 6.1788034 189.52855 + 14000 1.0214286 0.21791039 0 1.2329551 5.4418702 189.52855 + 15000 1.0398737 0.2633112 0 1.2966857 6.4069155 189.52855 + 16000 1.0064086 0.32204447 0 1.322163 6.9037595 189.52855 + 17000 0.95972629 0.32803912 0 1.2817671 6.816773 189.52855 + 18000 0.97474673 0.27514532 0 1.2437999 6.5619061 189.52855 + 19000 0.98058523 0.29730787 0 1.2717644 6.3947579 189.52855 + 20000 1.0096005 0.29191846 0 1.2952089 6.5005373 189.52855 + 21000 1.0340906 0.30603597 0 1.3336635 6.6365016 189.52855 + 22000 1.0986576 0.25246406 0 1.3442551 6.3254116 189.52855 + 23000 1.0118481 0.31753984 0 1.3230639 6.0921359 189.52855 + 24000 1.0766759 0.20245452 0 1.2724012 5.4505434 189.52855 + 25000 1.1081144 0.1941749 0 1.2953635 5.4769844 189.52855 + 26000 1.0100198 0.29200311 0 1.2957102 6.4496868 189.52855 + 27000 1.0780229 0.22518995 0 1.2964752 5.4742933 189.52855 + 28000 0.95411135 0.30374431 0 1.2518925 6.4759593 189.52855 + 29000 0.89919125 0.33340443 0 1.2269757 7.2806173 189.52855 + 30000 1.0252498 0.21740235 0 1.2362443 6.0225096 189.52855 + 31000 0.94842379 0.29574176 0 1.2382379 6.6857537 189.52855 + 32000 0.98564692 0.28884608 0 1.2683327 5.8893159 189.52855 + 33000 1.0203197 0.25128893 0 1.2652316 6.3876672 189.52855 + 34000 0.92927072 0.35791559 0 1.2813784 6.9518532 189.52855 + 35000 1.0595999 0.2526221 0 1.3055995 6.3468891 189.52855 + 36000 1.0080572 0.3373598 0 1.3391167 6.8836622 189.52855 + 37000 1.0371553 0.39107985 0 1.421753 7.8264775 189.52855 + 38000 1.1399348 0.32003125 0 1.4528415 6.7472192 189.52855 + 39000 1.1719539 0.28244065 0 1.4470698 6.1962707 189.52855 + 40000 1.160549 0.2692168 0 1.4225124 6.4898037 189.52855 + 41000 1.082068 0.31445471 0 1.3897598 7.1045082 189.52855 + 42000 1.1200126 0.24056295 0 1.3535754 6.1401582 189.52855 + 43000 1.1131393 0.25879245 0 1.3649747 5.6653752 189.52855 + 44000 1.0584865 0.28294496 0 1.3348159 6.7007718 189.52855 + 45000 1.1250306 0.22801778 0 1.346017 5.5953791 189.52855 + 46000 1.0799948 0.25829243 0 1.3315373 6.2101875 189.52855 + 47000 1.0466019 0.30437314 0 1.3444338 6.5602361 189.52855 + 48000 0.99707221 0.2760815 0 1.266922 6.3946457 189.52855 + 49000 0.96261953 0.29992833 0 1.2565315 6.7358834 189.52855 + 50000 0.91044957 0.33413644 0 1.2388957 6.7732395 189.52855 +Loop time of 0.875128 on 4 procs for 50000 steps with 160 atoms + +Pair time (%) = 0.0523399 (5.98083) +Neigh time (%) = 0.0384604 (4.39483) +Comm time (%) = 0.346787 (39.6271) +Outpt time (%) = 0.000826657 (0.0944613) +Other time (%) = 0.436714 (49.9028) + +Nlocal: 40 ave 42 max 38 min +Histogram: 1 0 0 0 0 2 0 0 0 1 +Nghost: 36.25 ave 42 max 34 min +Histogram: 2 1 0 0 0 0 0 0 0 1 +Neighs: 91 ave 103 max 84 min +Histogram: 1 1 0 1 0 0 0 0 0 1 + +Total # of neighbors = 364 +Ave neighs/atom = 2.275 +Neighbor list builds = 5274 +Dangerous builds = 0 diff --git a/examples/obstacle/log.obstacle.18Feb13.linux.1 b/examples/obstacle/log.obstacle.18Feb13.linux.1 new file mode 100644 index 000000000..69145337f --- /dev/null +++ b/examples/obstacle/log.obstacle.18Feb13.linux.1 @@ -0,0 +1,137 @@ +LAMMPS (18 Feb 2013) +# 2d LJ obstacle flow + +dimension 2 +boundary p s p + +atom_style atomic +neighbor 0.3 bin +neigh_modify delay 5 + +# create geometry + +lattice hex 0.7 +Lattice spacing in x,y,z = 1.28436 2.22457 1.28436 +region box block 0 40 0 10 -0.25 0.25 +create_box 3 box +Created orthogonal box = (0 0 -0.321089) to (51.3743 22.2457 0.321089) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 840 atoms + +mass 1 1.0 +mass 2 1.0 +mass 3 1.0 + +# LJ potentials + +pair_style lj/cut 1.12246 +pair_coeff * * 1.0 1.0 1.12246 + +# define groups + +region 1 block INF INF INF 1.25 INF INF +group lower region 1 +120 atoms in group lower +region 2 block INF INF 8.75 INF INF INF +group upper region 2 +120 atoms in group upper +group boundary union lower upper +240 atoms in group boundary +group flow subtract all boundary +600 atoms in group flow + +set group lower type 2 + 120 settings made for type +set group upper type 3 + 120 settings made for type + +# initial velocities + +compute mobile flow temp +velocity flow create 1.0 482748 temp mobile +fix 1 all nve +fix 2 flow temp/rescale 200 1.0 1.0 0.02 1.0 +fix_modify 2 temp mobile + +# Poiselle flow + +velocity boundary set 0.0 0.0 0.0 +fix 3 lower setforce 0.0 0.0 0.0 +fix 4 upper setforce 0.0 NULL 0.0 +fix 5 upper aveforce 0.0 -0.5 0.0 +fix 6 flow addforce 1.0 0.0 0.0 + +# 2 obstacles + +region void1 sphere 10 4 0 3 +delete_atoms region void1 +Deleted 36 atoms, new total = 804 +region void2 sphere 20 7 0 3 +delete_atoms region void2 +Deleted 35 atoms, new total = 769 + +fix 7 flow indent 100 sphere 10 4 0 4 +fix 8 flow indent 100 sphere 20 7 0 4 +fix 9 all enforce2d + +# Run + +timestep 0.003 +thermo 1000 +thermo_modify temp mobile +WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:436) + +#dump 1 all atom 100 dump.obstacle + +#dump 1 all image 500 image.*.jpg type type # zoom 1.6 adiam 1.5 +#dump_modify 1 pad 5 + +run 25000 +Memory usage per processor = 2.07044 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 1.0027471 0 0 0.68849216 0.46317653 1143.0857 + 1000 1 -0.33689286 0 0.34971312 1.2905426 1286.7728 + 2000 1 -0.36746164 0 0.31914434 1.1668828 1313.44 + 3000 1 -0.52004751 0 0.16655848 1.4177739 1324.489 + 4000 1 -0.50683869 0 0.17976729 1.4851498 1370.896 + 5000 1 -0.49074513 0 0.19586085 1.2870129 1411.5513 + 6000 1 -0.45051896 0 0.23608702 1.2173953 1441.7581 + 7000 1 -0.44428914 0 0.24231685 1.2136189 1451.7268 + 8000 1 -0.41943736 0 0.26716862 1.0476856 1463.0805 + 9000 1 -0.42143857 0 0.26516741 1.1040812 1449.7584 + 10000 1 -0.40181705 0 0.28478893 0.97148485 1448.5974 + 11000 1 -0.4088962 0 0.27770978 1.1761219 1440.3567 + 12000 1 -0.38630717 0 0.30029881 1.0593811 1444.9934 + 13000 1 -0.37152911 0 0.31507687 0.98075952 1448.0726 + 14000 1 -0.37370096 0 0.31290502 1.0046443 1449.4749 + 15000 1 -0.39915937 0 0.28744662 1.0240313 1452.3583 + 16000 1 -0.37562636 0 0.31097963 1.0053468 1452.3514 + 17000 1 -0.35736161 0 0.32924437 1.070682 1452.898 + 18000 1 -0.38767402 0 0.29893196 1.0418661 1456.1288 + 19000 1 -0.38489181 0 0.30171417 1.0361798 1446.8804 + 20000 1 -0.39521864 0 0.29138735 1.0754044 1447.4619 + 21000 1 -0.37845983 0 0.30814615 1.0072922 1453.8721 + 22000 1 -0.40926684 0 0.27733914 1.0929362 1452.8181 + 23000 1 -0.3586683 0 0.32793768 1.006092 1459.6104 + 24000 1 -0.38908821 0 0.29751777 0.95291948 1464.8522 + 25000 1 -0.38890426 0 0.29770172 0.95284427 1455.9361 +Loop time of 1.73023 on 1 procs for 25000 steps with 769 atoms + +Pair time (%) = 0.509133 (29.4258) +Neigh time (%) = 0.144696 (8.36287) +Comm time (%) = 0.02689 (1.55413) +Outpt time (%) = 0.000263929 (0.015254) +Other time (%) = 1.04924 (60.6419) + +Nlocal: 769 ave 769 max 769 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 48 ave 48 max 48 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1624 ave 1624 max 1624 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1624 +Ave neighs/atom = 2.11183 +Neighbor list builds = 1642 +Dangerous builds = 0 diff --git a/examples/obstacle/log.obstacle.18Feb13.linux.4 b/examples/obstacle/log.obstacle.18Feb13.linux.4 new file mode 100644 index 000000000..c0ccab2ba --- /dev/null +++ b/examples/obstacle/log.obstacle.18Feb13.linux.4 @@ -0,0 +1,137 @@ +LAMMPS (18 Feb 2013) +# 2d LJ obstacle flow + +dimension 2 +boundary p s p + +atom_style atomic +neighbor 0.3 bin +neigh_modify delay 5 + +# create geometry + +lattice hex 0.7 +Lattice spacing in x,y,z = 1.28436 2.22457 1.28436 +region box block 0 40 0 10 -0.25 0.25 +create_box 3 box +Created orthogonal box = (0 0 -0.321089) to (51.3743 22.2457 0.321089) + 4 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 840 atoms + +mass 1 1.0 +mass 2 1.0 +mass 3 1.0 + +# LJ potentials + +pair_style lj/cut 1.12246 +pair_coeff * * 1.0 1.0 1.12246 + +# define groups + +region 1 block INF INF INF 1.25 INF INF +group lower region 1 +120 atoms in group lower +region 2 block INF INF 8.75 INF INF INF +group upper region 2 +120 atoms in group upper +group boundary union lower upper +240 atoms in group boundary +group flow subtract all boundary +600 atoms in group flow + +set group lower type 2 + 120 settings made for type +set group upper type 3 + 120 settings made for type + +# initial velocities + +compute mobile flow temp +velocity flow create 1.0 482748 temp mobile +fix 1 all nve +fix 2 flow temp/rescale 200 1.0 1.0 0.02 1.0 +fix_modify 2 temp mobile + +# Poiselle flow + +velocity boundary set 0.0 0.0 0.0 +fix 3 lower setforce 0.0 0.0 0.0 +fix 4 upper setforce 0.0 NULL 0.0 +fix 5 upper aveforce 0.0 -0.5 0.0 +fix 6 flow addforce 1.0 0.0 0.0 + +# 2 obstacles + +region void1 sphere 10 4 0 3 +delete_atoms region void1 +Deleted 36 atoms, new total = 804 +region void2 sphere 20 7 0 3 +delete_atoms region void2 +Deleted 35 atoms, new total = 769 + +fix 7 flow indent 100 sphere 10 4 0 4 +fix 8 flow indent 100 sphere 20 7 0 4 +fix 9 all enforce2d + +# Run + +timestep 0.003 +thermo 1000 +thermo_modify temp mobile +WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:436) + +#dump 1 all atom 100 dump.obstacle + +#dump 1 all image 500 image.*.jpg type type # zoom 1.6 adiam 1.5 +#dump_modify 1 pad 5 + +run 25000 +Memory usage per processor = 2.06043 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 1.0004177 0 0 0.68689281 0.46210058 1143.0857 + 1000 1 -0.32494012 0 0.36166587 1.2240503 1282.5239 + 2000 1 -0.37815616 0 0.30844982 1.0642877 1312.5691 + 3000 1 -0.49062349 0 0.1959825 1.5239344 1322.2627 + 4000 1 -0.50104941 0 0.18555657 1.4605776 1367.6505 + 5000 1 -0.4655479 0 0.22105808 1.3317864 1406.9197 + 6000 1 -0.50936502 0 0.17724096 1.2130158 1424.3621 + 7000 1 -0.44959207 0 0.23701391 1.1070391 1443.1 + 8000 1 -0.42617261 0 0.26043338 1.2005043 1444.8955 + 9000 1 -0.41192389 0 0.2746821 1.0022569 1450.9691 + 10000 1 -0.40940409 0 0.27720189 0.98653582 1447.7805 + 11000 1 -0.4093125 0 0.27729348 1.0625786 1446.6852 + 12000 1 -0.41948268 0 0.26712331 1.1166793 1449.6135 + 13000 1 -0.38874722 0 0.29785877 0.99617473 1456.1633 + 14000 1 -0.40067763 0 0.28592835 0.98191459 1454.6009 + 15000 1 -0.39026612 0 0.29633987 1.0245506 1452.7783 + 16000 1 -0.39139643 0 0.29520955 1.0281029 1451.2662 + 17000 1 -0.37821271 0 0.30839327 1.0108601 1454.1047 + 18000 1 -0.37382372 0 0.31278227 0.93743647 1457.2083 + 19000 1 -0.3737367 0 0.31286928 1.0333603 1458.6131 + 20000 1 -0.37232139 0 0.31428459 1.0471568 1448.6511 + 21000 1 -0.40114891 0 0.28545707 1.0045402 1455.5644 + 22000 1 -0.36552339 0 0.32108259 0.99841802 1459.4723 + 23000 1 -0.35573934 0 0.33086665 0.89283563 1460.8941 + 24000 1 -0.3608262 0 0.32577978 1.0097641 1453.0004 + 25000 1 -0.36649381 0 0.32011217 0.98366691 1451.5444 +Loop time of 0.818261 on 4 procs for 25000 steps with 769 atoms + +Pair time (%) = 0.130597 (15.9603) +Neigh time (%) = 0.0388979 (4.75373) +Comm time (%) = 0.20022 (24.469) +Outpt time (%) = 0.000515699 (0.0630239) +Other time (%) = 0.44803 (54.754) + +Nlocal: 192.25 ave 242 max 159 min +Histogram: 2 0 0 0 0 1 0 0 0 1 +Nghost: 43 ave 45 max 39 min +Histogram: 1 0 0 0 0 0 0 0 2 1 +Neighs: 414 ave 588 max 284 min +Histogram: 2 0 0 0 0 0 1 0 0 1 + +Total # of neighbors = 1656 +Ave neighs/atom = 2.15345 +Neighbor list builds = 1641 +Dangerous builds = 1 diff --git a/examples/peptide/log.peptide.18Feb13.linux.1 b/examples/peptide/log.peptide.18Feb13.linux.1 new file mode 100644 index 000000000..5d70e3de4 --- /dev/null +++ b/examples/peptide/log.peptide.18Feb13.linux.1 @@ -0,0 +1,164 @@ +LAMMPS (18 Feb 2013) +# Solvated 5-mer peptide + +units real +atom_style full + +pair_style lj/charmm/coul/long 8.0 10.0 10.0 +bond_style harmonic +angle_style charmm +dihedral_style charmm +improper_style harmonic +kspace_style pppm 0.0001 + +read_data data.peptide + 3 = max bonds/atom + 6 = max angles/atom + 14 = max dihedrals/atom + 1 = max impropers/atom + orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395) + 1 by 1 by 1 MPI processor grid + 2004 atoms + 2004 velocities + 1365 bonds + 786 angles + 207 dihedrals + 12 impropers + 4 = max # of 1-2 neighbors + 7 = max # of 1-3 neighbors + 14 = max # of 1-4 neighbors + 18 = max # of special neighbors + +neighbor 2.0 bin +neigh_modify delay 5 + +timestep 2.0 + +thermo_style multi +thermo 50 + +fix 1 all nvt temp 275.0 275.0 100.0 tchain 1 +fix 2 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 + 19 = # of size 2 clusters + 6 = # of size 3 clusters + 3 = # of size 4 clusters + 640 = # of frozen angles + +group peptide type <= 12 +84 atoms in group peptide + +#dump 1 peptide atom 10 dump.peptide + +#dump 1 peptide image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 bond atom 0.5 +#dump_modify 1 pad 3 + +#compute bnd all property/local btype batom1 batom2 +#dump 2 peptide local 300 dump.bond index c_bnd[1] c_bnd[2] c_bnd[3] + +run 300 +PPPM initialization ... + G vector (1/distance) = 0.268725 + grid = 15 15 15 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0228209 + estimated relative force accuracy = 6.87243e-05 + using double precision FFTs + 3d grid and FFT values/proc = 10648 3375 +SHAKE stats (type/ave/delta) on step 0 + 4 1.111 1.44264e-05 + 6 0.996998 7.26967e-06 + 8 1.08 1.32536e-05 + 10 1.111 1.22749e-05 + 12 1.08 1.11767e-05 + 14 0.96 0 + 18 0.957206 4.37979e-05 + 31 104.519 0.00396029 +Memory usage per processor = 22.911 Mbytes +---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- +TotEng = -5237.4580 KinEng = 1134.9186 Temp = 282.1005 +PotEng = -6372.3766 E_bond = 16.5572 E_angle = 36.3726 +E_dihed = 15.5190 E_impro = 1.9426 E_vdwl = 692.8945 +E_coul = 26772.2646 E_long = -33907.9271 Press = -845.4774 +---------------- Step 50 ----- CPU = 0.9730 (sec) ---------------- +TotEng = -5247.5490 KinEng = 1132.4011 Temp = 281.4748 +PotEng = -6379.9501 E_bond = 12.2118 E_angle = 31.7365 +E_dihed = 18.8145 E_impro = 2.3612 E_vdwl = 658.1771 +E_coul = 26804.4490 E_long = -33907.7002 Press = -1331.7981 +SHAKE stats (type/ave/delta) on step 100 + 4 1.111 7.80799e-07 + 6 0.997 1.06209e-06 + 8 1.08 6.20484e-07 + 10 1.111 6.23445e-07 + 12 1.08 2.68063e-07 + 14 0.96 0 + 18 0.957201 5.38018e-06 + 31 104.52 0.000502316 +---------------- Step 100 ----- CPU = 1.9571 (sec) ---------------- +TotEng = -5257.9973 KinEng = 1078.0556 Temp = 267.9664 +PotEng = -6336.0529 E_bond = 14.4828 E_angle = 43.4429 +E_dihed = 15.2569 E_impro = 2.3160 E_vdwl = 708.3266 +E_coul = 26786.6840 E_long = -33906.5620 Press = -648.6639 +---------------- Step 150 ----- CPU = 2.9714 (sec) ---------------- +TotEng = -5287.2844 KinEng = 1098.6036 Temp = 273.0739 +PotEng = -6385.8881 E_bond = 17.4924 E_angle = 32.8593 +E_dihed = 15.1623 E_impro = 1.6522 E_vdwl = 736.9685 +E_coul = 26717.2584 E_long = -33907.2812 Press = -333.1895 +SHAKE stats (type/ave/delta) on step 200 + 4 1.111 2.18836e-07 + 6 0.997 1.50856e-07 + 8 1.08 6.58343e-08 + 10 1.111 5.55349e-07 + 12 1.08 1.99243e-07 + 14 0.96 0 + 18 0.957201 3.59666e-06 + 31 104.52 0.000388184 +---------------- Step 200 ----- CPU = 3.9411 (sec) ---------------- +TotEng = -5308.4528 KinEng = 1100.5056 Temp = 273.5467 +PotEng = -6408.9584 E_bond = 18.2714 E_angle = 33.3035 +E_dihed = 16.8150 E_impro = 2.6053 E_vdwl = 686.3261 +E_coul = 26736.1131 E_long = -33902.3928 Press = -1470.3871 +---------------- Step 250 ----- CPU = 4.9633 (sec) ---------------- +TotEng = -5294.1808 KinEng = 1071.1623 Temp = 266.2530 +PotEng = -6365.3431 E_bond = 14.2022 E_angle = 39.1953 +E_dihed = 19.4555 E_impro = 3.1387 E_vdwl = 753.5411 +E_coul = 26713.8466 E_long = -33908.7226 Press = -188.8083 +SHAKE stats (type/ave/delta) on step 300 + 4 1.111 3.78266e-06 + 6 0.997001 3.50137e-06 + 8 1.08 2.09323e-06 + 10 1.111 5.64331e-06 + 12 1.08 2.10401e-06 + 14 0.96 0 + 18 0.957202 7.67992e-06 + 31 104.52 0.000806336 +---------------- Step 300 ----- CPU = 5.9858 (sec) ---------------- +TotEng = -5251.4349 KinEng = 1123.6255 Temp = 279.2934 +PotEng = -6375.0604 E_bond = 14.2249 E_angle = 38.4712 +E_dihed = 18.1324 E_impro = 2.3700 E_vdwl = 715.4556 +E_coul = 26745.4104 E_long = -33909.1249 Press = -469.5456 +Loop time of 5.98579 on 1 procs for 300 steps with 2004 atoms + +Pair time (%) = 4.5748 (76.4277) +Bond time (%) = 0.0121517 (0.203009) +Kspce time (%) = 0.65928 (11.0141) +Neigh time (%) = 0.635301 (10.6135) +Comm time (%) = 0.0336189 (0.561646) +Outpt time (%) = 0.000190973 (0.00319044) +Other time (%) = 0.0704458 (1.17688) + +FFT time (% of Kspce) = 0.0800959 (12.149) +FFT Gflps 3d (1d only) = 2.05396 3.32443 + +Nlocal: 2004 ave 2004 max 2004 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 11181 ave 11181 max 11181 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 708028 ave 708028 max 708028 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 708028 +Ave neighs/atom = 353.307 +Ave special neighs/atom = 2.34032 +Neighbor list builds = 26 +Dangerous builds = 0 + diff --git a/examples/peptide/log.peptide.18Feb13.linux.4 b/examples/peptide/log.peptide.18Feb13.linux.4 new file mode 100644 index 000000000..501d6e60e --- /dev/null +++ b/examples/peptide/log.peptide.18Feb13.linux.4 @@ -0,0 +1,164 @@ +LAMMPS (18 Feb 2013) +# Solvated 5-mer peptide + +units real +atom_style full + +pair_style lj/charmm/coul/long 8.0 10.0 10.0 +bond_style harmonic +angle_style charmm +dihedral_style charmm +improper_style harmonic +kspace_style pppm 0.0001 + +read_data data.peptide + 3 = max bonds/atom + 6 = max angles/atom + 14 = max dihedrals/atom + 1 = max impropers/atom + orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395) + 1 by 2 by 2 MPI processor grid + 2004 atoms + 2004 velocities + 1365 bonds + 786 angles + 207 dihedrals + 12 impropers + 4 = max # of 1-2 neighbors + 7 = max # of 1-3 neighbors + 14 = max # of 1-4 neighbors + 18 = max # of special neighbors + +neighbor 2.0 bin +neigh_modify delay 5 + +timestep 2.0 + +thermo_style multi +thermo 50 + +fix 1 all nvt temp 275.0 275.0 100.0 tchain 1 +fix 2 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 + 19 = # of size 2 clusters + 6 = # of size 3 clusters + 3 = # of size 4 clusters + 640 = # of frozen angles + +group peptide type <= 12 +84 atoms in group peptide + +#dump 1 peptide atom 10 dump.peptide + +#dump 1 peptide image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 bond atom 0.5 +#dump_modify 1 pad 3 + +#compute bnd all property/local btype batom1 batom2 +#dump 2 peptide local 300 dump.bond index c_bnd[1] c_bnd[2] c_bnd[3] + +run 300 +PPPM initialization ... + G vector (1/distance) = 0.268725 + grid = 15 15 15 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0228209 + estimated relative force accuracy = 6.87243e-05 + using double precision FFTs + 3d grid and FFT values/proc = 4312 960 +SHAKE stats (type/ave/delta) on step 0 + 4 1.111 1.44264e-05 + 6 0.996998 7.26967e-06 + 8 1.08 1.32536e-05 + 10 1.111 1.22749e-05 + 12 1.08 1.11767e-05 + 14 0.96 0 + 18 0.957206 4.37979e-05 + 31 104.519 0.00396029 +Memory usage per processor = 10.3307 Mbytes +---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- +TotEng = -5237.4580 KinEng = 1134.9186 Temp = 282.1005 +PotEng = -6372.3766 E_bond = 16.5572 E_angle = 36.3726 +E_dihed = 15.5190 E_impro = 1.9426 E_vdwl = 692.8945 +E_coul = 26772.2646 E_long = -33907.9271 Press = -845.4774 +---------------- Step 50 ----- CPU = 0.2826 (sec) ---------------- +TotEng = -5247.5490 KinEng = 1132.4011 Temp = 281.4748 +PotEng = -6379.9501 E_bond = 12.2118 E_angle = 31.7365 +E_dihed = 18.8145 E_impro = 2.3612 E_vdwl = 658.1771 +E_coul = 26804.4490 E_long = -33907.7002 Press = -1331.7981 +SHAKE stats (type/ave/delta) on step 100 + 4 1.111 7.80799e-07 + 6 0.997 1.06209e-06 + 8 1.08 6.20484e-07 + 10 1.111 6.23445e-07 + 12 1.08 2.68063e-07 + 14 0.96 0 + 18 0.957201 5.38018e-06 + 31 104.52 0.000502316 +---------------- Step 100 ----- CPU = 0.5630 (sec) ---------------- +TotEng = -5257.9973 KinEng = 1078.0556 Temp = 267.9664 +PotEng = -6336.0529 E_bond = 14.4828 E_angle = 43.4429 +E_dihed = 15.2569 E_impro = 2.3160 E_vdwl = 708.3266 +E_coul = 26786.6840 E_long = -33906.5620 Press = -648.6639 +---------------- Step 150 ----- CPU = 0.8510 (sec) ---------------- +TotEng = -5287.2845 KinEng = 1098.6036 Temp = 273.0739 +PotEng = -6385.8881 E_bond = 17.4924 E_angle = 32.8593 +E_dihed = 15.1623 E_impro = 1.6522 E_vdwl = 736.9685 +E_coul = 26717.2583 E_long = -33907.2812 Press = -333.1895 +SHAKE stats (type/ave/delta) on step 200 + 4 1.111 2.18836e-07 + 6 0.997 1.50856e-07 + 8 1.08 6.58343e-08 + 10 1.111 5.55349e-07 + 12 1.08 1.99243e-07 + 14 0.96 0 + 18 0.957201 3.59666e-06 + 31 104.52 0.000388184 +---------------- Step 200 ----- CPU = 1.1296 (sec) ---------------- +TotEng = -5308.4528 KinEng = 1100.5056 Temp = 273.5467 +PotEng = -6408.9584 E_bond = 18.2714 E_angle = 33.3035 +E_dihed = 16.8150 E_impro = 2.6053 E_vdwl = 686.3261 +E_coul = 26736.1131 E_long = -33902.3928 Press = -1470.3869 +---------------- Step 250 ----- CPU = 1.4237 (sec) ---------------- +TotEng = -5294.1808 KinEng = 1071.1623 Temp = 266.2530 +PotEng = -6365.3431 E_bond = 14.2022 E_angle = 39.1953 +E_dihed = 19.4555 E_impro = 3.1387 E_vdwl = 753.5412 +E_coul = 26713.8465 E_long = -33908.7226 Press = -188.8075 +SHAKE stats (type/ave/delta) on step 300 + 4 1.111 3.78266e-06 + 6 0.997001 3.50139e-06 + 8 1.08 2.09322e-06 + 10 1.111 5.6433e-06 + 12 1.08 2.10401e-06 + 14 0.96 0 + 18 0.957202 7.6799e-06 + 31 104.52 0.000806335 +---------------- Step 300 ----- CPU = 1.7161 (sec) ---------------- +TotEng = -5251.4350 KinEng = 1123.6255 Temp = 279.2935 +PotEng = -6375.0605 E_bond = 14.2249 E_angle = 38.4712 +E_dihed = 18.1324 E_impro = 2.3700 E_vdwl = 715.4558 +E_coul = 26745.4101 E_long = -33909.1248 Press = -469.5428 +Loop time of 1.71616 on 4 procs for 300 steps with 2004 atoms + +Pair time (%) = 1.18558 (69.0834) +Bond time (%) = 0.00336462 (0.196056) +Kspce time (%) = 0.247925 (14.4465) +Neigh time (%) = 0.158655 (9.24477) +Comm time (%) = 0.0626211 (3.64892) +Outpt time (%) = 0.000257373 (0.0149971) +Other time (%) = 0.0577542 (3.36533) + +FFT time (% of Kspce) = 0.0315048 (12.7074) +FFT Gflps 3d (1d only) = 5.22186 11.7303 + +Nlocal: 501 ave 508 max 490 min +Histogram: 1 0 0 0 0 0 1 1 0 1 +Nghost: 6586.25 ave 6628 max 6548 min +Histogram: 1 0 1 0 0 0 1 0 0 1 +Neighs: 177007 ave 180562 max 170212 min +Histogram: 1 0 0 0 0 0 0 1 1 1 + +Total # of neighbors = 708028 +Ave neighs/atom = 353.307 +Ave special neighs/atom = 2.34032 +Neighbor list builds = 26 +Dangerous builds = 0 + diff --git a/examples/peri/log.peri.18Feb13.linux.1 b/examples/peri/log.peri.18Feb13.linux.1 new file mode 100644 index 000000000..6a0119609 --- /dev/null +++ b/examples/peri/log.peri.18Feb13.linux.1 @@ -0,0 +1,84 @@ +LAMMPS (18 Feb 2013) +# small Peridynamic cylinder hit by projectile + +units si +boundary s s s +atom_style peri +atom_modify map array +neighbor 0.0010 bin + +# small target + +lattice sc 0.0005 +Lattice spacing in x,y,z = 0.0005 0.0005 0.0005 +region target cylinder y 0.0 0.0 0.0050 -0.0050 0.0 units box +create_box 1 target +Created orthogonal box = (-0.005 -0.005 -0.005) to (0.005 0 0.005) + 1 by 1 by 1 MPI processor grid +create_atoms 1 region target +Created 3487 atoms + +pair_style peri/pmb +pair_coeff * * 1.6863e22 0.0015001 0.0005 0.25 +set group all density 2200 + 3487 settings made for density +set group all volume 1.25e-10 + 3487 settings made for volume +velocity all set 0.0 0.0 0.0 sum no units box +fix 1 all nve + +# spherical indenter to shatter target + +variable y0 equal 0.00155 +variable vy equal -100 +variable y equal "v_y0 + step*dt*v_vy" + +fix 2 all indent 1e17 sphere 0.0000 v_y 0.0000 0.0015 units box + +compute 1 all damage/atom +timestep 1.0e-7 +thermo 100 + +#dump 1 all custom 100 dump.peri id type x y z c_1 + +#dump 1 all image 50 image.*.jpg type type # axes yes 0.8 0.02 view 80 -30 adiam 0.0006 +#dump_modify 1 pad 4 + +run 1000 +Peridynamic bonds: + total # of bonds = 335966 + bonds/atom = 96.3482 +Memory usage per processor = 24.2471 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 0 0 0 0 0 5.0030006e-07 + 100 1.7890585e+24 552721.8 0 681881.47 1.7210968e+11 5.0030006e-07 + 200 1.3549879e+27 3097027.6 0 1.0091931e+08 1.1829272e+14 5.5130066e-07 + 300 3.3009625e+27 6331254.8 0 2.4464163e+08 1.9647265e+14 8.0862953e-07 + 400 3.815184e+27 6225081.7 0 2.8165928e+08 1.8189267e+14 1.0095118e-06 + 500 4.2580877e+27 20212686 0 3.2762196e+08 1.6249923e+14 1.2611723e-06 + 600 5.5126512e+27 30861342 0 4.2884284e+08 1.7320038e+14 1.531873e-06 + 700 1.1807414e+28 23119941 0 8.7554687e+08 2.9477434e+14 1.9278632e-06 + 800 1.2424839e+28 2407365.2 0 8.994088e+08 2.3787786e+14 2.5138992e-06 + 900 1.2358398e+28 4532421.1 0 8.9673716e+08 1.9097317e+14 3.1145903e-06 + 1000 1.2341036e+28 3219688.2 0 8.9417102e+08 1.596857e+14 3.7196039e-06 +Loop time of 20.46 on 1 procs for 1000 steps with 3487 atoms + +Pair time (%) = 19.7808 (96.6808) +Neigh time (%) = 0.563618 (2.75474) +Comm time (%) = 0.0018146 (0.00886905) +Outpt time (%) = 0.000224829 (0.00109887) +Other time (%) = 0.113445 (0.554473) + +Nlocal: 3487 ave 3487 max 3487 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 567135 ave 567135 max 567135 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 1.20908e+06 ave 1.20908e+06 max 1.20908e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1209076 +Ave neighs/atom = 346.738 +Neighbor list builds = 46 +Dangerous builds = 0 diff --git a/examples/peri/log.peri.18Feb13.linux.4 b/examples/peri/log.peri.18Feb13.linux.4 new file mode 100644 index 000000000..384efb394 --- /dev/null +++ b/examples/peri/log.peri.18Feb13.linux.4 @@ -0,0 +1,84 @@ +LAMMPS (18 Feb 2013) +# small Peridynamic cylinder hit by projectile + +units si +boundary s s s +atom_style peri +atom_modify map array +neighbor 0.0010 bin + +# small target + +lattice sc 0.0005 +Lattice spacing in x,y,z = 0.0005 0.0005 0.0005 +region target cylinder y 0.0 0.0 0.0050 -0.0050 0.0 units box +create_box 1 target +Created orthogonal box = (-0.005 -0.005 -0.005) to (0.005 0 0.005) + 2 by 1 by 2 MPI processor grid +create_atoms 1 region target +Created 3487 atoms + +pair_style peri/pmb +pair_coeff * * 1.6863e22 0.0015001 0.0005 0.25 +set group all density 2200 + 3487 settings made for density +set group all volume 1.25e-10 + 3487 settings made for volume +velocity all set 0.0 0.0 0.0 sum no units box +fix 1 all nve + +# spherical indenter to shatter target + +variable y0 equal 0.00155 +variable vy equal -100 +variable y equal "v_y0 + step*dt*v_vy" + +fix 2 all indent 1e17 sphere 0.0000 v_y 0.0000 0.0015 units box + +compute 1 all damage/atom +timestep 1.0e-7 +thermo 100 + +#dump 1 all custom 100 dump.peri id type x y z c_1 + +#dump 1 all image 50 image.*.jpg type type # axes yes 0.8 0.02 view 80 -30 adiam 0.0006 +#dump_modify 1 pad 4 + +run 1000 +Peridynamic bonds: + total # of bonds = 335966 + bonds/atom = 96.3482 +Memory usage per processor = 18.744 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 0 0 0 0 0 5.0030006e-07 + 100 1.7890585e+24 552721.8 0 681881.47 1.7210968e+11 5.0030006e-07 + 200 1.3549879e+27 3097027.6 0 1.0091931e+08 1.1829272e+14 5.5130066e-07 + 300 3.3009625e+27 6331254.8 0 2.4464163e+08 1.9647265e+14 8.0862953e-07 + 400 3.815184e+27 6225081.7 0 2.8165928e+08 1.8189267e+14 1.0095118e-06 + 500 4.2580877e+27 20212686 0 3.2762196e+08 1.6249923e+14 1.2611723e-06 + 600 5.5126512e+27 30861342 0 4.2884284e+08 1.7320038e+14 1.531873e-06 + 700 1.1807414e+28 23119941 0 8.7554687e+08 2.9477434e+14 1.9278632e-06 + 800 1.2424839e+28 2407365.3 0 8.994088e+08 2.3787786e+14 2.5138992e-06 + 900 1.2358398e+28 4532419.8 0 8.9673716e+08 1.9097317e+14 3.1145903e-06 + 1000 1.2341036e+28 3219727.8 0 8.9417105e+08 1.596857e+14 3.7196039e-06 +Loop time of 5.76524 on 4 procs for 1000 steps with 3487 atoms + +Pair time (%) = 4.99867 (86.7035) +Neigh time (%) = 0.14311 (2.48229) +Comm time (%) = 0.577355 (10.0144) +Outpt time (%) = 0.000337362 (0.00585166) +Other time (%) = 0.0457699 (0.793894) + +Nlocal: 871.75 ave 910 max 835 min +Histogram: 1 0 0 0 2 0 0 0 0 1 +Nghost: 1343.25 ave 1380 max 1305 min +Histogram: 1 0 0 0 0 2 0 0 0 1 +Neighs: 141784 ave 170146 max 116083 min +Histogram: 1 1 0 0 0 0 0 1 0 1 +FullNghs: 302269 ave 346070 max 260820 min +Histogram: 1 0 0 0 2 0 0 0 0 1 + +Total # of neighbors = 1209076 +Ave neighs/atom = 346.738 +Neighbor list builds = 46 +Dangerous builds = 0 diff --git a/examples/pour/log.pour.18Feb13.linux.1 b/examples/pour/log.pour.18Feb13.linux.1 new file mode 100644 index 000000000..79f10c20d --- /dev/null +++ b/examples/pour/log.pour.18Feb13.linux.1 @@ -0,0 +1,144 @@ +LAMMPS (18 Feb 2013) +# Pour granular particles into chute container, then induce flow + +atom_style sphere +boundary p p fm +newton off +communicate single vel yes + +region reg block -10 10 -10 10 -0.5 16 units box +create_box 1 reg +Created orthogonal box = (-10 -10 -0.5) to (10 10 16) + 1 by 1 by 1 MPI processor grid + +neighbor 0.2 bin +neigh_modify delay 0 + +# IMPORTANT NOTE: these values of stiffness (2000) and timestep (0.001) +# are used in this example file to produce a quick simulation and movie. +# More appropriate values for realistic simulations would be +# k = 2.0e5 and dt = 0.0001, as in bench/in.chute. + +pair_style gran/hooke/history 2000.0 NULL 50.0 NULL 0.5 0 +pair_coeff * * + +timestep 0.001 + +fix 1 all nve/sphere +fix 2 all gravity 1.0 spherical 0.0 -180.0 +fix zlower all wall/gran 2000.0 NULL 50.0 NULL 0.5 0 zplane 0.0 2000.0 + +region slab block -9.0 9.0 -9.0 9.0 10.0 15.0 units box +fix ins all pour 3000 1 300719 vol 0.13 50 region slab +Particle insertion: 402 every 3162 steps, 3000 by step 22135 + +compute 1 all erotate/sphere +thermo_style custom step atoms ke c_1 vol +thermo 1000 +thermo_modify lost ignore norm no +compute_modify thermo_temp dynamic yes + +#dump id all atom 1000 dump.pour + +#dump 1 all image 1000 image.*.jpg type type # axes yes 0.8 0.02 view 80 -30 +#dump_modify 1 pad 5 + +run 25000 +Memory usage per processor = 9.46169 Mbytes +Step Atoms KinEng 1 Volume + 0 0 -0 0 6600 + 1000 402 779.98578 0 6600 + 2000 402 1424.4252 0 6600 + 3000 402 1425.0863 12.9927 6600 + 4000 804 1724.8532 47.325647 6600 + 5000 804 1598.6681 64.779741 6600 + 6000 804 1364.8231 61.75911 6600 + 7000 1206 1519.7287 69.028648 6600 + 8000 1206 1409.6162 62.604936 6600 + 9000 1206 1243.5299 53.012812 6600 + 10000 1608 1400.2632 57.300035 6600 + 11000 1608 1226.4327 53.185401 6600 + 12000 1608 1190.754 41.207269 6600 + 13000 2010 1309.6301 51.508727 6600 + 14000 2010 1182.74 46.857423 6600 + 15000 2010 985.17177 43.141534 6600 + 16000 2412 1041.1301 47.314349 6600 + 17000 2412 1038.3663 39.508439 6600 + 18000 2412 916.06571 39.312699 6600 + 19000 2814 1021.9901 42.073133 6600 + 20000 2814 959.466 41.811414 6600 + 21000 2814 761.2927 41.364383 6600 + 22000 2814 521.07124 40.192029 6600 + 23000 3000 423.49186 37.34074 6600 + 24000 3000 362.28297 22.586628 6600 + 25000 3000 223.45694 22.976343 6600 +Loop time of 9.28813 on 1 procs for 25000 steps with 3000 atoms + +Pair time (%) = 5.36181 (57.7276) +Neigh time (%) = 1.04765 (11.2794) +Comm time (%) = 0.25077 (2.6999) +Outpt time (%) = 0.000460148 (0.00495415) +Other time (%) = 2.62743 (28.2881) + +Nlocal: 3000 ave 3000 max 3000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 669 ave 669 max 669 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 13650 ave 13650 max 13650 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 13650 +Ave neighs/atom = 4.55 +Neighbor list builds = 1153 +Dangerous builds = 0 + +unfix ins +fix 2 all gravity 1.0 chute 26.0 +run 25000 +Memory usage per processor = 10.2619 Mbytes +Step Atoms KinEng 1 Volume + 25000 3000 223.45694 22.976343 6600 + 26000 3000 113.473 17.666374 6600 + 27000 3000 102.76936 12.540567 6600 + 28000 3000 179.07068 11.501122 6600 + 29000 3000 289.11251 14.028808 6600 + 30000 3000 461.92265 17.681677 6600 + 31000 3000 710.67032 23.209353 6600 + 32000 3000 991.22981 30.179598 6600 + 33000 3000 1366.0205 36.321028 6600 + 34000 3000 1817.0366 45.963988 6600 + 35000 3000 2329.5052 51.957397 6600 + 36000 3000 2938.7862 59.654677 6600 + 37000 3000 3662.828 70.399596 6600 + 38000 3000 4375.2295 78.906063 6600 + 39000 3000 5250.4031 92.018452 6600 + 40000 3000 6032.6969 100.23325 6600 + 41000 3000 7053.8661 115.73204 6600 + 42000 3000 8063.1636 122.38643 6600 + 43000 3000 9181.8348 143.39138 6600 + 44000 3000 10270.31 149.34715 6600 + 45000 3000 11434.53 161.47217 6600 + 46000 3000 12731.277 171.19811 6600 + 47000 3000 13938.907 170.91903 6600 + 48000 3000 15244.449 192.6018 6600 + 49000 3000 16627.76 195.3851 6600 + 50000 3000 17863.962 213.64088 6600 +Loop time of 18.2656 on 1 procs for 25000 steps with 3000 atoms + +Pair time (%) = 11.864 (64.9527) +Neigh time (%) = 1.57208 (8.60681) +Comm time (%) = 0.539768 (2.95511) +Outpt time (%) = 0.000703335 (0.0038506) +Other time (%) = 4.28904 (23.4816) + +Nlocal: 3000 ave 3000 max 3000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 755 ave 755 max 755 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 13875 ave 13875 max 13875 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 13875 +Ave neighs/atom = 4.625 +Neighbor list builds = 803 +Dangerous builds = 0 diff --git a/examples/pour/log.pour.18Feb13.linux.4 b/examples/pour/log.pour.18Feb13.linux.4 new file mode 100644 index 000000000..1113dcfc5 --- /dev/null +++ b/examples/pour/log.pour.18Feb13.linux.4 @@ -0,0 +1,144 @@ +LAMMPS (18 Feb 2013) +# Pour granular particles into chute container, then induce flow + +atom_style sphere +boundary p p fm +newton off +communicate single vel yes + +region reg block -10 10 -10 10 -0.5 16 units box +create_box 1 reg +Created orthogonal box = (-10 -10 -0.5) to (10 10 16) + 2 by 2 by 1 MPI processor grid + +neighbor 0.2 bin +neigh_modify delay 0 + +# IMPORTANT NOTE: these values of stiffness (2000) and timestep (0.001) +# are used in this example file to produce a quick simulation and movie. +# More appropriate values for realistic simulations would be +# k = 2.0e5 and dt = 0.0001, as in bench/in.chute. + +pair_style gran/hooke/history 2000.0 NULL 50.0 NULL 0.5 0 +pair_coeff * * + +timestep 0.001 + +fix 1 all nve/sphere +fix 2 all gravity 1.0 spherical 0.0 -180.0 +fix zlower all wall/gran 2000.0 NULL 50.0 NULL 0.5 0 zplane 0.0 2000.0 + +region slab block -9.0 9.0 -9.0 9.0 10.0 15.0 units box +fix ins all pour 3000 1 300719 vol 0.13 50 region slab +Particle insertion: 402 every 3162 steps, 3000 by step 22135 + +compute 1 all erotate/sphere +thermo_style custom step atoms ke c_1 vol +thermo 1000 +thermo_modify lost ignore norm no +compute_modify thermo_temp dynamic yes + +#dump id all atom 1000 dump.pour + +#dump 1 all image 1000 image.*.jpg type type # axes yes 0.8 0.02 view 80 -30 +#dump_modify 1 pad 5 + +run 25000 +Memory usage per processor = 9.33682 Mbytes +Step Atoms KinEng 1 Volume + 0 0 -0 0 6600 + 1000 402 779.98578 0 6600 + 2000 402 1424.4252 0 6600 + 3000 402 1425.0863 12.9927 6600 + 4000 804 1724.8627 47.36161 6600 + 5000 804 1599.9516 63.808734 6600 + 6000 804 1359.1774 63.495338 6600 + 7000 1206 1532.7896 68.602762 6600 + 8000 1206 1403.0157 62.695772 6600 + 9000 1206 1247.1412 52.224384 6600 + 10000 1608 1386.1699 50.718814 6600 + 11000 1608 1228.7495 56.267861 6600 + 12000 1608 1189.1544 43.443594 6600 + 13000 2010 1317.573 51.491142 6600 + 14000 2010 1185.3306 43.927099 6600 + 15000 2010 985.99454 42.308206 6600 + 16000 2412 1044.9221 43.454386 6600 + 17000 2412 1039.7494 36.063243 6600 + 18000 2412 911.55352 38.525857 6600 + 19000 2814 1013.9593 33.512188 6600 + 20000 2814 959.68861 39.700347 6600 + 21000 2814 744.30153 45.796008 6600 + 22000 2814 518.78148 40.865035 6600 + 23000 3000 418.32473 34.643341 6600 + 24000 3000 364.52165 21.06497 6600 + 25000 3000 216.23449 24.600132 6600 +Loop time of 2.82073 on 4 procs for 25000 steps with 3000 atoms + +Pair time (%) = 1.36596 (48.4257) +Neigh time (%) = 0.273009 (9.67867) +Comm time (%) = 0.360224 (12.7706) +Outpt time (%) = 0.000543416 (0.0192651) +Other time (%) = 0.820993 (29.1057) + +Nlocal: 750 ave 760 max 738 min +Histogram: 1 0 0 0 0 1 1 0 0 1 +Nghost: 388 ave 390 max 387 min +Histogram: 2 0 0 1 0 0 0 0 0 1 +Neighs: 3566.5 ave 3594 max 3538 min +Histogram: 1 0 1 0 0 0 0 0 1 1 + +Total # of neighbors = 14266 +Ave neighs/atom = 4.75533 +Neighbor list builds = 1153 +Dangerous builds = 0 + +unfix ins +fix 2 all gravity 1.0 chute 26.0 +run 25000 +Memory usage per processor = 10.1159 Mbytes +Step Atoms KinEng 1 Volume + 25000 3000 216.23449 24.600132 6600 + 26000 3000 108.39805 20.034719 6600 + 27000 3000 103.08805 11.62627 6600 + 28000 3000 193.88384 11.945176 6600 + 29000 3000 320.96581 14.507685 6600 + 30000 3000 490.74134 19.09055 6600 + 31000 3000 755.89878 24.20335 6600 + 32000 3000 1093.7602 32.036876 6600 + 33000 3000 1447.6165 37.970427 6600 + 34000 3000 1879.1719 41.830611 6600 + 35000 3000 2350.6451 54.069915 6600 + 36000 3000 2943.3616 63.590846 6600 + 37000 3000 3655.4973 69.25479 6600 + 38000 3000 4351.899 72.183547 6600 + 39000 3000 5056.2313 81.96612 6600 + 40000 3000 5833.5917 101.79198 6600 + 41000 3000 6698.392 107.53934 6600 + 42000 3000 7602.7265 119.87878 6600 + 43000 3000 8669.6298 134.41156 6600 + 44000 3000 9749.5781 144.67 6600 + 45000 3000 10835.643 160.22694 6600 + 46000 3000 11992.67 155.62346 6600 + 47000 3000 13262.167 178.56213 6600 + 48000 3000 14489.853 198.13017 6600 + 49000 3000 15940.443 200.18228 6600 + 50000 3000 17238.955 209.40216 6600 +Loop time of 5.38506 on 4 procs for 25000 steps with 3000 atoms + +Pair time (%) = 3.04231 (56.4954) +Neigh time (%) = 0.41015 (7.61644) +Comm time (%) = 0.572889 (10.6385) +Outpt time (%) = 0.000714064 (0.0132601) +Other time (%) = 1.359 (25.2364) + +Nlocal: 750 ave 755 max 744 min +Histogram: 1 0 0 1 0 0 0 0 1 1 +Nghost: 405.25 ave 416 max 400 min +Histogram: 2 0 1 0 0 0 0 0 0 1 +Neighs: 3625.5 ave 3698 max 3577 min +Histogram: 1 0 1 1 0 0 0 0 0 1 + +Total # of neighbors = 14502 +Ave neighs/atom = 4.834 +Neighbor list builds = 807 +Dangerous builds = 0 diff --git a/examples/pour/log.pour.2d.18Feb13.linux.1 b/examples/pour/log.pour.2d.18Feb13.linux.1 new file mode 100644 index 000000000..b9d3c164f --- /dev/null +++ b/examples/pour/log.pour.2d.18Feb13.linux.1 @@ -0,0 +1,97 @@ +LAMMPS (18 Feb 2013) +# Pour 2d granular particles into container + +dimension 2 +atom_style sphere +boundary f fm p +newton off +communicate single vel yes + +region reg block 0 100 0 50 -0.5 0.5 units box +create_box 1 reg +Created orthogonal box = (0 0 -0.5) to (100 50 0.5) + 1 by 1 by 1 MPI processor grid + +neighbor 0.2 bin +neigh_modify delay 0 + +# IMPORTANT NOTE: these values of stiffness (4000) and timestep (0.001) +# are used in this example file to produce a quick simulation and movie. +# More appropriate values for realistic simulations would be +# k = 4.0e5 and dt = 0.0001, as in bench/in.chute (if it were Hertzian). + +pair_style gran/hertz/history 4000.0 NULL 100.0 NULL 0.5 0 +pair_coeff * * + +timestep 0.001 + +fix 1 all nve/sphere +fix 2 all gravity 1.0 spherical 0.0 -180.0 +fix xwalls all wall/gran 4000.0 NULL 100.0 NULL 0 1 xplane 0 100 +fix ywalls all wall/gran 4000.0 NULL 100.0 NULL 0 1 yplane 0 NULL + +region slab block 1.0 99.0 30 34.5 -0.5 0.5 units box +fix ins all pour 1000 1 4767548 vol 0.4 10 diam 0.5 1.0 region slab +Particle insertion: 224 every 3000 steps, 1000 by step 12001 + +fix 3 all enforce2d + +compute 1 all erotate/sphere +thermo_style custom step atoms ke c_1 vol +thermo 1000 +thermo_modify lost ignore norm no +compute_modify thermo_temp dynamic yes + +#dump id all atom 250 dump.pour + +#dump 1 all image 500 image.*.jpg type type # zoom 1.6 adiam 1.5 +#dump_modify 1 pad 5 + +run 25000 +Memory usage per processor = 9.58 Mbytes +Step Atoms KinEng 1 Volume + 0 0 -0 0 5000 + 1000 224 185.87695 0 5000 + 2000 224 348.08417 0 5000 + 3000 224 565.2162 0 5000 + 4000 448 1042.9716 0 5000 + 5000 448 1542.0614 0 5000 + 6000 448 1766.5136 41.192729 5000 + 7000 672 1846.4596 67.352592 5000 + 8000 672 1814.3429 92.898167 5000 + 9000 672 1662.3643 111.88767 5000 + 10000 896 1654.7184 91.390546 5000 + 11000 896 1532.7703 69.886692 5000 + 12000 896 1470.9688 66.246593 5000 + 13000 1000 1471.1825 60.129537 5000 + 14000 1000 1355.6479 59.801716 5000 + 15000 1000 1132.1071 52.624027 5000 + 16000 1000 773.40416 42.626873 5000 + 17000 1000 461.51805 37.889877 5000 + 18000 1000 338.7731 28.037959 5000 + 19000 1000 166.73672 26.940654 5000 + 20000 1000 45.061374 18.328659 5000 + 21000 1000 24.350861 10.312694 5000 + 22000 1000 18.811191 8.8044879 5000 + 23000 1000 15.483854 5.3046832 5000 + 24000 1000 11.962946 5.0549062 5000 + 25000 1000 9.0369801 3.2724609 5000 +Loop time of 2.88655 on 1 procs for 25000 steps with 1000 atoms + +Pair time (%) = 1.22176 (42.3259) +Neigh time (%) = 0.303655 (10.5196) +Comm time (%) = 0.0110941 (0.384337) +Outpt time (%) = 0.000306368 (0.0106136) +Other time (%) = 1.34974 (46.7595) + +Nlocal: 1000 ave 1000 max 1000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 2330 ave 2330 max 2330 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 2330 +Ave neighs/atom = 2.33 +Neighbor list builds = 2001 +Dangerous builds = 0 diff --git a/examples/pour/log.pour.2d.18Feb13.linux.4 b/examples/pour/log.pour.2d.18Feb13.linux.4 new file mode 100644 index 000000000..aef18d31d --- /dev/null +++ b/examples/pour/log.pour.2d.18Feb13.linux.4 @@ -0,0 +1,97 @@ +LAMMPS (18 Feb 2013) +# Pour 2d granular particles into container + +dimension 2 +atom_style sphere +boundary f fm p +newton off +communicate single vel yes + +region reg block 0 100 0 50 -0.5 0.5 units box +create_box 1 reg +Created orthogonal box = (0 0 -0.5) to (100 50 0.5) + 4 by 1 by 1 MPI processor grid + +neighbor 0.2 bin +neigh_modify delay 0 + +# IMPORTANT NOTE: these values of stiffness (4000) and timestep (0.001) +# are used in this example file to produce a quick simulation and movie. +# More appropriate values for realistic simulations would be +# k = 4.0e5 and dt = 0.0001, as in bench/in.chute (if it were Hertzian). + +pair_style gran/hertz/history 4000.0 NULL 100.0 NULL 0.5 0 +pair_coeff * * + +timestep 0.001 + +fix 1 all nve/sphere +fix 2 all gravity 1.0 spherical 0.0 -180.0 +fix xwalls all wall/gran 4000.0 NULL 100.0 NULL 0 1 xplane 0 100 +fix ywalls all wall/gran 4000.0 NULL 100.0 NULL 0 1 yplane 0 NULL + +region slab block 1.0 99.0 30 34.5 -0.5 0.5 units box +fix ins all pour 1000 1 4767548 vol 0.4 10 diam 0.5 1.0 region slab +Particle insertion: 224 every 3000 steps, 1000 by step 12001 + +fix 3 all enforce2d + +compute 1 all erotate/sphere +thermo_style custom step atoms ke c_1 vol +thermo 1000 +thermo_modify lost ignore norm no +compute_modify thermo_temp dynamic yes + +#dump id all atom 250 dump.pour + +#dump 1 all image 500 image.*.jpg type type # zoom 1.6 adiam 1.5 +#dump_modify 1 pad 5 + +run 25000 +Memory usage per processor = 9.54554 Mbytes +Step Atoms KinEng 1 Volume + 0 0 -0 0 5000 + 1000 224 185.87695 0 5000 + 2000 224 348.08417 0 5000 + 3000 224 565.2162 0 5000 + 4000 448 1042.9716 0 5000 + 5000 448 1542.0614 0 5000 + 6000 448 1766.5136 41.192729 5000 + 7000 672 1846.4596 67.352592 5000 + 8000 672 1814.3429 92.898167 5000 + 9000 672 1662.3643 111.88767 5000 + 10000 896 1652.8654 91.325153 5000 + 11000 896 1541.4417 70.862864 5000 + 12000 896 1474.3165 61.956769 5000 + 13000 1000 1463.9007 59.436066 5000 + 14000 1000 1355.973 51.999639 5000 + 15000 1000 1130.5891 49.13995 5000 + 16000 1000 787.89487 46.05549 5000 + 17000 1000 462.83858 40.678165 5000 + 18000 1000 325.64118 32.743319 5000 + 19000 1000 155.22607 30.549487 5000 + 20000 1000 43.494925 22.262581 5000 + 21000 1000 23.694914 15.061018 5000 + 22000 1000 20.580126 10.477019 5000 + 23000 1000 16.06558 7.3034265 5000 + 24000 1000 12.026429 6.0665971 5000 + 25000 1000 11.818403 5.4542268 5000 +Loop time of 0.908638 on 4 procs for 25000 steps with 1000 atoms + +Pair time (%) = 0.304472 (33.5086) +Neigh time (%) = 0.0796848 (8.76969) +Comm time (%) = 0.0719426 (7.91763) +Outpt time (%) = 0.000483155 (0.0531735) +Other time (%) = 0.452056 (49.7509) + +Nlocal: 250 ave 252 max 248 min +Histogram: 1 0 1 0 0 0 0 1 0 1 +Nghost: 18 ave 25 max 12 min +Histogram: 1 1 0 0 0 0 1 0 0 1 +Neighs: 604.25 ave 614 max 589 min +Histogram: 1 0 0 0 1 0 0 0 0 2 + +Total # of neighbors = 2417 +Ave neighs/atom = 2.417 +Neighbor list builds = 2023 +Dangerous builds = 0 diff --git a/examples/prd/log.prd.0.18Feb13.linux.4 b/examples/prd/log.prd.0.18Feb13.linux.4 new file mode 100644 index 000000000..d83bfe8c1 --- /dev/null +++ b/examples/prd/log.prd.0.18Feb13.linux.4 @@ -0,0 +1,631 @@ +LAMMPS (18 Feb 2013) +Processor partition = 0 +# Parallel replica dynamics model for a single vacancy in bulk Si +# events occur when a neighboring atom diffuses to the vacant site +# run this on multiple partitions as +# mpirun -np 4 lmp_g++ -partition 4x1 -in in.prd + +#log none + +units metal + +atom_style atomic +atom_modify map array +boundary p p p +atom_modify sort 0 0.0 + +# temperature + +variable t equal 1800.0 + +# coordination number cutoff + +variable r equal 2.835 + +# minimization parameters + +variable etol equal 1.0e-5 +variable ftol equal 1.0e-5 +variable maxiter equal 100 +variable maxeval equal 100 +variable dmax equal 1.0e-1 + +# diamond unit cell + +variable a equal 5.431 +lattice custom $a a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25 +lattice custom 5.4310000000000000497 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25 +Lattice spacing in x,y,z = 5.431 5.431 5.431 + +region myreg block 0 4 0 4 0 4 +create_box 1 myreg +Created orthogonal box = (0 0 0) to (21.724 21.724 21.724) + 1 by 1 by 1 MPI processor grid +create_atoms 1 region myreg +Created 512 atoms + +mass 1 28.06 + +group Si type 1 +512 atoms in group Si + +velocity all create $t 5287287 mom yes rot yes dist gaussian +velocity all create 1800 5287287 mom yes rot yes dist gaussian + +# make a vacancy + +group del id 300 +1 atoms in group del +delete_atoms group del +Deleted 1 atoms, new total = 511 + +pair_style sw +pair_coeff * * Si.sw Si + +thermo 10 + +fix 1 all nvt temp $t $t 0.1 +fix 1 all nvt temp 1800 $t 0.1 +fix 1 all nvt temp 1800 1800 0.1 + +timestep 1.0e-3 +neighbor 1.0 bin +neigh_modify every 1 delay 10 check yes + +# equilibrate + +run 100 +Memory usage per processor = 2.0318 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1802.5039 -2211.666 0 -2092.8401 12351.692 + 10 996.01982 -2158.3093 0 -2092.649 14285.475 + 20 590.09928 -2131.1531 0 -2092.2521 12113.964 + 30 1033.01 -2159.2522 0 -2091.1534 6860.4116 + 40 724.76581 -2137.281 0 -2089.5025 5999.4372 + 50 489.66604 -2120.8082 0 -2088.5281 6403.4234 + 60 960.70653 -2150.7394 0 -2087.407 5687.324 + 70 908.41498 -2145.7665 0 -2085.8813 8220.9655 + 80 796.82286 -2137.1227 0 -2084.5941 11307.153 + 90 1245.9045 -2164.9841 0 -2082.8507 11282.071 + 100 1083.0647 -2152.0805 0 -2080.682 12015.018 +Loop time of 0.199255 on 1 procs for 100 steps with 511 atoms + +Pair time (%) = 0.19512 (97.9246) +Neigh time (%) = 0.00134087 (0.67294) +Comm time (%) = 0.000883102 (0.443202) +Outpt time (%) = 7.98702e-05 (0.0400844) +Other time (%) = 0.00183153 (0.91919) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 13996 ave 13996 max 13996 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 13996 +Ave neighs/atom = 27.3894 +Neighbor list builds = 2 +Dangerous builds = 0 + +# only output atoms near vacancy + +compute coord all coord/atom $r +compute coord all coord/atom 2.8349999999999999645 + +#dump events all custom 1 dump.prd id type x y z +#dump_modify events thresh c_coord != 4 + +compute patom all pe/atom +compute pe all reduce sum c_patom +compute satom all stress/atom +compute str all reduce sum c_satom[1] c_satom[2] c_satom[3] +variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol) + +thermo_style custom step temp pe c_pe press v_press + +compute 1 all event/displace 0.5 + +prd 2000 100 10 10 100 1 54985 temp $t min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform +prd 2000 100 10 10 100 1 54985 temp 1800 min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform +prd 2000 100 10 10 100 1 54985 temp 1800 min 1.0000000000000000818e-05 ${ftol} ${maxiter} ${maxeval} vel all uniform +prd 2000 100 10 10 100 1 54985 temp 1800 min 1.0000000000000000818e-05 1.0000000000000000818e-05 ${maxiter} ${maxeval} vel all uniform +prd 2000 100 10 10 100 1 54985 temp 1800 min 1.0000000000000000818e-05 1.0000000000000000818e-05 100 ${maxeval} vel all uniform +prd 2000 100 10 10 100 1 54985 temp 1800 min 1.0000000000000000818e-05 1.0000000000000000818e-05 100 100 vel all uniform +WARNING: Resetting reneighboring criteria during PRD (prd.cpp:201) +Memory usage per processor = 3.74842 Mbytes +Step Temp PotEng pe Press press + 100 1083.0647 -2152.0805 -2152.0805 12015.018 -12015.018 + 110 1083.0647 -2211.0684 -2211.0684 7372.2593 -7372.2593 + 119 1083.0647 -2211.6557 -2211.6557 7411.1722 -7411.1722 +Loop time of 0.054491 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 100 1083.0647 -2152.0805 -2152.0805 12015.018 -12015.018 + 110 1453.2509 -2126.4979 -2126.4979 16449.583 -16449.583 + 120 1640.3958 -2113.5727 -2113.5727 18469.616 -18469.616 + 130 1765.8167 -2109.1554 -2109.1554 19438.152 -19438.152 + 140 1727.5983 -2102.4557 -2102.4557 18703.763 -18703.763 + 150 1873.8652 -2105.5049 -2105.5049 18700.015 -18700.015 + 160 1740.1521 -2099.9445 -2099.9445 17850.695 -17850.695 + 170 1854.5372 -2101.9702 -2101.9702 17723.367 -17723.367 + 180 1788.5252 -2099.7644 -2099.7644 17796.757 -17796.757 + 190 1782.0313 -2097.2111 -2097.2111 17085.932 -17085.932 + 200 1761.1774 -2093.3215 -2093.3215 16509.756 -16509.756 +Loop time of 0.218751 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 100 1761.1774 -2093.3215 -2093.3215 16509.756 -16509.756 + 110 1739.6511 -2090.6077 -2090.6077 15948.63 -15948.63 + 120 1712.9864 -2087.5346 -2087.5346 16028.758 -16028.758 + 130 1632.023 -2080.8455 -2080.8455 16292.761 -16292.761 + 140 1733.3057 -2086.0742 -2086.0742 15090.31 -15090.31 + 150 1739.3938 -2084.9124 -2084.9124 15081.918 -15081.918 + 160 1656.2093 -2077.9071 -2077.9071 16611.003 -16611.003 + 170 1734.9792 -2081.5311 -2081.5311 16511.598 -16511.598 + 180 1867.0258 -2088.5786 -2088.5786 16517.663 -16517.663 + 190 1859.2979 -2086.5014 -2086.5014 15835.134 -15835.134 + 200 1868.7353 -2085.7395 -2085.7395 15039.302 -15039.302 +Loop time of 0.226467 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 200 1868.7353 -2085.7395 -2085.7395 15039.302 -15039.302 + 216 1868.7353 -2213.2677 -2213.2677 9444.9178 -9444.9178 +Loop time of 0.0422311 on 1 procs for 16 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 200 1868.7353 -2083.245 -2083.245 15572.348 -15572.348 + 210 1881.8867 -2082.857 -2082.857 15333.566 -15333.566 + 220 1935.757 -2085.3056 -2085.3056 15507.872 -15507.872 + 230 1912.3683 -2082.841 -2082.841 14338.661 -14338.661 + 240 1753.2588 -2071.6079 -2071.6079 13605.421 -13605.421 + 250 1728.2117 -2069.2341 -2069.2341 12820.588 -12820.588 + 260 1835.1212 -2075.4787 -2075.4787 11970.037 -11970.037 + 270 1760.8425 -2069.7609 -2069.7609 13431.399 -13431.399 + 280 1819.1145 -2072.7978 -2072.7978 13843.416 -13843.416 + 290 1931.6502 -2079.3975 -2079.3975 14257.316 -14257.316 + 300 1991.315 -2082.6543 -2082.6543 15669.782 -15669.782 +Loop time of 0.231256 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 300 1991.315 -2082.6543 -2082.6543 15669.782 -15669.782 + 318 1991.315 -2213.2946 -2213.2946 10290.671 -10290.671 +Loop time of 0.048367 on 1 procs for 18 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 300 1991.315 -2082.6543 -2082.6543 15669.782 -15669.782 + 310 1912.141 -2083.3513 -2083.3513 14100.457 -14100.457 + 320 1767.1362 -2080.7508 -2080.7508 13738.15 -13738.15 + 330 1893.2627 -2086.4709 -2086.4709 13308.437 -13308.437 + 340 1779.3615 -2084.7222 -2084.7222 11290.367 -11290.367 + 350 1840.5794 -2087.0052 -2087.0052 12245.306 -12245.306 + 360 1712.927 -2080.8869 -2080.8869 11630.287 -11630.287 + 370 1795.1829 -2080.1542 -2080.1542 11903.52 -11903.52 + 380 1828.9719 -2081.6588 -2081.6588 12611.779 -12611.779 + 390 1860.397 -2085.2626 -2085.2626 11645.979 -11645.979 + 400 1720.6814 -2079.6644 -2079.6644 10689.828 -10689.828 +Loop time of 0.231485 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 300 1720.6814 -2079.6644 -2079.6644 10689.828 -10689.828 + 310 1717.6388 -2079.0268 -2079.0268 10581.957 -10581.957 + 320 1789.9235 -2083.2531 -2083.2531 11258.441 -11258.441 + 330 1764.9794 -2081.0181 -2081.0181 11462.171 -11462.171 + 340 1726.7798 -2077.8759 -2077.8759 11685.977 -11685.977 + 350 1794.5158 -2081.6454 -2081.6454 11583.204 -11583.204 + 360 1808.19 -2081.8003 -2081.8003 12387.732 -12387.732 + 370 1858.3457 -2084.3825 -2084.3825 13197.68 -13197.68 + 380 1906.8872 -2086.92 -2086.92 13054.839 -13054.839 + 390 1848.16 -2082.5114 -2082.5114 13515.286 -13515.286 + 400 1820.8925 -2080.2663 -2080.2663 13488.79 -13488.79 +Loop time of 0.231938 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 400 1820.8925 -2080.2663 -2080.2663 13488.79 -13488.79 + 417 1820.8925 -2213.2897 -2213.2897 9117.3067 -9117.3067 +Loop time of 0.0437009 on 1 procs for 17 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 400 1820.8925 -2080.2663 -2080.2663 13488.79 -13488.79 + 410 1847.8771 -2081.6391 -2081.6391 12838.569 -12838.569 + 420 1782.8346 -2076.9831 -2076.9831 12294.226 -12294.226 + 430 1758.055 -2074.9742 -2074.9742 11409.107 -11409.107 + 440 1849.7159 -2080.6063 -2080.6063 11615.729 -11615.729 + 450 1869.1231 -2081.506 -2081.506 12455.826 -12455.826 + 460 1790.313 -2075.9994 -2075.9994 13049.633 -13049.633 + 470 1815.1995 -2077.3516 -2077.3516 13045.061 -13045.061 + 480 1880.6611 -2081.396 -2081.396 11970.764 -11970.764 + 490 1815.7853 -2076.9102 -2076.9102 12251.974 -12251.974 + 500 1864.8064 -2080.0034 -2080.0034 11181.614 -11181.614 +Loop time of 0.233857 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 500 1864.8064 -2080.0034 -2080.0034 11181.614 -11181.614 + 517 1864.8064 -2213.2124 -2213.2124 9411.2128 -9411.2128 +Loop time of 0.0432351 on 1 procs for 17 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 500 1864.8064 -2080.0034 -2080.0034 11181.614 -11181.614 + 510 1834.5308 -2077.9186 -2077.9186 12623.531 -12623.531 + 520 1821.9414 -2077.0496 -2077.0496 13905.708 -13905.708 + 530 1926.5524 -2083.9748 -2083.9748 14022.223 -14022.223 + 540 1900.0475 -2082.3932 -2082.3932 13519.516 -13519.516 + 550 1844.7474 -2079.0522 -2079.0522 13017.172 -13017.172 + 560 1851.9925 -2079.9135 -2079.9135 12830.136 -12830.136 + 570 1817.9413 -2078.1133 -2078.1133 12446.332 -12446.332 + 580 1765.4615 -2075.1011 -2075.1011 11172.734 -11172.734 + 590 1841.9645 -2080.5964 -2080.5964 11252.344 -11252.344 + 600 1832.5281 -2080.4681 -2080.4681 13212.158 -13212.158 +Loop time of 0.233282 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 600 1832.5281 -2080.4681 -2080.4681 13212.158 -13212.158 + 619 1832.5281 -2213.2705 -2213.2705 9195.2704 -9195.2704 +Loop time of 0.0451121 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 600 1832.5281 -2080.4681 -2080.4681 13212.158 -13212.158 + 610 1787.5429 -2078.0256 -2078.0256 13240.463 -13240.463 + 620 1823.7995 -2080.9486 -2080.9486 12375.051 -12375.051 + 630 1853.2062 -2083.4589 -2083.4589 12983.625 -12983.625 + 640 1834.2035 -2082.851 -2082.851 13067.13 -13067.13 + 650 1789.0195 -2080.5378 -2080.5378 12947.796 -12947.796 + 660 1805.2876 -2082.2756 -2082.2756 12528.317 -12528.317 + 670 1839.5253 -2085.2087 -2085.2087 12508.998 -12508.998 + 680 1819.135 -2084.6004 -2084.6004 12615.631 -12615.631 + 690 1742.0477 -2080.2199 -2080.2199 12867.541 -12867.541 + 700 1771.846 -2082.8491 -2082.8491 11627.605 -11627.605 +Loop time of 0.232503 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 700 1771.846 -2082.8491 -2082.8491 11627.605 -11627.605 + 716 1771.846 -2213.2414 -2213.2414 8780.9495 -8780.9495 +Loop time of 0.036931 on 1 procs for 16 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 700 1771.846 -2088.3939 -2088.3939 12152.346 -12152.346 + 710 1762.7562 -2088.4048 -2088.4048 11588.828 -11588.828 + 720 1677.307 -2083.3065 -2083.3065 10323.038 -10323.038 + 730 1638.8947 -2081.1322 -2081.1322 10662.708 -10662.708 + 740 1733.4188 -2087.5736 -2087.5736 11190.078 -11190.078 + 750 1745.235 -2088.4473 -2088.4473 12275.541 -12275.541 + 760 1799.948 -2092.108 -2092.108 13287.26 -13287.26 + 770 1805.9054 -2092.5319 -2092.5319 14221.436 -14221.436 + 780 1802.4038 -2092.3583 -2092.3583 13453.411 -13453.411 + 790 1728.5017 -2087.5173 -2087.5173 12749.412 -12749.412 + 800 1695.7727 -2085.3213 -2085.3213 12245.9 -12245.9 +Loop time of 0.230922 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 800 1695.7727 -2085.3213 -2085.3213 12245.9 -12245.9 + 817 1695.7727 -2213.2643 -2213.2643 8256.0666 -8256.0666 +Loop time of 0.0461409 on 1 procs for 17 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 800 1695.7727 -2085.3213 -2085.3213 12245.9 -12245.9 + 810 1723.8878 -2077.4775 -2077.4775 14056.576 -14056.576 + 820 1819.4569 -2078.5591 -2078.5591 14126.224 -14126.224 + 830 1857.684 -2082.1666 -2082.1666 13988.119 -13988.119 + 840 1817.2451 -2083.1231 -2083.1231 13507.31 -13507.31 + 850 1801.7367 -2083.0485 -2083.0485 13398.987 -13398.987 + 860 1800.2129 -2082.8677 -2082.8677 13538.068 -13538.068 + 870 1829.4598 -2084.6232 -2084.6232 13353.506 -13353.506 + 880 1713.8058 -2078.7287 -2078.7287 12668.351 -12668.351 + 890 1801.1051 -2078.5303 -2078.5303 12620.955 -12620.955 + 900 1878.837 -2083.4562 -2083.4562 12162.469 -12162.469 +Loop time of 0.232426 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 800 1878.837 -2083.4562 -2083.4562 12162.469 -12162.469 + 810 1875.9494 -2083.067 -2083.067 12404.086 -12404.086 + 820 1765.2324 -2075.6435 -2075.6435 12708.749 -12708.749 + 830 1805.1712 -2078.1447 -2078.1447 12187.198 -12187.198 + 840 1899.9714 -2084.2726 -2084.2726 12555.644 -12555.644 + 850 1823.6926 -2079.2062 -2079.2062 12933.086 -12933.086 + 860 1809.2646 -2078.2623 -2078.2623 11742.131 -11742.131 + 870 1909.7967 -2084.9627 -2084.9627 11229.754 -11229.754 + 880 1764.4244 -2075.5143 -2075.5143 11457.095 -11457.095 + 890 1771.6808 -2076.1399 -2076.1399 11453.854 -11453.854 + 900 1865.5698 -2082.4582 -2082.4582 11659.558 -11659.558 +Loop time of 0.234094 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 900 1865.5698 -2082.4582 -2082.4582 11659.558 -11659.558 + 919 1865.5698 -2213.3124 -2213.3124 9426.4803 -9426.4803 +Loop time of 0.049902 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 900 1865.5698 -2081.8053 -2081.8053 13628.128 -13628.128 + 910 1841.8133 -2080.4515 -2080.4515 13654.3 -13654.3 + 920 1749.7144 -2074.6188 -2074.6188 12839.204 -12839.204 + 930 1821.6017 -2079.6013 -2079.6013 12167.782 -12167.782 + 940 1780.9248 -2077.1578 -2077.1578 12235.554 -12235.554 + 950 1762.8345 -2076.2012 -2076.2012 11833.919 -11833.919 + 960 1806.203 -2079.2727 -2079.2727 12022.387 -12022.387 + 970 1804.2459 -2079.3716 -2079.3716 12365.406 -12365.406 + 980 1761.8387 -2076.7964 -2076.7964 12458.703 -12458.703 + 990 1836.2958 -2081.9304 -2081.9304 12598.164 -12598.164 + 1000 1865.0257 -2084.1008 -2084.1008 13918.459 -13918.459 +Loop time of 0.232142 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1000 1865.0257 -2084.1008 -2084.1008 13918.459 -13918.459 + 1017 1865.0257 -2213.2668 -2213.2668 9416.317 -9416.317 +Loop time of 0.044035 on 1 procs for 17 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 1000 1865.0257 -2084.1008 -2084.1008 13918.459 -13918.459 + 1010 1761.782 -2083.3408 -2083.3408 12613.089 -12613.089 + 1020 1770.1696 -2081.6751 -2081.6751 12434.518 -12434.518 + 1030 1768.5769 -2079.8994 -2079.8994 12854.085 -12854.085 + 1040 1792.1357 -2079.6761 -2079.6761 12773.174 -12773.174 + 1050 1806.4749 -2080.3993 -2080.3993 13958.637 -13958.637 + 1060 1845.1324 -2083.7096 -2083.7096 13427.182 -13427.182 + 1070 1876.1853 -2089.1565 -2089.1565 12775.944 -12775.944 + 1080 1765.8044 -2087.3727 -2087.3727 12387.705 -12387.705 + 1090 1838.2298 -2090.426 -2090.426 12939.571 -12939.571 + 1100 1704.553 -2084.6714 -2084.6714 12988.172 -12988.172 +Loop time of 0.233263 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 1000 1704.553 -2084.6714 -2084.6714 12988.172 -12988.172 + 1010 1772.8609 -2089.6666 -2089.6666 12540.188 -12540.188 + 1020 1770.1379 -2089.9786 -2089.9786 12184.488 -12184.488 + 1030 1656.6786 -2082.9255 -2082.9255 12022.316 -12022.316 + 1040 1702.4827 -2086.2684 -2086.2684 10641.654 -10641.654 + 1050 1674.8977 -2084.6421 -2084.6421 11257.979 -11257.979 + 1060 1676.1205 -2084.7766 -2084.7766 12111.764 -12111.764 + 1070 1778.8497 -2091.4724 -2091.4724 12971.534 -12971.534 + 1080 1779.3081 -2091.3613 -2091.3613 12566.776 -12566.776 + 1090 1668.192 -2083.8243 -2083.8243 12813.326 -12813.326 + 1100 1754.5887 -2089.1711 -2089.1711 13090.818 -13090.818 +Loop time of 0.230267 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1100 1754.5887 -2089.1711 -2089.1711 13090.818 -13090.818 + 1116 1754.5887 -2213.2659 -2213.2659 8660.0106 -8660.0106 +Loop time of 0.041208 on 1 procs for 16 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 1100 1754.5887 -2089.1711 -2089.1711 13090.818 -13090.818 + 1110 1848.3952 -2094.8662 -2094.8662 12871.151 -12871.151 + 1120 1738.0586 -2087.0603 -2087.0603 13998.616 -13998.616 + 1130 1728.3695 -2085.8036 -2085.8036 14319.362 -14319.362 + 1140 1841.826 -2092.4967 -2092.4967 13691.837 -13691.837 + 1150 1797.9782 -2088.7251 -2088.7251 13942.683 -13942.683 + 1160 1783.6033 -2086.8622 -2086.8622 13738.416 -13738.416 + 1170 1807.3027 -2087.4147 -2087.4147 13420.976 -13420.976 + 1180 1815.9792 -2086.9303 -2086.9303 12722.057 -12722.057 + 1190 1739.4179 -2080.8105 -2080.8105 12854.023 -12854.023 + 1200 1761.8697 -2081.1857 -2081.1857 12092.665 -12092.665 +Loop time of 0.227404 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1200 1761.8697 -2081.1857 -2081.1857 12092.665 -12092.665 + 1218 1761.8697 -2213.3017 -2213.3017 8713.6317 -8713.6317 +Loop time of 0.0471811 on 1 procs for 18 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 1200 1761.8697 -2081.1857 -2081.1857 12092.665 -12092.665 + 1210 1760.7244 -2079.9528 -2079.9528 12012.593 -12012.593 + 1220 1752.9287 -2078.2871 -2078.2871 11916.806 -11916.806 + 1230 1838.3629 -2082.7918 -2082.7918 12841.149 -12841.149 + 1240 1870.3467 -2083.881 -2083.881 13974.686 -13974.686 + 1250 1781.4455 -2077.1866 -2077.1866 13743.967 -13743.967 + 1260 1829.5891 -2079.6638 -2079.6638 12847.61 -12847.61 + 1270 1859.3421 -2081.0235 -2081.0235 12227.579 -12227.579 + 1280 1778.2976 -2075.2099 -2075.2099 12092.041 -12092.041 + 1290 1802.5006 -2076.4007 -2076.4007 12166.805 -12166.805 + 1300 1858.5552 -2079.7352 -2079.7352 12469.68 -12469.68 +Loop time of 0.22974 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1300 1858.5552 -2079.7352 -2079.7352 12469.68 -12469.68 + 1319 1858.5552 -2213.2905 -2213.2905 9377.5263 -9377.5263 +Loop time of 0.0523369 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 1300 1858.5552 -2079.7352 -2079.7352 12469.68 -12469.68 + 1310 1883.892 -2081.1414 -2081.1414 13154.969 -13154.969 + 1320 1918.1413 -2083.2747 -2083.2747 14133.403 -14133.403 + 1330 1939.2365 -2084.7147 -2084.7147 14302.027 -14302.027 + 1340 1866.4525 -2080.1222 -2080.1222 14374.257 -14374.257 + 1350 1810.4562 -2076.7079 -2076.7079 12997.156 -12997.156 + 1360 1814.6292 -2077.2746 -2077.2746 11910.098 -11910.098 + 1370 1755.1167 -2073.6137 -2073.6137 11855.888 -11855.888 + 1380 1782.5531 -2075.6399 -2075.6399 12156.35 -12156.35 + 1390 1816.7724 -2078.0849 -2078.0849 12765.305 -12765.305 + 1400 1837.2515 -2079.6383 -2079.6383 13124.564 -13124.564 +Loop time of 0.22733 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1400 1837.2515 -2079.6383 -2079.6383 13124.564 -13124.564 + 1418 1837.2515 -2213.2909 -2213.2909 9231.4256 -9231.4256 +Loop time of 0.045197 on 1 procs for 18 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 1400 1837.2515 -2083.1407 -2083.1407 12986.943 -12986.943 + 1410 1822.713 -2082.4248 -2082.4248 14004.789 -14004.789 + 1420 1832.5229 -2083.3398 -2083.3398 15470.52 -15470.52 + 1430 1914.5807 -2089.0996 -2089.0996 15354.125 -15354.125 + 1440 1857.9286 -2085.8454 -2085.8454 13988.104 -13988.104 + 1450 1754.4226 -2079.5406 -2079.5406 13819.892 -13819.892 + 1460 1818.444 -2084.2673 -2084.2673 12996.924 -12996.924 + 1470 1825.4699 -2085.2741 -2085.2741 12289.466 -12289.466 + 1480 1723.4843 -2079.0743 -2079.0743 12726.17 -12726.17 + 1490 1818.4232 -2085.8377 -2085.8377 12243.424 -12243.424 + 1500 1808.3404 -2085.6948 -2085.6948 11928.53 -11928.53 +Loop time of 0.229424 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1500 1808.3404 -2085.6948 -2085.6948 11928.53 -11928.53 + 1519 1808.3404 -2213.302 -2213.302 9037.7704 -9037.7704 +Loop time of 0.05199 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 1500 1808.3404 -2088.1491 -2088.1491 13315.668 -13315.668 + 1510 1935.1323 -2097.1896 -2097.1896 13464.858 -13464.858 + 1520 1678.3356 -2081.0029 -2081.0029 13813.289 -13813.289 + 1530 1740.6495 -2085.7701 -2085.7701 12852.328 -12852.328 + 1540 1858.7458 -2094.2425 -2094.2425 11105.92 -11105.92 + 1550 1599.0288 -2077.7804 -2077.7804 10438.389 -10438.389 + 1560 1555.965 -2075.3756 -2075.3756 11066.476 -11066.476 + 1570 1782.1645 -2090.5618 -2090.5618 11513.89 -11513.89 + 1580 1639.6945 -2081.3242 -2081.3242 13028.031 -13028.031 + 1590 1706.6709 -2085.7625 -2085.7625 13989.78 -13989.78 + 1600 2022.0741 -2106.5216 -2106.5216 14373.472 -14373.472 +Loop time of 0.228021 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1600 2022.0741 -2106.5216 -2106.5216 14373.472 -14373.472 + 1617 2022.0741 -2213.2036 -2213.2036 10476.808 -10476.808 +Loop time of 0.0426509 on 1 procs for 17 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 1600 2022.0741 -2106.5216 -2106.5216 14373.472 -14373.472 + 1610 1709.9018 -2082.1738 -2082.1738 11779.399 -11779.399 + 1620 1843.2806 -2085.0227 -2085.0227 12079.368 -12079.368 + 1630 1781.7944 -2083.8272 -2083.8272 11339.308 -11339.308 + 1640 1858.9199 -2087.7445 -2087.7445 11680.172 -11680.172 + 1650 1676.4808 -2079.6354 -2079.6354 10807.862 -10807.862 + 1660 1784.4381 -2078.5909 -2078.5909 10825.528 -10825.528 + 1670 1797.7974 -2078.4044 -2078.4044 11402.613 -11402.613 + 1680 1832.5315 -2080.5079 -2080.5079 12031.263 -12031.263 + 1690 1859.9425 -2084.4511 -2084.4511 12027.239 -12027.239 + 1700 1746.6608 -2080.9402 -2080.9402 11194.592 -11194.592 +Loop time of 0.227506 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 1600 1746.6608 -2080.9402 -2080.9402 11194.592 -11194.592 + 1610 1719.0554 -2079.054 -2079.054 11178.847 -11178.847 + 1620 1785.874 -2083.3136 -2083.3136 11151.584 -11151.584 + 1630 1709.212 -2078.0262 -2078.0262 11909.487 -11909.487 + 1640 1724.909 -2078.7337 -2078.7337 12338.207 -12338.207 + 1650 1851.0445 -2086.6016 -2086.6016 13182.101 -13182.101 + 1660 1877.9938 -2087.9289 -2087.9289 13545.96 -13545.96 + 1670 1859.7098 -2086.3587 -2086.3587 13586.735 -13586.735 + 1680 1856.0077 -2085.8266 -2085.8266 13326.439 -13326.439 + 1690 1852.5537 -2085.3781 -2085.3781 12829.132 -12829.132 + 1700 1781.9012 -2080.5479 -2080.5479 11799.182 -11799.182 +Loop time of 0.23015 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1700 1781.9012 -2080.5479 -2080.5479 11799.182 -11799.182 + 1719 1781.9012 -2213.2828 -2213.2828 8850.0906 -8850.0906 +Loop time of 0.0428729 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 1700 1781.9012 -2080.5479 -2080.5479 11799.182 -11799.182 + 1710 1744.9008 -2077.9268 -2077.9268 11732.091 -11732.091 + 1720 1752.0816 -2078.1361 -2078.1361 11741.531 -11741.531 + 1730 1828.2888 -2082.842 -2082.842 11720.773 -11720.773 + 1740 1786.3351 -2079.7361 -2079.7361 12450.459 -12450.459 + 1750 1778.8339 -2078.8936 -2078.8936 13103.956 -13103.956 + 1760 1869.5607 -2084.4952 -2084.4952 13328.105 -13328.105 + 1770 1901.6696 -2086.2777 -2086.2777 13723.6 -13723.6 + 1780 1863.4556 -2083.5556 -2083.5556 14468.139 -14468.139 + 1790 1783.3884 -2078.1381 -2078.1381 14221.764 -14221.764 + 1800 1808.5452 -2079.6622 -2079.6622 12177.545 -12177.545 +Loop time of 0.228004 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1800 1808.5452 -2079.6622 -2079.6622 12177.545 -12177.545 + 1819 1808.5452 -2213.309 -2213.309 9036.9782 -9036.9782 +Loop time of 0.0528128 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 1800 1808.5452 -2076.1141 -2076.1141 12641.91 -12641.91 + 1810 1782.0254 -2074.2029 -2074.2029 11987.656 -11987.656 + 1820 1834.1279 -2077.4569 -2077.4569 11478.352 -11478.352 + 1830 1791.6785 -2074.4904 -2074.4904 11268.276 -11268.276 + 1840 1710.0109 -2068.909 -2068.909 10673.193 -10673.193 + 1850 1793.8245 -2074.1497 -2074.1497 11497.954 -11497.954 + 1860 1876.3222 -2079.2504 -2079.2504 12338.777 -12338.777 + 1870 1854.3831 -2077.5204 -2077.5204 13414.981 -13414.981 + 1880 1873.4141 -2078.5705 -2078.5705 13586.534 -13586.534 + 1890 1905.1875 -2080.5343 -2080.5343 13730.745 -13730.745 + 1900 1928.0686 -2082.0735 -2082.0735 13195.816 -13195.816 +Loop time of 0.229921 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1900 1928.0686 -2082.0735 -2082.0735 13195.816 -13195.816 + 1920 1928.0686 -2213.2849 -2213.2849 9852.9888 -9852.9888 +Loop time of 0.0549979 on 1 procs for 20 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 1900 1928.0686 -2082.0735 -2082.0735 13195.816 -13195.816 + 1910 1792.83 -2084.9923 -2084.9923 14194.264 -14194.264 + 1920 1848.1085 -2088.3062 -2088.3062 14021.427 -14021.427 + 1930 1801.6152 -2088.6097 -2088.6097 12402.211 -12402.211 + 1940 1728.0714 -2084.0635 -2084.0635 12172.687 -12172.687 + 1950 1873.5978 -2089.1424 -2089.1424 12450.15 -12450.15 + 1960 1750.3387 -2086.13 -2086.13 11887.665 -11887.665 + 1970 1810.8301 -2087.1529 -2087.1529 12874.661 -12874.661 + 1980 1698.2365 -2080.73 -2080.73 12126.298 -12126.298 + 1990 1825.6087 -2082.7204 -2082.7204 12862.535 -12862.535 + 2000 1743.674 -2079.3142 -2079.3142 12724.32 -12724.32 +Loop time of 0.226812 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 1900 1743.674 -2079.3142 -2079.3142 12724.32 -12724.32 + 1910 1792.7661 -2082.8528 -2082.8528 12367.878 -12367.878 + 1920 1800.2311 -2083.6545 -2083.6545 11883.087 -11883.087 + 1930 1804.2647 -2084.2645 -2084.2645 12020.625 -12020.625 + 1940 1854.7421 -2088.0162 -2088.0162 12265.553 -12265.553 + 1950 1748.1756 -2081.4807 -2081.4807 12398.959 -12398.959 + 1960 1715.3022 -2079.7847 -2079.7847 11986.482 -11986.482 + 1970 1809.2371 -2086.4247 -2086.4247 11679.461 -11679.461 + 1980 1800.4344 -2086.3399 -2086.3399 12025.457 -12025.457 + 1990 1697.0311 -2080.0216 -2080.0216 12687.338 -12687.338 + 2000 1742.3339 -2083.4435 -2083.4435 11879.588 -11879.588 +Loop time of 0.226868 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2000 1742.3339 -2083.4435 -2083.4435 11879.588 -11879.588 + 2019 1742.3339 -2213.2888 -2213.2888 8577.2768 -8577.2768 +Loop time of 0.0516479 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 2000 1742.3339 -2083.4435 -2083.4435 11879.588 -11879.588 + 2010 1819.1825 -2088.9481 -2088.9481 10969.804 -10969.804 + 2020 1688.1794 -2080.7333 -2080.7333 12075.819 -12075.819 + 2030 1742.9277 -2084.7042 -2084.7042 12353.472 -12353.472 + 2040 1852.3585 -2092.2678 -2092.2678 12215.689 -12215.689 + 2050 1752.6535 -2086.0967 -2086.0967 12274.557 -12274.557 + 2060 1678.177 -2081.5424 -2081.5424 12559.192 -12559.192 + 2070 1796.9922 -2089.6689 -2089.6689 12144.946 -12144.946 + 2080 1801.5169 -2090.2547 -2090.2547 12446.852 -12446.852 + 2090 1759.1092 -2087.7653 -2087.7653 12345.933 -12345.933 + 2100 1761.5053 -2088.2279 -2088.2279 12750.987 -12750.987 +Loop time of 0.230455 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2100 1761.5053 -2088.2279 -2088.2279 12750.987 -12750.987 + 2117 1761.5053 -2213.3069 -2213.3069 8711.9275 -8711.9275 +Loop time of 0.0469959 on 1 procs for 17 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 2100 1761.5053 -2081.5748 -2081.5748 11355.026 -11355.026 +Loop time of 7.17835 on 1 procs for 17 steps with 511 atoms + +PRD stats: + Dephase time (%) = 1.37024 (19.0885) + Dynamics time (%) = 4.60404 (64.1379) + Quench time (%) = 0.929547 (12.9493) + Other time (%) = 0.0735519 (1.02463) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 13354 ave 13354 max 13354 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 13354 +Ave neighs/atom = 26.1331 +Neighbor list builds = 96 +Dangerous builds = 0 diff --git a/examples/prd/log.prd.1.18Feb13.linux.4 b/examples/prd/log.prd.1.18Feb13.linux.4 new file mode 100644 index 000000000..6392bdc90 --- /dev/null +++ b/examples/prd/log.prd.1.18Feb13.linux.4 @@ -0,0 +1,631 @@ +LAMMPS (18 Feb 2013) +Processor partition = 1 +# Parallel replica dynamics model for a single vacancy in bulk Si +# events occur when a neighboring atom diffuses to the vacant site +# run this on multiple partitions as +# mpirun -np 4 lmp_g++ -partition 4x1 -in in.prd + +#log none + +units metal + +atom_style atomic +atom_modify map array +boundary p p p +atom_modify sort 0 0.0 + +# temperature + +variable t equal 1800.0 + +# coordination number cutoff + +variable r equal 2.835 + +# minimization parameters + +variable etol equal 1.0e-5 +variable ftol equal 1.0e-5 +variable maxiter equal 100 +variable maxeval equal 100 +variable dmax equal 1.0e-1 + +# diamond unit cell + +variable a equal 5.431 +lattice custom $a a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25 +lattice custom 5.4310000000000000497 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25 +Lattice spacing in x,y,z = 5.431 5.431 5.431 + +region myreg block 0 4 0 4 0 4 +create_box 1 myreg +Created orthogonal box = (0 0 0) to (21.724 21.724 21.724) + 1 by 1 by 1 MPI processor grid +create_atoms 1 region myreg +Created 512 atoms + +mass 1 28.06 + +group Si type 1 +512 atoms in group Si + +velocity all create $t 5287287 mom yes rot yes dist gaussian +velocity all create 1800 5287287 mom yes rot yes dist gaussian + +# make a vacancy + +group del id 300 +1 atoms in group del +delete_atoms group del +Deleted 1 atoms, new total = 511 + +pair_style sw +pair_coeff * * Si.sw Si + +thermo 10 + +fix 1 all nvt temp $t $t 0.1 +fix 1 all nvt temp 1800 $t 0.1 +fix 1 all nvt temp 1800 1800 0.1 + +timestep 1.0e-3 +neighbor 1.0 bin +neigh_modify every 1 delay 10 check yes + +# equilibrate + +run 100 +Memory usage per processor = 2.0318 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1802.5039 -2211.666 0 -2092.8401 12351.692 + 10 996.01982 -2158.3093 0 -2092.649 14285.475 + 20 590.09928 -2131.1531 0 -2092.2521 12113.964 + 30 1033.01 -2159.2522 0 -2091.1534 6860.4116 + 40 724.76581 -2137.281 0 -2089.5025 5999.4372 + 50 489.66604 -2120.8082 0 -2088.5281 6403.4234 + 60 960.70653 -2150.7394 0 -2087.407 5687.324 + 70 908.41498 -2145.7665 0 -2085.8813 8220.9655 + 80 796.82286 -2137.1227 0 -2084.5941 11307.153 + 90 1245.9045 -2164.9841 0 -2082.8507 11282.071 + 100 1083.0647 -2152.0805 0 -2080.682 12015.018 +Loop time of 0.194795 on 1 procs for 100 steps with 511 atoms + +Pair time (%) = 0.190662 (97.8783) +Neigh time (%) = 0.00133681 (0.686267) +Comm time (%) = 0.000878572 (0.451024) +Outpt time (%) = 7.72476e-05 (0.0396559) +Other time (%) = 0.00184035 (0.944765) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 13996 ave 13996 max 13996 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 13996 +Ave neighs/atom = 27.3894 +Neighbor list builds = 2 +Dangerous builds = 0 + +# only output atoms near vacancy + +compute coord all coord/atom $r +compute coord all coord/atom 2.8349999999999999645 + +#dump events all custom 1 dump.prd id type x y z +#dump_modify events thresh c_coord != 4 + +compute patom all pe/atom +compute pe all reduce sum c_patom +compute satom all stress/atom +compute str all reduce sum c_satom[1] c_satom[2] c_satom[3] +variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol) + +thermo_style custom step temp pe c_pe press v_press + +compute 1 all event/displace 0.5 + +prd 2000 100 10 10 100 1 54985 temp $t min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform +prd 2000 100 10 10 100 1 54985 temp 1800 min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform +prd 2000 100 10 10 100 1 54985 temp 1800 min 1.0000000000000000818e-05 ${ftol} ${maxiter} ${maxeval} vel all uniform +prd 2000 100 10 10 100 1 54985 temp 1800 min 1.0000000000000000818e-05 1.0000000000000000818e-05 ${maxiter} ${maxeval} vel all uniform +prd 2000 100 10 10 100 1 54985 temp 1800 min 1.0000000000000000818e-05 1.0000000000000000818e-05 100 ${maxeval} vel all uniform +prd 2000 100 10 10 100 1 54985 temp 1800 min 1.0000000000000000818e-05 1.0000000000000000818e-05 100 100 vel all uniform +WARNING: Resetting reneighboring criteria during PRD (prd.cpp:201) +Memory usage per processor = 3.74842 Mbytes +Step Temp PotEng pe Press press + 100 1083.0647 -2152.0805 -2152.0805 12015.018 -12015.018 + 110 1083.0647 -2211.0684 -2211.0684 7372.2593 -7372.2593 + 119 1083.0647 -2211.6557 -2211.6557 7411.1722 -7411.1722 +Loop time of 0.0537591 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 100 1083.0647 -2152.0805 -2152.0805 12015.018 -12015.018 + 110 1407.6264 -2123.5255 -2123.5255 16796.664 -16796.664 + 120 1740.5244 -2117.1258 -2117.1258 18709.166 -18709.166 + 130 1713.1995 -2109.2989 -2109.2989 18919.818 -18919.818 + 140 1779.4809 -2106.0183 -2106.0183 18935.633 -18935.633 + 150 1774.6703 -2102.5814 -2102.5814 18566.259 -18566.259 + 160 1764.4555 -2098.5966 -2098.5966 18247.113 -18247.113 + 170 1807.273 -2097.5073 -2097.5073 19262.305 -19262.305 + 180 1802.9051 -2096.2207 -2096.2207 18967.398 -18967.398 + 190 1818.8653 -2096.042 -2096.042 18419.673 -18419.673 + 200 1807.602 -2095.1974 -2095.1974 18165.399 -18165.399 +Loop time of 0.21852 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 100 1807.602 -2095.1974 -2095.1974 18165.399 -18165.399 + 110 1745.3032 -2089.8161 -2089.8161 17154.684 -17154.684 + 120 1759.657 -2089.5011 -2089.5011 15296.251 -15296.251 + 130 1716.433 -2085.3645 -2085.3645 14320.132 -14320.132 + 140 1665.0731 -2080.6773 -2080.6773 13663.224 -13663.224 + 150 1673.2986 -2079.8264 -2079.8264 13049.78 -13049.78 + 160 1748.3061 -2083.2698 -2083.2698 13797.007 -13797.007 + 170 1765.6267 -2082.8476 -2082.8476 15017.251 -15017.251 + 180 1819.2949 -2084.8604 -2084.8604 15341.074 -15341.074 + 190 1856.6017 -2085.841 -2085.841 15232.338 -15232.338 + 200 1837.7362 -2083.245 -2083.245 15359.444 -15359.444 +Loop time of 0.228085 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 200 1837.7362 -2083.245 -2083.245 15359.444 -15359.444 + 222 1837.7362 -2213.2958 -2213.2958 9231.1053 -9231.1053 +Loop time of 0.0511508 on 1 procs for 22 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 200 1837.7362 -2083.245 -2083.245 15359.444 -15359.444 + 210 1840.6293 -2082.2033 -2082.2033 14844.948 -14844.948 + 220 1876.4513 -2083.4211 -2083.4211 14044.573 -14044.573 + 230 1830.1329 -2079.331 -2079.331 13271.066 -13271.066 + 240 1796.9539 -2076.207 -2076.207 13181.701 -13181.701 + 250 1815.7837 -2076.5264 -2076.5264 13920.64 -13920.64 + 260 1864.2627 -2078.8288 -2078.8288 14446.65 -14446.65 + 270 1823.3876 -2075.3079 -2075.3079 14537.612 -14537.612 + 280 1819.1185 -2074.2612 -2074.2612 14161.795 -14161.795 + 290 1917.7731 -2080.0422 -2080.0422 14106.458 -14106.458 + 300 1873.3899 -2076.5024 -2076.5024 15178.622 -15178.622 +Loop time of 0.22907 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 300 1873.3899 -2076.5024 -2076.5024 15178.622 -15178.622 + 320 1873.3899 -2213.3069 -2213.3069 9479.7746 -9479.7746 +Loop time of 0.0571311 on 1 procs for 20 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 300 1873.3899 -2076.5024 -2076.5024 15178.622 -15178.622 + 310 1774.8865 -2074.3353 -2074.3353 15109.591 -15109.591 + 320 1909.8713 -2081.0651 -2081.0651 14297.983 -14297.983 + 330 1831.1736 -2082.648 -2082.648 13911.946 -13911.946 + 340 1782.9014 -2081.0633 -2081.0633 12948.277 -12948.277 + 350 1824.5061 -2082.2008 -2082.2008 12862.649 -12862.649 + 360 1872.7321 -2086.5367 -2086.5367 12420.995 -12420.995 + 370 1688.5932 -2078.7564 -2078.7564 11683.93 -11683.93 + 380 1864.9804 -2082.5641 -2082.5641 11669.845 -11669.845 + 390 1781.3406 -2080.8891 -2080.8891 11392.404 -11392.404 + 400 1754.9942 -2077.4471 -2077.4471 11538.936 -11538.936 +Loop time of 0.228898 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 300 1754.9942 -2077.4471 -2077.4471 11538.936 -11538.936 + 310 1849.1709 -2083.1493 -2083.1493 11171.322 -11171.322 + 320 1830.1419 -2081.4047 -2081.4047 11369.031 -11369.031 + 330 1763.0288 -2076.5299 -2076.5299 12094.669 -12094.669 + 340 1878.1833 -2083.6662 -2083.6662 13264.506 -13264.506 + 350 1917.2697 -2085.8435 -2085.8435 13291.842 -13291.842 + 360 1795.9824 -2077.5749 -2077.5749 13016.539 -13016.539 + 370 1837.3619 -2080.0809 -2080.0809 11654.708 -11654.708 + 380 1885.8321 -2083.0993 -2083.0993 10923.765 -10923.765 + 390 1745.3951 -2073.7224 -2073.7224 11432.075 -11432.075 + 400 1739.6563 -2073.1992 -2073.1992 10901.087 -10901.087 +Loop time of 0.228805 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 400 1739.6563 -2073.1992 -2073.1992 10901.087 -10901.087 + 420 1739.6563 -2213.2706 -2213.2706 8556.9364 -8556.9364 +Loop time of 0.057143 on 1 procs for 20 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 400 1739.6563 -2073.1992 -2073.1992 10901.087 -10901.087 + 410 1865.528 -2081.2965 -2081.2965 11369.72 -11369.72 + 420 1817.039 -2077.9231 -2077.9231 12284.358 -12284.358 + 430 1841.0037 -2079.3779 -2079.3779 12199.662 -12199.662 + 440 1933.3949 -2085.4168 -2085.4168 12571.997 -12571.997 + 450 1824.2691 -2078.3022 -2078.3022 12475.107 -12475.107 + 460 1742.7526 -2073.0352 -2073.0352 13123.36 -13123.36 + 470 1904.6385 -2083.8117 -2083.8117 12367.287 -12367.287 + 480 1900.8084 -2083.7693 -2083.7693 11586.764 -11586.764 + 490 1765.8738 -2075.1817 -2075.1817 11148.626 -11148.626 + 500 1818.1562 -2078.9363 -2078.9363 11026.721 -11026.721 +Loop time of 0.228196 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 500 1818.1562 -2078.9363 -2078.9363 11026.721 -11026.721 + 520 1818.1562 -2213.3028 -2213.3028 9100.7638 -9100.7638 +Loop time of 0.0550539 on 1 procs for 20 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 500 1818.1562 -2078.9363 -2078.9363 11026.721 -11026.721 + 510 1855.4317 -2081.7363 -2081.7363 10646.37 -10646.37 + 520 1767.2976 -2076.3 -2076.3 11298.884 -11298.884 + 530 1800.7868 -2078.8762 -2078.8762 10799.285 -10799.285 + 540 1817.9627 -2080.3797 -2080.3797 10703.952 -10703.952 + 550 1790.4703 -2078.9532 -2078.9532 11128.572 -11128.572 + 560 1808.189 -2080.5096 -2080.5096 10652.116 -10652.116 + 570 1830.4747 -2082.3843 -2082.3843 10627.271 -10627.271 + 580 1816.8801 -2081.9375 -2081.9375 10664.365 -10664.365 + 590 1746.6186 -2077.7546 -2077.7546 11742.416 -11742.416 + 600 1761.9264 -2079.1576 -2079.1576 12420.9 -12420.9 +Loop time of 0.229456 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 600 1761.9264 -2079.1576 -2079.1576 12420.9 -12420.9 + 620 1761.9264 -2213.3164 -2213.3164 8715.1081 -8715.1081 +Loop time of 0.050993 on 1 procs for 20 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 600 1761.9264 -2079.1576 -2079.1576 12420.9 -12420.9 + 610 1830.7639 -2084.073 -2084.073 11771.278 -11771.278 + 620 1769.7037 -2080.4252 -2080.4252 11979.886 -11979.886 + 630 1822.9172 -2084.3132 -2084.3132 11300.932 -11300.932 + 640 1824.3493 -2084.8166 -2084.8166 10829.863 -10829.863 + 650 1733.4412 -2079.2284 -2079.2284 11599.031 -11599.031 + 660 1789.5315 -2083.281 -2083.281 12317.055 -12317.055 + 670 1854.9044 -2087.957 -2087.957 12396.242 -12396.242 + 680 1770.0585 -2082.762 -2082.762 12312.359 -12312.359 + 690 1791.3498 -2084.5474 -2084.5474 11710.405 -11710.405 + 700 1879.1336 -2090.7525 -2090.7525 10706.781 -10706.781 +Loop time of 0.228524 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 700 1879.1336 -2090.7525 -2090.7525 10706.781 -10706.781 + 718 1879.1336 -2213.3003 -2213.3003 9517.1887 -9517.1887 +Loop time of 0.046026 on 1 procs for 18 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 700 1879.1336 -2088.3939 -2088.3939 12889.204 -12889.204 + 710 1814.1237 -2084.5974 -2084.5974 12285.032 -12285.032 + 720 1755.5486 -2081.2365 -2081.2365 12206.775 -12206.775 + 730 1775.9721 -2083.0461 -2083.0461 12733.094 -12733.094 + 740 1774.9985 -2083.4078 -2083.4078 12653.923 -12653.923 + 750 1775.7013 -2083.8599 -2083.8599 12379.764 -12379.764 + 760 1776.7454 -2084.2994 -2084.2994 12627.379 -12627.379 + 770 1819.9834 -2087.5129 -2087.5129 11631.061 -11631.061 + 780 1809.3834 -2087.2039 -2087.2039 11047.665 -11047.665 + 790 1714.0167 -2081.2937 -2081.2937 11340.179 -11340.179 + 800 1712.7589 -2081.4883 -2081.4883 11330.776 -11330.776 +Loop time of 0.228822 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 800 1712.7589 -2081.4883 -2081.4883 11330.776 -11330.776 + 818 1712.7589 -2213.2955 -2213.2955 8376.1803 -8376.1803 +Loop time of 0.0475512 on 1 procs for 18 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 800 1712.7589 -2081.4883 -2081.4883 11330.776 -11330.776 + 810 1792.7684 -2082.4358 -2082.4358 13429.873 -13429.873 + 820 1739.1918 -2078.6129 -2078.6129 13178.104 -13178.104 + 830 1864.638 -2083.0747 -2083.0747 12836.897 -12836.897 + 840 1765.781 -2081.0309 -2081.0309 13384.756 -13384.756 + 850 1752.7636 -2078.0967 -2078.0967 14021.396 -14021.396 + 860 1855.6782 -2081.935 -2081.935 13079.266 -13079.266 + 870 1819.6679 -2083.4249 -2083.4249 12377.61 -12377.61 + 880 1847.0607 -2086.7402 -2086.7402 13476.796 -13476.796 + 890 1788.2771 -2086.2175 -2086.2175 12947.672 -12947.672 + 900 1765.1941 -2084.1493 -2084.1493 12560.819 -12560.819 +Loop time of 0.226878 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 800 1765.1941 -2084.1493 -2084.1493 12560.819 -12560.819 + 810 1817.715 -2087.8364 -2087.8364 11341.557 -11341.557 + 820 1719.0788 -2081.5392 -2081.5392 10897.597 -10897.597 + 830 1676.1893 -2078.8268 -2078.8268 11397.802 -11397.802 + 840 1780.9587 -2085.7277 -2085.7277 10862.292 -10862.292 + 850 1819.7436 -2088.2381 -2088.2381 11156.469 -11156.469 + 860 1718.1718 -2081.4821 -2081.4821 12556.104 -12556.104 + 870 1759.3307 -2084.0658 -2084.0658 13115.925 -13115.925 + 880 1878.3559 -2091.7336 -2091.7336 12178.258 -12178.258 + 890 1807.6117 -2086.9376 -2086.9376 11895.674 -11895.674 + 900 1746.8208 -2082.8174 -2082.8174 11298.18 -11298.18 +Loop time of 0.228365 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 900 1746.8208 -2082.8174 -2082.8174 11298.18 -11298.18 + 920 1746.8208 -2213.2983 -2213.2983 8611.3134 -8611.3134 +Loop time of 0.0548692 on 1 procs for 20 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 900 1746.8208 -2081.8053 -2081.8053 12812.552 -12812.552 + 910 1792.6751 -2084.6689 -2084.6689 12725.248 -12725.248 + 920 1789.7336 -2084.2674 -2084.2674 11813.766 -11813.766 + 930 1783.4345 -2083.6379 -2083.6379 11831.318 -11831.318 + 940 1713.795 -2078.7772 -2078.7772 11723.525 -11723.525 + 950 1711.3789 -2078.256 -2078.256 11640.181 -11640.181 + 960 1711.9374 -2077.7861 -2077.7861 12079.854 -12079.854 + 970 1759.9375 -2080.3175 -2080.3175 12605.261 -12605.261 + 980 1794.9009 -2081.8774 -2081.8774 13293.854 -13293.854 + 990 1839.5283 -2084.0415 -2084.0415 14232.329 -14232.329 + 1000 1891.8985 -2086.7244 -2086.7244 13901.493 -13901.493 +Loop time of 0.230243 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1000 1891.8985 -2086.7244 -2086.7244 13901.493 -13901.493 + 1018 1891.8985 -2213.3115 -2213.3115 9611.9555 -9611.9555 +Loop time of 0.0496509 on 1 procs for 18 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 1000 1891.8985 -2086.7244 -2086.7244 13901.493 -13901.493 + 1010 1807.931 -2085.4113 -2085.4113 13673.347 -13673.347 + 1020 1848.8179 -2087.9387 -2087.9387 12159.14 -12159.14 + 1030 1783.9124 -2086.2028 -2086.2028 12085.317 -12085.317 + 1040 1802.125 -2085.6618 -2085.6618 13060.527 -13060.527 + 1050 1866.9247 -2089.4183 -2089.4183 12550.017 -12550.017 + 1060 1727.9726 -2084.048 -2084.048 12894.09 -12894.09 + 1070 1797.1898 -2083.1976 -2083.1976 13473.224 -13473.224 + 1080 1798.1026 -2082.3986 -2082.3986 13076.343 -13076.343 + 1090 1902.6166 -2088.501 -2088.501 13792.144 -13792.144 + 1100 1698.3979 -2081.1883 -2081.1883 12986.81 -12986.81 +Loop time of 0.226919 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 1000 1698.3979 -2081.1883 -2081.1883 12986.81 -12986.81 + 1010 1750.2024 -2083.9278 -2083.9278 12435.817 -12435.817 + 1020 1790.2529 -2085.7919 -2085.7919 12295.779 -12295.779 + 1030 1770.1234 -2083.6823 -2083.6823 12925.751 -12925.751 + 1040 1766.3321 -2082.6385 -2082.6385 13147.877 -13147.877 + 1050 1791.6431 -2083.5004 -2083.5004 13631.61 -13631.61 + 1060 1829.9027 -2085.2288 -2085.2288 14240.689 -14240.689 + 1070 1859.399 -2086.4419 -2086.4419 14082.458 -14082.458 + 1080 1885.6176 -2087.5558 -2087.5558 14640.987 -14640.987 + 1090 1886.2609 -2087.1345 -2087.1345 15532.317 -15532.317 + 1100 1790.9433 -2080.5091 -2080.5091 14768.821 -14768.821 +Loop time of 0.227847 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1100 1790.9433 -2080.5091 -2080.5091 14768.821 -14768.821 + 1118 1790.9433 -2213.2987 -2213.2987 8913.1864 -8913.1864 +Loop time of 0.0482619 on 1 procs for 18 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 1100 1790.9433 -2080.5091 -2080.5091 14768.821 -14768.821 + 1110 1814.3939 -2081.769 -2081.769 13689.839 -13689.839 + 1120 1833.7192 -2082.7815 -2082.7815 13519.243 -13519.243 + 1130 1796.837 -2080.1348 -2080.1348 14072.965 -14072.965 + 1140 1818.7494 -2081.3921 -2081.3921 13916.101 -13916.101 + 1150 1818.9994 -2081.2488 -2081.2488 13140.548 -13140.548 + 1160 1761.0556 -2077.2848 -2077.2848 13308.506 -13308.506 + 1170 1805.8494 -2080.0847 -2080.0847 13471.127 -13471.127 + 1180 1865.5836 -2083.8741 -2083.8741 14278.524 -14278.524 + 1190 1890.5694 -2085.4621 -2085.4621 15255.857 -15255.857 + 1200 1871.5608 -2084.2639 -2084.2639 15821.347 -15821.347 +Loop time of 0.23167 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1200 1871.5608 -2084.2639 -2084.2639 15821.347 -15821.347 + 1219 1871.5608 -2213.3158 -2213.3158 9468.276 -9468.276 +Loop time of 0.0493429 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 1200 1871.5608 -2084.2639 -2084.2639 15821.347 -15821.347 + 1210 1868.7203 -2084.2286 -2084.2286 14757.029 -14757.029 + 1220 1845.9795 -2082.9747 -2082.9747 13416.768 -13416.768 + 1230 1721.0072 -2074.9829 -2074.9829 12653.426 -12653.426 + 1240 1728.2984 -2075.6335 -2075.6335 11904.94 -11904.94 + 1250 1760.6468 -2077.838 -2077.838 12363.743 -12363.743 + 1260 1790.6407 -2079.8354 -2079.8354 13772.489 -13772.489 + 1270 1855.4774 -2084.1181 -2084.1181 14259.348 -14259.348 + 1280 1909.5179 -2087.7772 -2087.7772 14969.305 -14969.305 + 1290 1843.272 -2083.6147 -2083.6147 15655.108 -15655.108 + 1300 1850.0586 -2084.346 -2084.346 15667.554 -15667.554 +Loop time of 0.231307 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1300 1850.0586 -2084.346 -2084.346 15667.554 -15667.554 + 1320 1850.0586 -2213.3195 -2213.3195 9322.6568 -9322.6568 +Loop time of 0.052731 on 1 procs for 20 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 1300 1850.0586 -2084.346 -2084.346 15667.554 -15667.554 + 1310 1901.2957 -2088.0828 -2088.0828 14348.338 -14348.338 + 1320 1845.8424 -2084.9061 -2084.9061 13222.237 -13222.237 + 1330 1703.2439 -2075.9846 -2075.9846 13160.468 -13160.468 + 1340 1759.3432 -2080.0715 -2080.0715 12678.444 -12678.444 + 1350 1848.0856 -2086.283 -2086.283 12513.213 -12513.213 + 1360 1766.9936 -2081.3221 -2081.3221 13413.575 -13413.575 + 1370 1759.0589 -2081.1569 -2081.1569 14027.4 -14027.4 + 1380 1854.7078 -2087.8131 -2087.8131 13488.284 -13488.284 + 1390 1861.4274 -2088.694 -2088.694 13755.794 -13755.794 + 1400 1786.8881 -2084.3111 -2084.3111 14765.79 -14765.79 +Loop time of 0.230063 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1400 1786.8881 -2084.3111 -2084.3111 14765.79 -14765.79 + 1418 1786.8881 -2213.2846 -2213.2846 8886.069 -8886.069 +Loop time of 0.0461609 on 1 procs for 18 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 1400 1786.8881 -2083.1407 -2083.1407 12641.043 -12641.043 + 1410 1812.2443 -2085.4259 -2085.4259 13130.596 -13130.596 + 1420 1781.5601 -2084.1148 -2084.1148 13794.095 -13794.095 + 1430 1816.6843 -2087.3261 -2087.3261 14262.13 -14262.13 + 1440 1776.0284 -2085.8037 -2085.8037 13506.678 -13506.678 + 1450 1747.7998 -2085.4471 -2085.4471 13056.821 -13056.821 + 1460 1778.5134 -2089.39 -2089.39 13266.78 -13266.78 + 1470 1840.1712 -2095.8688 -2095.8688 13524.008 -13524.008 + 1480 1746.1558 -2092.2341 -2092.2341 12369.096 -12369.096 + 1490 1661.5852 -2088.7904 -2088.7904 11360.287 -11360.287 + 1500 1655.5694 -2089.9177 -2089.9177 10972.565 -10972.565 +Loop time of 0.230808 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1500 1655.5694 -2089.9177 -2089.9177 10972.565 -10972.565 + 1519 1655.5694 -2213.2819 -2213.2819 7982.3333 -7982.3333 +Loop time of 0.0530219 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 1500 1655.5694 -2088.1491 -2088.1491 12266.426 -12266.426 + 1510 1858.3169 -2102.6683 -2102.6683 11486.74 -11486.74 + 1520 1589.6231 -2085.7524 -2085.7524 12341.834 -12341.834 + 1530 1569.3501 -2084.7933 -2084.7933 11907.599 -11907.599 + 1540 1796.1688 -2099.8918 -2099.8918 10462.273 -10462.273 + 1550 1603.8116 -2087.2233 -2087.2233 11406.623 -11406.623 + 1560 1542.9429 -2083.0325 -2083.0325 12076.743 -12076.743 + 1570 1817.7406 -2100.7606 -2100.7606 11813.995 -11813.995 + 1580 1646.4361 -2088.9642 -2088.9642 13492.322 -13492.322 + 1590 1632.6599 -2087.4811 -2087.4811 14603.481 -14603.481 + 1600 2009.4138 -2111.5732 -2111.5732 13852.416 -13852.416 +Loop time of 0.229462 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1600 2009.4138 -2111.5732 -2111.5732 13852.416 -13852.416 + 1619 2009.4138 -2213.2965 -2213.2965 10413.156 -10413.156 +Loop time of 0.0547919 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 1600 2009.4138 -2111.5732 -2111.5732 13852.416 -13852.416 + 1610 1697.1733 -2080.6515 -2080.6515 12137.525 -12137.525 + 1620 1884.5359 -2085.4978 -2085.4978 12301.761 -12301.761 + 1630 1799.0114 -2084.7875 -2084.7875 13001.402 -13001.402 + 1640 1822.4374 -2085.6471 -2085.6471 12188.808 -12188.808 + 1650 1813.8575 -2085.9718 -2085.9718 11877.305 -11877.305 + 1660 1784.9861 -2084.4001 -2084.4001 12331.077 -12331.077 + 1670 1847.3065 -2086.9388 -2086.9388 13451.768 -13451.768 + 1680 1758.4974 -2083.6409 -2083.6409 12744.573 -12744.573 + 1690 1865.6773 -2087.3989 -2087.3989 13885.825 -13885.825 + 1700 1807.1864 -2087.345 -2087.345 12271.996 -12271.996 +Loop time of 0.225691 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 1600 1807.1864 -2087.345 -2087.345 12271.996 -12271.996 + 1610 1781.1589 -2085.0991 -2085.0991 11779.473 -11779.473 + 1620 1751.0492 -2082.5729 -2082.5729 12098.338 -12098.338 + 1630 1750.1596 -2081.9145 -2081.9145 11669.766 -11669.766 + 1640 1799.536 -2084.5103 -2084.5103 12073.924 -12073.924 + 1650 1788.3038 -2083.0848 -2083.0848 12401.815 -12401.815 + 1660 1706.9461 -2077.0226 -2077.0226 11867.225 -11867.225 + 1670 1769.7603 -2080.398 -2080.398 11782.054 -11782.054 + 1680 1855.9414 -2085.2452 -2085.2452 11953.771 -11953.771 + 1690 1794.599 -2080.4156 -2080.4156 12986.207 -12986.207 + 1700 1796.6882 -2079.8178 -2079.8178 13336.358 -13336.358 +Loop time of 0.227775 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1700 1796.6882 -2079.8178 -2079.8178 13336.358 -13336.358 + 1717 1796.6882 -2213.286 -2213.286 8952.1586 -8952.1586 +Loop time of 0.041846 on 1 procs for 17 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 1700 1796.6882 -2079.8178 -2079.8178 13336.358 -13336.358 + 1710 1908.9407 -2086.4998 -2086.4998 13426.557 -13426.557 + 1720 1895.1818 -2084.9898 -2084.9898 14259.836 -14259.836 + 1730 1821.3737 -2079.6705 -2079.6705 14430.721 -14430.721 + 1740 1891.4293 -2083.9221 -2083.9221 12809.819 -12809.819 + 1750 1839.7569 -2080.2332 -2080.2332 12449.372 -12449.372 + 1760 1742.4817 -2073.6038 -2073.6038 12438.333 -12438.333 + 1770 1747.721 -2073.6808 -2073.6808 12684.968 -12684.968 + 1780 1840.5898 -2079.4792 -2079.4792 12821.365 -12821.365 + 1790 1835.8529 -2078.8524 -2078.8524 12445.058 -12445.058 + 1800 1839.1137 -2078.7997 -2078.7997 12888.228 -12888.228 +Loop time of 0.229002 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1800 1839.1137 -2078.7997 -2078.7997 12888.228 -12888.228 + 1820 1839.1137 -2213.3043 -2213.3043 9252.8762 -9252.8762 +Loop time of 0.05351 on 1 procs for 20 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 1800 1839.1137 -2076.1141 -2076.1141 12851.856 -12851.856 + 1810 1847.1948 -2076.4193 -2076.4193 12095.243 -12095.243 + 1820 1852.6203 -2076.6095 -2076.6095 12588.549 -12588.549 + 1830 1834.9309 -2075.3368 -2075.3368 12532.297 -12532.297 + 1840 1781.6431 -2071.7471 -2071.7471 11609.17 -11609.17 + 1850 1762.9842 -2070.4212 -2070.4212 11879.69 -11879.69 + 1860 1835.9552 -2075.0851 -2075.0851 12540.983 -12540.983 + 1870 1921.2641 -2080.5952 -2080.5952 13447.361 -13447.361 + 1880 1908.7351 -2079.7868 -2079.7868 13484.028 -13484.028 + 1890 1893.6986 -2078.9917 -2078.9917 13954.252 -13954.252 + 1900 1883.1217 -2078.6692 -2078.6692 14081.928 -14081.928 +Loop time of 0.23346 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1900 1883.1217 -2078.6692 -2078.6692 14081.928 -14081.928 + 1921 1883.1217 -2213.3197 -2213.3197 9553.4902 -9553.4902 +Loop time of 0.058414 on 1 procs for 21 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 1900 1883.1217 -2078.6692 -2078.6692 14081.928 -14081.928 + 1910 1784.5237 -2084.6905 -2084.6905 13389.919 -13389.919 + 1920 1731.1905 -2080.6963 -2080.6963 12970.939 -12970.939 + 1930 1850.3131 -2084.6718 -2084.6718 13719.542 -13719.542 + 1940 1831.2993 -2087.5516 -2087.5516 13434.958 -13434.958 + 1950 1743.2339 -2084.7246 -2084.7246 14362.929 -14362.929 + 1960 1853.8244 -2089.3655 -2089.3655 13929.842 -13929.842 + 1970 1699.1334 -2083.859 -2083.859 13684.756 -13684.756 + 1980 1812.1618 -2085.8552 -2085.8552 14478.969 -14478.969 + 1990 1802.7775 -2087.2555 -2087.2555 14695.415 -14695.415 + 2000 1839.2685 -2091.105 -2091.105 14707.233 -14707.233 +Loop time of 0.231524 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 1900 1839.2685 -2091.105 -2091.105 14707.233 -14707.233 + 1910 1758.6133 -2087.016 -2087.016 13616.046 -13616.046 + 1920 1700.711 -2084.2588 -2084.2588 12824.655 -12824.655 + 1930 1751.7857 -2088.5085 -2088.5085 12349.562 -12349.562 + 1940 1754.9537 -2089.478 -2089.478 12280.371 -12280.371 + 1950 1685.603 -2085.509 -2085.509 13197.034 -13197.034 + 1960 1713.2304 -2087.7626 -2087.7626 13267.547 -13267.547 + 1970 1760.9078 -2091.2137 -2091.2137 13458.047 -13458.047 + 1980 1752.4605 -2090.8824 -2090.8824 14025.525 -14025.525 + 1990 1783.2844 -2093.0833 -2093.0833 13878.972 -13878.972 + 2000 1795.4952 -2094.0299 -2094.0299 13749.599 -13749.599 +Loop time of 0.230699 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2000 1795.4952 -2094.0299 -2094.0299 13749.599 -13749.599 + 2017 1795.4952 -2213.2891 -2213.2891 8939.1137 -8939.1137 +Loop time of 0.0422771 on 1 procs for 17 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 2000 1795.4952 -2094.0299 -2094.0299 13749.599 -13749.599 + 2010 1716.471 -2088.9279 -2088.9279 13720.493 -13720.493 + 2020 1648.4001 -2084.439 -2084.439 13359.443 -13359.443 + 2030 1677.6114 -2086.2033 -2086.2033 13113.177 -13113.177 + 2040 1698.0201 -2087.2241 -2087.2241 13276.862 -13276.862 + 2050 1732.5808 -2089.0495 -2089.0495 13460.966 -13460.966 + 2060 1779.8938 -2091.6181 -2091.6181 13393.474 -13393.474 + 2070 1764.0047 -2089.9669 -2089.9669 14040.691 -14040.691 + 2080 1777.9135 -2090.2448 -2090.2448 14162.157 -14162.157 + 2090 1772.5816 -2089.2159 -2089.2159 13499.045 -13499.045 + 2100 1714.5393 -2084.6691 -2084.6691 13396.984 -13396.984 +Loop time of 0.232635 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2100 1714.5393 -2084.6691 -2084.6691 13396.984 -13396.984 + 2118 1714.5393 -2213.2509 -2213.2509 8384.1471 -8384.1471 +Loop time of 0.0486701 on 1 procs for 18 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 2100 1714.5393 -2081.5748 -2081.5748 11032.46 -11032.46 +Loop time of 7.1784 on 1 procs for 18 steps with 511 atoms + +PRD stats: + Dephase time (%) = 1.35843 (18.9238) + Dynamics time (%) = 4.59429 (64.0016) + Quench time (%) = 1.0186 (14.1897) + Other time (%) = 0.0765398 (1.06625) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 13354 ave 13354 max 13354 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 13354 +Ave neighs/atom = 26.1331 +Neighbor list builds = 95 +Dangerous builds = 0 diff --git a/examples/prd/log.prd.18Feb13.linux.4 b/examples/prd/log.prd.18Feb13.linux.4 new file mode 100644 index 000000000..2000de2d6 --- /dev/null +++ b/examples/prd/log.prd.18Feb13.linux.4 @@ -0,0 +1,12 @@ +LAMMPS (18 Feb 2013) +Running on 4 partitions of processors +Step CPU Clock Event Correlated Coincident Replica +100 0.000 0 0 0 0 0 +200 0.505 400 1 0 4 1 +700 2.194 2100 2 0 2 3 +900 3.005 2600 3 0 1 3 +1400 4.683 4300 4 0 1 2 +1500 4.974 4400 5 1 1 2 +1800 6.067 5300 6 0 2 3 +2100 7.175 6200 7 0 1 3 +Loop time of 7.17835 on 4 procs for 2000 steps with 511 atoms diff --git a/examples/prd/log.prd.2.18Feb13.linux.4 b/examples/prd/log.prd.2.18Feb13.linux.4 new file mode 100644 index 000000000..00d176f13 --- /dev/null +++ b/examples/prd/log.prd.2.18Feb13.linux.4 @@ -0,0 +1,631 @@ +LAMMPS (18 Feb 2013) +Processor partition = 2 +# Parallel replica dynamics model for a single vacancy in bulk Si +# events occur when a neighboring atom diffuses to the vacant site +# run this on multiple partitions as +# mpirun -np 4 lmp_g++ -partition 4x1 -in in.prd + +#log none + +units metal + +atom_style atomic +atom_modify map array +boundary p p p +atom_modify sort 0 0.0 + +# temperature + +variable t equal 1800.0 + +# coordination number cutoff + +variable r equal 2.835 + +# minimization parameters + +variable etol equal 1.0e-5 +variable ftol equal 1.0e-5 +variable maxiter equal 100 +variable maxeval equal 100 +variable dmax equal 1.0e-1 + +# diamond unit cell + +variable a equal 5.431 +lattice custom $a a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25 +lattice custom 5.4310000000000000497 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25 +Lattice spacing in x,y,z = 5.431 5.431 5.431 + +region myreg block 0 4 0 4 0 4 +create_box 1 myreg +Created orthogonal box = (0 0 0) to (21.724 21.724 21.724) + 1 by 1 by 1 MPI processor grid +create_atoms 1 region myreg +Created 512 atoms + +mass 1 28.06 + +group Si type 1 +512 atoms in group Si + +velocity all create $t 5287287 mom yes rot yes dist gaussian +velocity all create 1800 5287287 mom yes rot yes dist gaussian + +# make a vacancy + +group del id 300 +1 atoms in group del +delete_atoms group del +Deleted 1 atoms, new total = 511 + +pair_style sw +pair_coeff * * Si.sw Si + +thermo 10 + +fix 1 all nvt temp $t $t 0.1 +fix 1 all nvt temp 1800 $t 0.1 +fix 1 all nvt temp 1800 1800 0.1 + +timestep 1.0e-3 +neighbor 1.0 bin +neigh_modify every 1 delay 10 check yes + +# equilibrate + +run 100 +Memory usage per processor = 2.0318 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1802.5039 -2211.666 0 -2092.8401 12351.692 + 10 996.01982 -2158.3093 0 -2092.649 14285.475 + 20 590.09928 -2131.1531 0 -2092.2521 12113.964 + 30 1033.01 -2159.2522 0 -2091.1534 6860.4116 + 40 724.76581 -2137.281 0 -2089.5025 5999.4372 + 50 489.66604 -2120.8082 0 -2088.5281 6403.4234 + 60 960.70653 -2150.7394 0 -2087.407 5687.324 + 70 908.41498 -2145.7665 0 -2085.8813 8220.9655 + 80 796.82286 -2137.1227 0 -2084.5941 11307.153 + 90 1245.9045 -2164.9841 0 -2082.8507 11282.071 + 100 1083.0647 -2152.0805 0 -2080.682 12015.018 +Loop time of 0.200207 on 1 procs for 100 steps with 511 atoms + +Pair time (%) = 0.196045 (97.9214) +Neigh time (%) = 0.00137591 (0.687246) +Comm time (%) = 0.000874281 (0.436689) +Outpt time (%) = 6.96182e-05 (0.0347731) +Other time (%) = 0.00184178 (0.91994) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 13996 ave 13996 max 13996 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 13996 +Ave neighs/atom = 27.3894 +Neighbor list builds = 2 +Dangerous builds = 0 + +# only output atoms near vacancy + +compute coord all coord/atom $r +compute coord all coord/atom 2.8349999999999999645 + +#dump events all custom 1 dump.prd id type x y z +#dump_modify events thresh c_coord != 4 + +compute patom all pe/atom +compute pe all reduce sum c_patom +compute satom all stress/atom +compute str all reduce sum c_satom[1] c_satom[2] c_satom[3] +variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol) + +thermo_style custom step temp pe c_pe press v_press + +compute 1 all event/displace 0.5 + +prd 2000 100 10 10 100 1 54985 temp $t min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform +prd 2000 100 10 10 100 1 54985 temp 1800 min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform +prd 2000 100 10 10 100 1 54985 temp 1800 min 1.0000000000000000818e-05 ${ftol} ${maxiter} ${maxeval} vel all uniform +prd 2000 100 10 10 100 1 54985 temp 1800 min 1.0000000000000000818e-05 1.0000000000000000818e-05 ${maxiter} ${maxeval} vel all uniform +prd 2000 100 10 10 100 1 54985 temp 1800 min 1.0000000000000000818e-05 1.0000000000000000818e-05 100 ${maxeval} vel all uniform +prd 2000 100 10 10 100 1 54985 temp 1800 min 1.0000000000000000818e-05 1.0000000000000000818e-05 100 100 vel all uniform +WARNING: Resetting reneighboring criteria during PRD (prd.cpp:201) +Memory usage per processor = 3.74842 Mbytes +Step Temp PotEng pe Press press + 100 1083.0647 -2152.0805 -2152.0805 12015.018 -12015.018 + 110 1083.0647 -2211.0684 -2211.0684 7372.2593 -7372.2593 + 119 1083.0647 -2211.6557 -2211.6557 7411.1722 -7411.1722 +Loop time of 0.0556271 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 100 1083.0647 -2152.0805 -2152.0805 12015.018 -12015.018 + 110 1453.0014 -2126.4815 -2126.4815 17039.938 -17039.938 + 120 1712.5747 -2118.2811 -2118.2811 19245.699 -19245.699 + 130 1816.1055 -2117.2078 -2117.2078 19172.109 -19172.109 + 140 1741.5479 -2111.5113 -2111.5113 18643.317 -18643.317 + 150 1779.1262 -2108.4242 -2108.4242 18055.809 -18055.809 + 160 1708.5416 -2100.8014 -2100.8014 18706.608 -18706.608 + 170 1810.3199 -2099.9306 -2099.9306 18691.592 -18691.592 + 180 1805.675 -2098.8187 -2098.8187 17517.611 -17517.611 + 190 1827.5401 -2099.2194 -2099.2194 17130.547 -17130.547 + 200 1726.2196 -2093.025 -2093.025 16774.098 -16774.098 +Loop time of 0.218774 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 100 1726.2196 -2093.025 -2093.025 16774.098 -16774.098 + 110 1740.3774 -2092.6139 -2092.6139 15523.606 -15523.606 + 120 1781.5972 -2093.9535 -2093.9535 14428.677 -14428.677 + 130 1684.5193 -2086.1781 -2086.1781 14825.487 -14825.487 + 140 1613.5723 -2080.1384 -2080.1384 14868.993 -14868.993 + 150 1755.5164 -2087.9807 -2087.9807 13748.119 -13748.119 + 160 1738.7712 -2085.2666 -2085.2666 14802.112 -14802.112 + 170 1674.8255 -2079.507 -2079.507 15674.35 -15674.35 + 180 1760.9622 -2083.599 -2083.599 15769.066 -15769.066 + 190 1899.9806 -2091.1229 -2091.1229 16231.019 -16231.019 + 200 1814.7529 -2083.9976 -2083.9976 17122.298 -17122.298 +Loop time of 0.228664 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 200 1814.7529 -2083.9976 -2083.9976 17122.298 -17122.298 + 217 1814.7529 -2213.2613 -2213.2613 9069.1206 -9069.1206 +Loop time of 0.0372241 on 1 procs for 17 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 200 1814.7529 -2083.245 -2083.245 15201.593 -15201.593 + 210 1801.6419 -2081.0472 -2081.0472 15342.659 -15342.659 + 220 1881.8236 -2085.0669 -2085.0669 14755.087 -14755.087 + 230 1866.0873 -2082.8539 -2082.8539 13894.752 -13894.752 + 240 1792.3297 -2076.96 -2076.96 13354.538 -13354.538 + 250 1787.3004 -2075.652 -2075.652 13316.541 -13316.541 + 260 1830.871 -2077.5427 -2077.5427 12617.353 -12617.353 + 270 1791.7089 -2074.006 -2074.006 13195.786 -13195.786 + 280 1849.0237 -2076.8667 -2076.8667 13418.75 -13418.75 + 290 1929.6949 -2081.3067 -2081.3067 14728.325 -14728.325 + 300 1879.9418 -2077.2916 -2077.2916 16541.913 -16541.913 +Loop time of 0.22818 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 300 1879.9418 -2077.2916 -2077.2916 16541.913 -16541.913 + 317 1879.9418 -2213.2283 -2213.2283 9516.969 -9516.969 +Loop time of 0.044373 on 1 procs for 17 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 300 1879.9418 -2077.2916 -2077.2916 16541.913 -16541.913 + 310 1838.8029 -2078.0409 -2078.0409 14753.009 -14753.009 + 320 1789.8725 -2076.7713 -2076.7713 15560.98 -15560.98 + 330 1950.1614 -2086.0999 -2086.0999 13361.512 -13361.512 + 340 1759.3354 -2082.9137 -2082.9137 12750.26 -12750.26 + 350 1857.8525 -2086.2264 -2086.2264 13541.869 -13541.869 + 360 1873.6249 -2090.6161 -2090.6161 12790.402 -12790.402 + 370 1704.2028 -2083.8532 -2083.8532 12022.063 -12022.063 + 380 1824.0288 -2084.9296 -2084.9296 13078.149 -13078.149 + 390 1823.8695 -2086.0185 -2086.0185 12394.039 -12394.039 + 400 1826.7938 -2087.3212 -2087.3212 11456.443 -11456.443 +Loop time of 0.228451 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 300 1826.7938 -2087.3212 -2087.3212 11456.443 -11456.443 + 310 1790.3054 -2084.4713 -2084.4713 11190.448 -11190.448 + 320 1732.854 -2080.2375 -2080.2375 11020.269 -11020.269 + 330 1679.9775 -2076.2292 -2076.2292 10476.6 -10476.6 + 340 1706.236 -2077.3108 -2077.3108 10973.286 -10973.286 + 350 1798.7321 -2082.6213 -2082.6213 12099.734 -12099.734 + 360 1827.8354 -2083.7164 -2083.7164 12269.553 -12269.553 + 370 1803.5781 -2081.3205 -2081.3205 11882.622 -11882.622 + 380 1831.5584 -2082.4022 -2082.4022 11868.591 -11868.591 + 390 1865.1115 -2083.8776 -2083.8776 12451.163 -12451.163 + 400 1885.8707 -2084.5972 -2084.5972 12777.133 -12777.133 +Loop time of 0.22865 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 400 1885.8707 -2084.5972 -2084.5972 12777.133 -12777.133 + 421 1885.8707 -2213.3072 -2213.3072 9565.3643 -9565.3643 +Loop time of 0.058778 on 1 procs for 21 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 400 1885.8707 -2084.5972 -2084.5972 12777.133 -12777.133 + 410 1840.8997 -2081.0851 -2081.0851 13049.359 -13049.359 + 420 1860.5306 -2081.9195 -2081.9195 12866.668 -12866.668 + 430 1842.0725 -2080.3072 -2080.3072 11967.296 -11967.296 + 440 1778.5284 -2075.7716 -2075.7716 11672.911 -11672.911 + 450 1792.767 -2076.3662 -2076.3662 11362.562 -11362.562 + 460 1812.368 -2077.2861 -2077.2861 11982.449 -11982.449 + 470 1805.4534 -2076.4744 -2076.4744 11355.668 -11355.668 + 480 1771.7109 -2073.8789 -2073.8789 11574.724 -11574.724 + 490 1895.5684 -2081.6811 -2081.6811 10875.512 -10875.512 + 500 1863.4356 -2079.2626 -2079.2626 12022.062 -12022.062 +Loop time of 0.228616 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 500 1863.4356 -2079.2626 -2079.2626 12022.062 -12022.062 + 519 1863.4356 -2213.2964 -2213.2964 9413.3063 -9413.3063 +Loop time of 0.051645 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 500 1863.4356 -2079.2626 -2079.2626 12022.062 -12022.062 + 510 1811.0452 -2075.5953 -2075.5953 12654.915 -12654.915 + 520 1939.3016 -2083.9091 -2083.9091 12699.136 -12699.136 + 530 1865.6263 -2079.0274 -2079.0274 13205.704 -13205.704 + 540 1840.8195 -2077.4842 -2077.4842 13607.888 -13607.888 + 550 1910.185 -2082.2276 -2082.2276 13164.337 -13164.337 + 560 1897.5018 -2081.7046 -2081.7046 12541.871 -12541.871 + 570 1805.2364 -2076.0408 -2076.0408 12518.288 -12518.288 + 580 1820.8895 -2077.5197 -2077.5197 12510.55 -12510.55 + 590 1880.7209 -2081.9748 -2081.9748 11279.988 -11279.988 + 600 1774.2632 -2075.5235 -2075.5235 10905.347 -10905.347 +Loop time of 0.229592 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 600 1774.2632 -2075.5235 -2075.5235 10905.347 -10905.347 + 621 1774.2632 -2213.3211 -2213.3211 8802.4378 -8802.4378 +Loop time of 0.0593848 on 1 procs for 21 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 600 1774.2632 -2075.5235 -2075.5235 10905.347 -10905.347 + 610 1776.4519 -2076.2072 -2076.2072 11432.057 -11432.057 + 620 1866.4889 -2082.7151 -2082.7151 11939.587 -11939.587 + 630 1757.9348 -2076.135 -2076.135 12794.432 -12794.432 + 640 1821.0434 -2080.8738 -2080.8738 12398.818 -12398.818 + 650 1878.4228 -2085.2725 -2085.2725 13017.551 -13017.551 + 660 1874.4782 -2085.7432 -2085.7432 13297.304 -13297.304 + 670 1796.8744 -2081.4171 -2081.4171 12112.746 -12112.746 + 680 1789.2824 -2081.7003 -2081.7003 11627.391 -11627.391 + 690 1769.7646 -2081.1645 -2081.1645 12468.2 -12468.2 + 700 1781.4831 -2082.6368 -2082.6368 12878.838 -12878.838 +Loop time of 0.227894 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 700 1781.4831 -2082.6368 -2082.6368 12878.838 -12878.838 + 720 1781.4831 -2213.249 -2213.249 8849.8358 -8849.8358 +Loop time of 0.0444601 on 1 procs for 20 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 700 1781.4831 -2088.3939 -2088.3939 12218.534 -12218.534 + 710 1724.4898 -2085.2684 -2085.2684 11903.569 -11903.569 + 720 1764.7152 -2088.4829 -2088.4829 11526.3 -11526.3 + 730 1724.9813 -2086.3524 -2086.3524 12129.067 -12129.067 + 740 1711.2186 -2085.8354 -2085.8354 12875.329 -12875.329 + 750 1774.7765 -2090.326 -2090.326 12385.579 -12385.579 + 760 1787.964 -2091.4692 -2091.4692 11889.535 -11889.535 + 770 1711.6992 -2086.6713 -2086.6713 12283.555 -12283.555 + 780 1717.7443 -2087.2139 -2087.2139 11537.044 -11537.044 + 790 1683.3367 -2084.9743 -2084.9743 10800.126 -10800.126 + 800 1631.6415 -2081.4408 -2081.4408 10616.296 -10616.296 +Loop time of 0.228734 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 800 1631.6415 -2081.4408 -2081.4408 10616.296 -10616.296 + 819 1631.6415 -2213.3087 -2213.3087 7818.8075 -7818.8075 +Loop time of 0.048811 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 800 1631.6415 -2081.4408 -2081.4408 10616.296 -10616.296 + 810 1790.007 -2081.8313 -2081.8313 13202.119 -13202.119 + 820 1849.219 -2084.8387 -2084.8387 12576.218 -12576.218 + 830 1792.8687 -2084.1604 -2084.1604 11392.768 -11392.768 + 840 1731.9467 -2079.4445 -2079.4445 12892.679 -12892.679 + 850 1785.6213 -2078.2286 -2078.2286 13776.917 -13776.917 + 860 1831.1149 -2080.0094 -2080.0094 12904.24 -12904.24 + 870 1819.41 -2081.0253 -2081.0253 12547.946 -12547.946 + 880 1758.8325 -2078.0286 -2078.0286 12618.106 -12618.106 + 890 1763.5444 -2075.2871 -2075.2871 13398.793 -13398.793 + 900 1808.5838 -2075.4917 -2075.4917 13281.327 -13281.327 +Loop time of 0.228458 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 800 1808.5838 -2075.4917 -2075.4917 13281.327 -13281.327 + 810 1851.8312 -2077.9782 -2077.9782 12015.32 -12015.32 + 820 1808.4808 -2074.7871 -2074.7871 11857.883 -11857.883 + 830 1828.2295 -2075.7871 -2075.7871 11715.86 -11715.86 + 840 1836.1989 -2076.03 -2076.03 12095.951 -12095.951 + 850 1806.7992 -2073.8356 -2073.8356 12485.462 -12485.462 + 860 1889.8731 -2079.0926 -2079.0926 12485.696 -12485.696 + 870 1879.6457 -2078.2828 -2078.2828 13039.623 -13039.623 + 880 1832.0939 -2075.1105 -2075.1105 12938.4 -12938.4 + 890 1875.4331 -2078.0004 -2078.0004 12216.702 -12216.702 + 900 1914.4276 -2080.7098 -2080.7098 12144.748 -12144.748 +Loop time of 0.230588 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 900 1914.4276 -2080.7098 -2080.7098 12144.748 -12144.748 + 919 1914.4276 -2213.3188 -2213.3188 9764.087 -9764.087 +Loop time of 0.0494659 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 900 1914.4276 -2081.8053 -2081.8053 13963.686 -13963.686 + 910 1810.633 -2075.2099 -2075.2099 14043.827 -14043.827 + 920 1839.0572 -2077.3907 -2077.3907 13195.428 -13195.428 + 930 1875.3856 -2080.1678 -2080.1678 12550.917 -12550.917 + 940 1774.6978 -2073.9954 -2073.9954 12878.164 -12878.164 + 950 1739.4586 -2072.1025 -2072.1025 12381.741 -12381.741 + 960 1860.7393 -2080.5553 -2080.5553 11340.855 -11340.855 + 970 1675.5209 -2068.7733 -2068.7733 12264.795 -12264.795 + 980 1794.0159 -2076.9546 -2076.9546 12079.272 -12079.272 + 990 1965.1199 -2088.653 -2088.653 12866.959 -12866.959 + 1000 1860.4796 -2082.3648 -2082.3648 14940.447 -14940.447 +Loop time of 0.230387 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1000 1860.4796 -2082.3648 -2082.3648 14940.447 -14940.447 + 1016 1860.4796 -2213.2478 -2213.2478 9385.9786 -9385.9786 +Loop time of 0.04182 on 1 procs for 16 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 1000 1860.4796 -2082.3648 -2082.3648 14940.447 -14940.447 + 1010 1725.5676 -2081.2141 -2081.2141 12659.195 -12659.195 + 1020 1776.6517 -2080.2782 -2080.2782 14283.292 -14283.292 + 1030 1892.8575 -2087.068 -2087.068 14207.132 -14207.132 + 1040 1779.8487 -2086.4423 -2086.4423 13177.279 -13177.279 + 1050 1827.1799 -2088.9648 -2088.9648 12860.512 -12860.512 + 1060 1788.3529 -2088.9653 -2088.9653 12121.719 -12121.719 + 1070 1710.9667 -2083.8206 -2083.8206 12445.746 -12445.746 + 1080 1828.553 -2086.433 -2086.433 12715.209 -12715.209 + 1090 1823.9802 -2088.7607 -2088.7607 12059.344 -12059.344 + 1100 1792.7229 -2089.0486 -2089.0486 11500.622 -11500.622 +Loop time of 0.225763 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 1000 1792.7229 -2089.0486 -2089.0486 11500.622 -11500.622 + 1010 1699.0134 -2083.5757 -2083.5757 11300.601 -11300.601 + 1020 1628.0232 -2079.447 -2079.447 11165.976 -11165.976 + 1030 1649.3552 -2081.1852 -2081.1852 11327.923 -11327.923 + 1040 1780.5559 -2090.032 -2090.032 11432.453 -11432.453 + 1050 1757.6796 -2088.6549 -2088.6549 11052.281 -11052.281 + 1060 1707.3484 -2085.4178 -2085.4178 11557.124 -11557.124 + 1070 1740.6914 -2087.5927 -2087.5927 12294.274 -12294.274 + 1080 1770.6598 -2089.4669 -2089.4669 12907.34 -12907.34 + 1090 1742.39 -2087.4355 -2087.4355 13144.749 -13144.749 + 1100 1806.4889 -2091.4432 -2091.4432 12589.891 -12589.891 +Loop time of 0.229148 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1100 1806.4889 -2091.4432 -2091.4432 12589.891 -12589.891 + 1116 1806.4889 -2213.2741 -2213.2741 9022.1362 -9022.1362 +Loop time of 0.042588 on 1 procs for 16 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 1100 1806.4889 -2091.4432 -2091.4432 12589.891 -12589.891 + 1110 1759.3742 -2088.0631 -2088.0631 12373.16 -12373.16 + 1120 1741.0508 -2086.5288 -2086.5288 11902.565 -11902.565 + 1130 1752.2435 -2086.8177 -2086.8177 11844.496 -11844.496 + 1140 1786.7182 -2088.5202 -2088.5202 11401.503 -11401.503 + 1150 1760.1379 -2086.0667 -2086.0667 11634.293 -11634.293 + 1160 1737.621 -2083.7432 -2083.7432 12261.472 -12261.472 + 1170 1706.1721 -2080.6152 -2080.6152 11900.384 -11900.384 + 1180 1692.9524 -2078.4392 -2078.4392 11857.894 -11857.894 + 1190 1845.4734 -2086.9009 -2086.9009 12368.868 -12368.868 + 1200 1931.9798 -2090.8563 -2090.8563 13231.297 -13231.297 +Loop time of 0.227931 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1200 1931.9798 -2090.8563 -2090.8563 13231.297 -13231.297 + 1217 1931.9798 -2213.2743 -2213.2743 9876.9115 -9876.9115 +Loop time of 0.0442169 on 1 procs for 17 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 1200 1931.9798 -2090.8563 -2090.8563 13231.297 -13231.297 + 1210 1844.6662 -2083.5459 -2083.5459 13676.012 -13676.012 + 1220 1823.5246 -2080.8506 -2080.8506 13754.811 -13754.811 + 1230 1855.1817 -2081.8069 -2081.8069 13072.56 -13072.56 + 1240 1817.3161 -2078.3873 -2078.3873 13440.344 -13440.344 + 1250 1846.7917 -2079.601 -2079.601 13176.331 -13176.331 + 1260 1879.5517 -2081.1956 -2081.1956 12521.935 -12521.935 + 1270 1856.8093 -2079.3203 -2079.3203 12606.391 -12606.391 + 1280 1802.8957 -2075.5089 -2075.5089 13433.639 -13433.639 + 1290 1858.5815 -2079.0007 -2079.0007 11938.06 -11938.06 + 1300 1855.8203 -2078.7061 -2078.7061 11790.601 -11790.601 +Loop time of 0.230682 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1300 1855.8203 -2078.7061 -2078.7061 11790.601 -11790.601 + 1320 1855.8203 -2213.31 -2213.31 9361.0005 -9361.0005 +Loop time of 0.0519319 on 1 procs for 20 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 1300 1855.8203 -2078.7061 -2078.7061 11790.601 -11790.601 + 1310 1874.9965 -2079.9692 -2079.9692 11644.669 -11644.669 + 1320 1769.8025 -2073.0867 -2073.0867 11913.24 -11913.24 + 1330 1767.7322 -2072.9816 -2072.9816 11519.778 -11519.778 + 1340 1877.3892 -2080.2309 -2080.2309 11401.149 -11401.149 + 1350 1832.5468 -2077.3496 -2077.3496 11388.096 -11388.096 + 1360 1824.2863 -2076.9333 -2076.9333 13175.108 -13175.108 + 1370 1878.976 -2080.7152 -2080.7152 13742.012 -13742.012 + 1380 1853.0704 -2079.2587 -2079.2587 13419.479 -13419.479 + 1390 1879.4579 -2081.3358 -2081.3358 13342.696 -13342.696 + 1400 1900.1245 -2083.1407 -2083.1407 13418.759 -13418.759 +Loop time of 0.228864 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1400 1900.1245 -2083.1407 -2083.1407 13418.759 -13418.759 + 1418 1900.1245 -2213.3012 -2213.3012 9665.7068 -9665.7068 +Loop time of 0.0449259 on 1 procs for 18 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 1400 1900.1245 -2083.1407 -2083.1407 13418.759 -13418.759 + 1410 1901.6666 -2083.8299 -2083.8299 13518.235 -13518.235 + 1420 1818.6697 -2079.0462 -2079.0462 13733.805 -13733.805 + 1430 1760.3629 -2075.8907 -2075.8907 13140.244 -13140.244 + 1440 1797.4632 -2078.982 -2078.982 11102.802 -11102.802 + 1450 1787.354 -2078.9476 -2078.9476 11338.448 -11338.448 + 1460 1762.8326 -2077.925 -2077.925 11770.958 -11770.958 + 1470 1798.49 -2080.8371 -2080.8371 11559.353 -11559.353 + 1480 1811.1557 -2082.2118 -2082.2118 13113.303 -13113.303 + 1490 1874.659 -2086.985 -2086.985 13079.855 -13079.855 + 1500 1882.075 -2088.1491 -2088.1491 13822.082 -13822.082 +Loop time of 0.230282 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1500 1882.075 -2088.1491 -2088.1491 13822.082 -13822.082 + 1519 1882.075 -2213.3023 -2213.3023 9541.1899 -9541.1899 +Loop time of 0.0428538 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 1500 1882.075 -2088.1491 -2088.1491 13822.082 -13822.082 + 1510 1847.5745 -2086.6473 -2086.6473 13865.395 -13865.395 + 1520 1776.4045 -2082.7466 -2082.7466 12604.819 -12604.819 + 1530 1744.8455 -2081.3864 -2081.3864 11823.185 -11823.185 + 1540 1769.32 -2083.6389 -2083.6389 10753.254 -10753.254 + 1550 1767.1256 -2084.0617 -2084.0617 10187.637 -10187.637 + 1560 1736.4738 -2082.5362 -2082.5362 11049.891 -11049.891 + 1570 1700.4926 -2080.5399 -2080.5399 12042.247 -12042.247 + 1580 1696.0678 -2080.4908 -2080.4908 11552.055 -11552.055 + 1590 1720.0071 -2082.1654 -2082.1654 11110.307 -11110.307 + 1600 1810.361 -2088.1464 -2088.1464 11402.751 -11402.751 +Loop time of 0.229181 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1600 1810.361 -2088.1464 -2088.1464 11402.751 -11402.751 + 1617 1810.361 -2213.2909 -2213.2909 9047.1326 -9047.1326 +Loop time of 0.0454371 on 1 procs for 17 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 1600 1810.361 -2088.1464 -2088.1464 11402.751 -11402.751 + 1610 1738.2296 -2084.0656 -2084.0656 11367.025 -11367.025 + 1620 1732.2548 -2079.551 -2079.551 11352.482 -11352.482 + 1630 1823.6067 -2081.0447 -2081.0447 11759.019 -11759.019 + 1640 1747.0418 -2077.4773 -2077.4773 11967.929 -11967.929 + 1650 1811.7099 -2078.1627 -2078.1627 11353.138 -11353.138 + 1660 1706.9977 -2071.9188 -2071.9188 10638.169 -10638.169 + 1670 1829.7223 -2073.7338 -2073.7338 11869.478 -11869.478 + 1680 1811.4357 -2074.3495 -2074.3495 12307.737 -12307.737 + 1690 1714.1408 -2068.5122 -2068.5122 13422.716 -13422.716 + 1700 1889.8094 -2074.2435 -2074.2435 13671.805 -13671.805 +Loop time of 0.226494 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 1600 1889.8094 -2074.2435 -2074.2435 13671.805 -13671.805 + 1610 1960.8575 -2078.866 -2078.866 12934.864 -12934.864 + 1620 1923.6166 -2076.54 -2076.54 14112.707 -14112.707 + 1630 1944.7555 -2078.2457 -2078.2457 13865.325 -13865.325 + 1640 1902.2989 -2075.9002 -2075.9002 13297.512 -13297.512 + 1650 1849.5907 -2072.9273 -2072.9273 13933.385 -13933.385 + 1660 1926.326 -2078.5135 -2078.5135 13981.854 -13981.854 + 1670 1920.9614 -2078.7358 -2078.7358 13767.146 -13767.146 + 1680 1850.6527 -2074.6766 -2074.6766 13812.372 -13812.372 + 1690 1863.9535 -2076.0517 -2076.0517 12782.004 -12782.004 + 1700 1893.9231 -2078.4898 -2078.4898 12720.592 -12720.592 +Loop time of 0.228946 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1700 1893.9231 -2078.4898 -2078.4898 12720.592 -12720.592 + 1716 1893.9231 -2213.2837 -2213.2837 9620.0072 -9620.0072 +Loop time of 0.0387161 on 1 procs for 16 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 1700 1893.9231 -2078.4898 -2078.4898 12720.592 -12720.592 + 1710 1875.7299 -2077.7377 -2077.7377 13345.116 -13345.116 + 1720 1898.0515 -2079.6613 -2079.6613 14132.452 -14132.452 + 1730 1882.8777 -2079.146 -2079.146 13699.059 -13699.059 + 1740 1816.9287 -2075.2717 -2075.2717 13073.965 -13073.965 + 1750 1862.4091 -2078.7296 -2078.7296 12789.163 -12789.163 + 1760 1893.0397 -2081.2522 -2081.2522 13312.699 -13312.699 + 1770 1834.7444 -2077.9575 -2077.9575 14033.233 -14033.233 + 1780 1864.6391 -2080.5104 -2080.5104 13228.094 -13228.094 + 1790 1854.6185 -2080.4852 -2080.4852 12156.34 -12156.34 + 1800 1783.2906 -2076.4283 -2076.4283 12334.453 -12334.453 +Loop time of 0.228757 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1800 1783.2906 -2076.4283 -2076.4283 12334.453 -12334.453 + 1817 1783.2906 -2213.2924 -2213.2924 8858.239 -8858.239 +Loop time of 0.0428009 on 1 procs for 17 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 1800 1783.2906 -2076.1141 -2076.1141 12468.46 -12468.46 + 1810 1845.4581 -2080.8627 -2080.8627 12506.58 -12506.58 + 1820 1801.3296 -2078.6098 -2078.6098 13055.572 -13055.572 + 1830 1777.9523 -2077.7188 -2077.7188 12729.867 -12729.867 + 1840 1758.541 -2077.0154 -2077.0154 12518.443 -12518.443 + 1850 1828.6136 -2082.1861 -2082.1861 11837.329 -11837.329 + 1860 1826.6839 -2082.6205 -2082.6205 12848.747 -12848.747 + 1870 1848.9771 -2084.6985 -2084.6985 14273.245 -14273.245 + 1880 1859.0854 -2086.037 -2086.037 13956.23 -13956.23 + 1890 1826.3509 -2084.6002 -2084.6002 13737.356 -13737.356 + 1900 1856.0966 -2087.3351 -2087.3351 13759.117 -13759.117 +Loop time of 0.228033 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1900 1856.0966 -2087.3351 -2087.3351 13759.117 -13759.117 + 1921 1856.0966 -2213.3256 -2213.3256 9364.6843 -9364.6843 +Loop time of 0.0563731 on 1 procs for 21 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 1900 1856.0966 -2087.3351 -2087.3351 13759.117 -13759.117 + 1910 1732.1651 -2081.2025 -2081.2025 13648.771 -13648.771 + 1920 1791.3554 -2081.3056 -2081.3056 13652.014 -13652.014 + 1930 1824.4855 -2083.5698 -2083.5698 13761.469 -13761.469 + 1940 1789.0389 -2083.4838 -2083.4838 12938.14 -12938.14 + 1950 1754.5722 -2081.062 -2081.062 13678.133 -13678.133 + 1960 1790.0373 -2080.9357 -2080.9357 13972.404 -13972.404 + 1970 1815.9084 -2082.4892 -2082.4892 13423.516 -13423.516 + 1980 1741.0456 -2079.056 -2079.056 13024.446 -13024.446 + 1990 1845.2042 -2082.4853 -2082.4853 12369.149 -12369.149 + 2000 1726.2212 -2078.0219 -2078.0219 12670.669 -12670.669 +Loop time of 0.228263 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 1900 1726.2212 -2078.0219 -2078.0219 12670.669 -12670.669 + 1910 1859.235 -2087.1634 -2087.1634 12382.624 -12382.624 + 1920 1859.3456 -2087.6091 -2087.6091 12482.545 -12482.545 + 1930 1748.0548 -2080.7392 -2080.7392 13217.457 -13217.457 + 1940 1876.5822 -2089.6972 -2089.6972 12827.369 -12827.369 + 1950 1858.9549 -2089.1237 -2089.1237 12267.563 -12267.563 + 1960 1661.6597 -2076.6976 -2076.6976 13069.247 -13069.247 + 1970 1739.6756 -2082.3166 -2082.3166 13000.655 -13000.655 + 1980 1831.8527 -2088.8393 -2088.8393 11823.386 -11823.386 + 1990 1661.818 -2078.0492 -2078.0492 12159.308 -12159.308 + 2000 1700.7919 -2080.912 -2080.912 11889.457 -11889.457 +Loop time of 0.230409 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2000 1700.7919 -2080.912 -2080.912 11889.457 -11889.457 + 2019 1700.7919 -2213.3012 -2213.3012 8294.8879 -8294.8879 +Loop time of 0.0511601 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 2000 1700.7919 -2080.912 -2080.912 11889.457 -11889.457 + 2010 1861.3608 -2091.7401 -2091.7401 11627.567 -11627.567 + 2020 1723.5921 -2082.9109 -2082.9109 11679.426 -11679.426 + 2030 1715.155 -2082.5582 -2082.5582 12295.003 -12295.003 + 2040 1850.4844 -2091.6449 -2091.6449 12563.959 -12563.959 + 2050 1761.29 -2085.9529 -2085.9529 13011.92 -13011.92 + 2060 1706.9101 -2082.541 -2082.541 13421.673 -13421.673 + 2070 1819.5707 -2090.0959 -2090.0959 12744.935 -12744.935 + 2080 1798.901 -2088.8739 -2088.8739 12477.746 -12477.746 + 2090 1722.8968 -2084.0198 -2084.0198 12266.395 -12266.395 + 2100 1780.5329 -2087.9446 -2087.9446 12351.983 -12351.983 +Loop time of 0.228013 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2100 1780.5329 -2087.9446 -2087.9446 12351.983 -12351.983 + 2118 1780.5329 -2213.3048 -2213.3048 8843.7542 -8843.7542 +Loop time of 0.0483091 on 1 procs for 18 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 2100 1780.5329 -2081.5748 -2081.5748 11485.708 -11485.708 +Loop time of 7.17718 on 1 procs for 18 steps with 511 atoms + +PRD stats: + Dephase time (%) = 1.3562 (18.896) + Dynamics time (%) = 4.58155 (63.835) + Quench time (%) = 0.945275 (13.1706) + Other time (%) = 0.0760477 (1.05958) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 13354 ave 13354 max 13354 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 13354 +Ave neighs/atom = 26.1331 +Neighbor list builds = 98 +Dangerous builds = 0 diff --git a/examples/prd/log.prd.3.18Feb13.linux.4 b/examples/prd/log.prd.3.18Feb13.linux.4 new file mode 100644 index 000000000..dde75792f --- /dev/null +++ b/examples/prd/log.prd.3.18Feb13.linux.4 @@ -0,0 +1,631 @@ +LAMMPS (18 Feb 2013) +Processor partition = 3 +# Parallel replica dynamics model for a single vacancy in bulk Si +# events occur when a neighboring atom diffuses to the vacant site +# run this on multiple partitions as +# mpirun -np 4 lmp_g++ -partition 4x1 -in in.prd + +#log none + +units metal + +atom_style atomic +atom_modify map array +boundary p p p +atom_modify sort 0 0.0 + +# temperature + +variable t equal 1800.0 + +# coordination number cutoff + +variable r equal 2.835 + +# minimization parameters + +variable etol equal 1.0e-5 +variable ftol equal 1.0e-5 +variable maxiter equal 100 +variable maxeval equal 100 +variable dmax equal 1.0e-1 + +# diamond unit cell + +variable a equal 5.431 +lattice custom $a a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25 +lattice custom 5.4310000000000000497 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25 +Lattice spacing in x,y,z = 5.431 5.431 5.431 + +region myreg block 0 4 0 4 0 4 +create_box 1 myreg +Created orthogonal box = (0 0 0) to (21.724 21.724 21.724) + 1 by 1 by 1 MPI processor grid +create_atoms 1 region myreg +Created 512 atoms + +mass 1 28.06 + +group Si type 1 +512 atoms in group Si + +velocity all create $t 5287287 mom yes rot yes dist gaussian +velocity all create 1800 5287287 mom yes rot yes dist gaussian + +# make a vacancy + +group del id 300 +1 atoms in group del +delete_atoms group del +Deleted 1 atoms, new total = 511 + +pair_style sw +pair_coeff * * Si.sw Si + +thermo 10 + +fix 1 all nvt temp $t $t 0.1 +fix 1 all nvt temp 1800 $t 0.1 +fix 1 all nvt temp 1800 1800 0.1 + +timestep 1.0e-3 +neighbor 1.0 bin +neigh_modify every 1 delay 10 check yes + +# equilibrate + +run 100 +Memory usage per processor = 2.0318 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1802.5039 -2211.666 0 -2092.8401 12351.692 + 10 996.01982 -2158.3093 0 -2092.649 14285.475 + 20 590.09928 -2131.1531 0 -2092.2521 12113.964 + 30 1033.01 -2159.2522 0 -2091.1534 6860.4116 + 40 724.76581 -2137.281 0 -2089.5025 5999.4372 + 50 489.66604 -2120.8082 0 -2088.5281 6403.4234 + 60 960.70653 -2150.7394 0 -2087.407 5687.324 + 70 908.41498 -2145.7665 0 -2085.8813 8220.9655 + 80 796.82286 -2137.1227 0 -2084.5941 11307.153 + 90 1245.9045 -2164.9841 0 -2082.8507 11282.071 + 100 1083.0647 -2152.0805 0 -2080.682 12015.018 +Loop time of 0.199962 on 1 procs for 100 steps with 511 atoms + +Pair time (%) = 0.195804 (97.9207) +Neigh time (%) = 0.00138426 (0.692261) +Comm time (%) = 0.000849485 (0.424824) +Outpt time (%) = 6.74725e-05 (0.0337427) +Other time (%) = 0.00185657 (0.92846) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 13996 ave 13996 max 13996 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 13996 +Ave neighs/atom = 27.3894 +Neighbor list builds = 2 +Dangerous builds = 0 + +# only output atoms near vacancy + +compute coord all coord/atom $r +compute coord all coord/atom 2.8349999999999999645 + +#dump events all custom 1 dump.prd id type x y z +#dump_modify events thresh c_coord != 4 + +compute patom all pe/atom +compute pe all reduce sum c_patom +compute satom all stress/atom +compute str all reduce sum c_satom[1] c_satom[2] c_satom[3] +variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol) + +thermo_style custom step temp pe c_pe press v_press + +compute 1 all event/displace 0.5 + +prd 2000 100 10 10 100 1 54985 temp $t min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform +prd 2000 100 10 10 100 1 54985 temp 1800 min ${etol} ${ftol} ${maxiter} ${maxeval} vel all uniform +prd 2000 100 10 10 100 1 54985 temp 1800 min 1.0000000000000000818e-05 ${ftol} ${maxiter} ${maxeval} vel all uniform +prd 2000 100 10 10 100 1 54985 temp 1800 min 1.0000000000000000818e-05 1.0000000000000000818e-05 ${maxiter} ${maxeval} vel all uniform +prd 2000 100 10 10 100 1 54985 temp 1800 min 1.0000000000000000818e-05 1.0000000000000000818e-05 100 ${maxeval} vel all uniform +prd 2000 100 10 10 100 1 54985 temp 1800 min 1.0000000000000000818e-05 1.0000000000000000818e-05 100 100 vel all uniform +WARNING: Resetting reneighboring criteria during PRD (prd.cpp:201) +Memory usage per processor = 3.74842 Mbytes +Step Temp PotEng pe Press press + 100 1083.0647 -2152.0805 -2152.0805 12015.018 -12015.018 + 110 1083.0647 -2211.0684 -2211.0684 7372.2593 -7372.2593 + 119 1083.0647 -2211.6557 -2211.6557 7411.1722 -7411.1722 +Loop time of 0.0556021 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 100 1083.0647 -2152.0805 -2152.0805 12015.018 -12015.018 + 110 1495.0763 -2129.2427 -2129.2427 17292.034 -17292.034 + 120 1695.6936 -2119.9568 -2119.9568 19395.276 -19395.276 + 130 1720.2165 -2112.5918 -2112.5918 19379.647 -19379.647 + 140 1792.9012 -2110.2027 -2110.2027 20162.681 -20162.681 + 150 1826.4633 -2110.1906 -2110.1906 19821.473 -19821.473 + 160 1707.1346 -2102.4592 -2102.4592 19283.638 -19283.638 + 170 1889.7308 -2106.7875 -2106.7875 19121.04 -19121.04 + 180 1726.1399 -2100.5051 -2100.5051 17912.961 -17912.961 + 190 1725.2909 -2094.183 -2094.183 17836.706 -17836.706 + 200 1797.4072 -2092.6159 -2092.6159 17749.283 -17749.283 +Loop time of 0.219582 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 100 1797.4072 -2092.6159 -2092.6159 17749.283 -17749.283 + 110 1749.1865 -2088.09 -2088.09 17886.987 -17886.987 + 120 1730.091 -2085.5138 -2085.5138 16298.238 -16298.238 + 130 1725.5695 -2083.8602 -2083.8602 14810.515 -14810.515 + 140 1742.8337 -2083.604 -2083.604 14304.4 -14304.4 + 150 1755.1691 -2082.9974 -2082.9974 14289.749 -14289.749 + 160 1730.1652 -2079.9294 -2079.9294 14796.483 -14796.483 + 170 1746.47 -2079.5667 -2079.5667 14891.286 -14891.286 + 180 1867.6791 -2086.0994 -2086.0994 15143.089 -15143.089 + 190 1826.3577 -2081.9693 -2081.9693 14842.324 -14842.324 + 200 1890.4086 -2084.9324 -2084.9324 15298.464 -15298.464 +Loop time of 0.228683 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 200 1890.4086 -2084.9324 -2084.9324 15298.464 -15298.464 + 218 1890.4086 -2213.3051 -2213.3051 9595.2117 -9595.2117 +Loop time of 0.0460262 on 1 procs for 18 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 200 1890.4086 -2083.245 -2083.245 15721.201 -15721.201 + 210 1895.0321 -2082.3794 -2082.3794 16182.652 -16182.652 + 220 1967.6529 -2086.173 -2086.173 15532.872 -15532.872 + 230 1820.3126 -2075.6591 -2075.6591 15093.435 -15093.435 + 240 1713.4056 -2067.9324 -2067.9324 14623.702 -14623.702 + 250 1806.5325 -2073.3192 -2073.3192 13241.861 -13241.861 + 260 1838.2185 -2074.62 -2074.62 12793.039 -12793.039 + 270 1796.1907 -2071.1002 -2071.1002 13382.202 -13382.202 + 280 1855.3253 -2074.2821 -2074.2821 14014.125 -14014.125 + 290 1915.1832 -2077.5543 -2077.5543 15817.805 -15817.805 + 300 1943.8007 -2078.9069 -2078.9069 17664.976 -17664.976 +Loop time of 0.233072 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 300 1943.8007 -2078.9069 -2078.9069 17664.976 -17664.976 + 320 1943.8007 -2213.3262 -2213.3262 9968.2615 -9968.2615 +Loop time of 0.0541098 on 1 procs for 20 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 300 1943.8007 -2078.9069 -2078.9069 17664.976 -17664.976 + 310 1830.358 -2077.8168 -2077.8168 14980.856 -14980.856 + 320 1816.8748 -2078.525 -2078.525 14548.875 -14548.875 + 330 1812.5384 -2078.949 -2078.949 13614.012 -13614.012 + 340 1854.3003 -2082.1223 -2082.1223 13185.902 -13185.902 + 350 1853.1764 -2085.2567 -2085.2567 12110.408 -12110.408 + 360 1853.1119 -2088.4344 -2088.4344 12224.055 -12224.055 + 370 1837.6042 -2090.6376 -2090.6376 11312.576 -11312.576 + 380 1790.0042 -2089.7364 -2089.7364 11726.39 -11726.39 + 390 1704.071 -2083.1405 -2083.1405 11697.254 -11697.254 + 400 1828.0893 -2084.6844 -2084.6844 12331.728 -12331.728 +Loop time of 0.226976 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 300 1828.0893 -2084.6844 -2084.6844 12331.728 -12331.728 + 310 1818.7058 -2083.7777 -2083.7777 13364.201 -13364.201 + 320 1784.6932 -2081.2738 -2081.2738 13319.356 -13319.356 + 330 1781.3136 -2080.7661 -2080.7661 12726.586 -12726.586 + 340 1850.504 -2085.0411 -2085.0411 12804.72 -12804.72 + 350 1806.9896 -2081.9086 -2081.9086 12799.418 -12799.418 + 360 1797.0754 -2081.008 -2081.008 12932.182 -12932.182 + 370 1939.3485 -2090.1815 -2090.1815 12022.081 -12022.081 + 380 1833.459 -2083.0989 -2083.0989 12722.114 -12722.114 + 390 1767.2468 -2078.7079 -2078.7079 12994.83 -12994.83 + 400 1840.9497 -2083.5253 -2083.5253 12470.362 -12470.362 +Loop time of 0.227942 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 400 1840.9497 -2083.5253 -2083.5253 12470.362 -12470.362 + 418 1840.9497 -2213.3059 -2213.3059 9257.8757 -9257.8757 +Loop time of 0.046737 on 1 procs for 18 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 400 1840.9497 -2083.5253 -2083.5253 12470.362 -12470.362 + 410 1825.8375 -2082.5217 -2082.5217 12012.844 -12012.844 + 420 1723.3215 -2075.7602 -2075.7602 11394.557 -11394.557 + 430 1764.1446 -2078.4055 -2078.4055 9429.6621 -9429.6621 + 440 1722.8256 -2075.5423 -2075.5423 10622.932 -10622.932 + 450 1746.9424 -2076.92 -2076.92 11529.679 -11529.679 + 460 1837.7686 -2082.6258 -2082.6258 12192.008 -12192.008 + 470 1853.9148 -2083.4249 -2083.4249 13244.632 -13244.632 + 480 1853.6885 -2083.2159 -2083.2159 14116.299 -14116.299 + 490 1915.2224 -2087.1642 -2087.1642 14632.565 -14632.565 + 500 1936.7625 -2088.6317 -2088.6317 14188.134 -14188.134 +Loop time of 0.226231 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 500 1936.7625 -2088.6317 -2088.6317 14188.134 -14188.134 + 519 1936.7625 -2213.3032 -2213.3032 9913.4596 -9913.4596 +Loop time of 0.0458939 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 500 1936.7625 -2088.6317 -2088.6317 14188.134 -14188.134 + 510 1834.5516 -2082.0916 -2082.0916 13945.662 -13945.662 + 520 1805.8538 -2080.48 -2080.48 11915.304 -11915.304 + 530 1719.5829 -2075.0416 -2075.0416 10641.83 -10641.83 + 540 1700.9425 -2073.9843 -2073.9843 10638.084 -10638.084 + 550 1721.0296 -2075.3479 -2075.3479 10855.732 -10855.732 + 560 1792.256 -2080.0028 -2080.0028 10718.277 -10718.277 + 570 1816.469 -2081.5215 -2081.5215 12281.721 -12281.721 + 580 1898.1645 -2086.8779 -2086.8779 13891.519 -13891.519 + 590 1909.9896 -2087.7381 -2087.7381 15407.945 -15407.945 + 600 1905.9376 -2087.7136 -2087.7136 15536.218 -15536.218 +Loop time of 0.228947 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 600 1905.9376 -2087.7136 -2087.7136 15536.218 -15536.218 + 620 1905.9376 -2213.3226 -2213.3226 9705.2581 -9705.2581 +Loop time of 0.0514681 on 1 procs for 20 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 600 1905.9376 -2087.7136 -2087.7136 15536.218 -15536.218 + 610 1898.495 -2087.6161 -2087.6161 13863.644 -13863.644 + 620 1873.699 -2086.5202 -2086.5202 11778.817 -11778.817 + 630 1744.3676 -2078.5837 -2078.5837 11019.865 -11019.865 + 640 1681.2181 -2074.9263 -2074.9263 9815.9404 -9815.9404 + 650 1707.9678 -2077.065 -2077.065 10236.708 -10236.708 + 660 1719.4888 -2078.0855 -2078.0855 10716.295 -10716.295 + 670 1694.7476 -2076.6002 -2076.6002 10237.649 -10237.649 + 680 1773.8128 -2081.8591 -2081.8591 12034.22 -12034.22 + 690 1832.6905 -2085.7381 -2085.7381 12268.403 -12268.403 + 700 1872.2418 -2088.3939 -2088.3939 12841.871 -12841.871 +Loop time of 0.227463 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 700 1872.2418 -2088.3939 -2088.3939 12841.871 -12841.871 + 718 1872.2418 -2213.2732 -2213.2732 9469.3455 -9469.3455 +Loop time of 0.0468318 on 1 procs for 18 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 700 1872.2418 -2088.3939 -2088.3939 12841.871 -12841.871 + 710 1856.1726 -2087.4734 -2087.4734 12587.6 -12587.6 + 720 1809.0844 -2084.5719 -2084.5719 11962.825 -11962.825 + 730 1813.7498 -2085.1228 -2085.1228 12275.918 -12275.918 + 740 1778.4404 -2083.0339 -2083.0339 12609.945 -12609.945 + 750 1793.7621 -2084.2846 -2084.2846 12022.021 -12022.021 + 760 1756.218 -2082.0146 -2082.0146 11970.105 -11970.105 + 770 1788.1399 -2084.3038 -2084.3038 11486.204 -11486.204 + 780 1752.5386 -2082.1061 -2082.1061 11773.768 -11773.768 + 790 1737.5719 -2081.2139 -2081.2139 12812.397 -12812.397 + 800 1760.5292 -2082.7503 -2082.7503 13832.216 -13832.216 +Loop time of 0.229003 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 800 1760.5292 -2082.7503 -2082.7503 13832.216 -13832.216 + 817 1760.5292 -2213.2818 -2213.2818 8701.2542 -8701.2542 +Loop time of 0.0445819 on 1 procs for 17 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 800 1760.5292 -2082.7503 -2082.7503 13832.216 -13832.216 + 810 1824.7855 -2084.3929 -2084.3929 13668.719 -13668.719 + 820 1712.4425 -2078.6074 -2078.6074 12847.66 -12847.66 + 830 1875.2236 -2083.5586 -2083.5586 12721.192 -12721.192 + 840 1802.2145 -2083.7392 -2083.7392 11989.282 -11989.282 + 850 1820.2177 -2085.1324 -2085.1324 11057.193 -11057.193 + 860 1730.3595 -2080.5914 -2080.5914 11507.405 -11507.405 + 870 1809.9784 -2081.2823 -2081.2823 12298.894 -12298.894 + 880 1803.9222 -2081.5723 -2081.5723 11947.359 -11947.359 + 890 1757.0085 -2078.7491 -2078.7491 12561.76 -12561.76 + 900 1809.447 -2079.3762 -2079.3762 12554.534 -12554.534 +Loop time of 0.229334 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 800 1809.447 -2079.3762 -2079.3762 12554.534 -12554.534 + 810 1806.5101 -2079.1895 -2079.1895 11903.119 -11903.119 + 820 1785.2438 -2077.8038 -2077.8038 11702.485 -11702.485 + 830 1781.1685 -2077.5303 -2077.5303 12703.961 -12703.961 + 840 1863.47 -2082.9537 -2082.9537 13361.794 -13361.794 + 850 1879.7765 -2084.0849 -2084.0849 14480.503 -14480.503 + 860 1906.2551 -2086.0185 -2086.0185 14752.263 -14752.263 + 870 1882.1344 -2084.7545 -2084.7545 15091.996 -15091.996 + 880 1868.6595 -2084.3355 -2084.3355 14227.917 -14227.917 + 890 1806.8883 -2080.8098 -2080.8098 13418.625 -13418.625 + 900 1813.034 -2081.8053 -2081.8053 13267.308 -13267.308 +Loop time of 0.228557 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 900 1813.034 -2081.8053 -2081.8053 13267.308 -13267.308 + 917 1813.034 -2213.2328 -2213.2328 9058.7627 -9058.7627 +Loop time of 0.0433311 on 1 procs for 17 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 900 1813.034 -2081.8053 -2081.8053 13267.308 -13267.308 + 910 1790.47 -2080.925 -2080.925 13187.347 -13187.347 + 920 1773.8688 -2080.4392 -2080.4392 12634.894 -12634.894 + 930 1785.9855 -2081.8252 -2081.8252 12561.505 -12561.505 + 940 1801.3588 -2083.4277 -2083.4277 12028.691 -12028.691 + 950 1778.6138 -2082.521 -2082.521 12646.355 -12646.355 + 960 1764.4699 -2082.1518 -2082.1518 11945.626 -11945.626 + 970 1778.2914 -2083.5962 -2083.5962 11676.59 -11676.59 + 980 1763.0077 -2083.0977 -2083.0977 12675.07 -12675.07 + 990 1724.8156 -2081.0275 -2081.0275 12706.385 -12706.385 + 1000 1789.1021 -2085.6571 -2085.6571 12733.814 -12733.814 +Loop time of 0.228717 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1000 1789.1021 -2085.6571 -2085.6571 12733.814 -12733.814 + 1019 1789.1021 -2213.3142 -2213.3142 8903.9364 -8903.9364 +Loop time of 0.0541492 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 1000 1789.1021 -2085.6571 -2085.6571 12733.814 -12733.814 + 1010 1803.5662 -2086.2788 -2086.2788 12296.832 -12296.832 + 1020 1721.4631 -2081.4632 -2081.4632 12617.022 -12617.022 + 1030 1901.5059 -2088.5616 -2088.5616 13322.949 -13322.949 + 1040 1790.4919 -2088.3943 -2088.3943 11842.661 -11842.661 + 1050 1728.9375 -2084.1491 -2084.1491 11186.843 -11186.843 + 1060 1822.9805 -2086.1115 -2086.1115 11654.623 -11654.623 + 1070 1793.5987 -2086.1655 -2086.1655 11565.879 -11565.879 + 1080 1774.9684 -2085.0099 -2085.0099 11788.082 -11788.082 + 1090 1875.45 -2090.5357 -2090.5357 12023.082 -12023.082 + 1100 1770.2149 -2089.1678 -2089.1678 11314.012 -11314.012 +Loop time of 0.228125 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 1000 1770.2149 -2089.1678 -2089.1678 11314.012 -11314.012 + 1010 1751.5551 -2088.5144 -2088.5144 11418.611 -11418.611 + 1020 1783.4529 -2091.1906 -2091.1906 11869.563 -11869.563 + 1030 1724.468 -2087.853 -2087.853 11660.095 -11660.095 + 1040 1700.0952 -2086.721 -2086.721 10696.55 -10696.55 + 1050 1760.1423 -2091.0982 -2091.0982 9178.1354 -9178.1354 + 1060 1644.0734 -2083.7826 -2083.7826 9093.1125 -9093.1125 + 1070 1613.8056 -2081.9631 -2081.9631 9591.8493 -9591.8493 + 1080 1709.8502 -2088.2878 -2088.2878 9538.5577 -9538.5577 + 1090 1676.8021 -2085.9346 -2085.9346 10766.925 -10766.925 + 1100 1718.403 -2088.3484 -2088.3484 10949.517 -10949.517 +Loop time of 0.227946 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1100 1718.403 -2088.3484 -2088.3484 10949.517 -10949.517 + 1117 1718.403 -2213.2587 -2213.2587 8409.3544 -8409.3544 +Loop time of 0.045167 on 1 procs for 17 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 1100 1718.403 -2088.3484 -2088.3484 10949.517 -10949.517 + 1110 1765.1951 -2090.924 -2090.924 10989.261 -10989.261 + 1120 1739.4922 -2088.58 -2088.58 11689.558 -11689.558 + 1130 1727.0447 -2086.942 -2086.942 12283.035 -12283.035 + 1140 1785.7915 -2089.784 -2089.784 11818.431 -11818.431 + 1150 1809.8869 -2090.1546 -2090.1546 10879.76 -10879.76 + 1160 1744.4121 -2084.5197 -2084.5197 11286.034 -11286.034 + 1170 1757.7394 -2084.0004 -2084.0004 11548.282 -11548.282 + 1180 1821.8601 -2086.7401 -2086.7401 11282.746 -11282.746 + 1190 1801.9718 -2084.0004 -2084.0004 11879.914 -11879.914 + 1200 1778.413 -2081.1797 -2081.1797 11763.504 -11763.504 +Loop time of 0.228988 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1200 1778.413 -2081.1797 -2081.1797 11763.504 -11763.504 + 1220 1778.413 -2213.2935 -2213.2935 8826.8778 -8826.8778 +Loop time of 0.056355 on 1 procs for 20 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 1200 1778.413 -2081.1797 -2081.1797 11763.504 -11763.504 + 1210 1779.9735 -2080.1523 -2080.1523 11767.914 -11767.914 + 1220 1761.523 -2077.9508 -2077.9508 12102.479 -12102.479 + 1230 1799.751 -2079.6111 -2079.6111 11976.738 -11976.738 + 1240 1852.8341 -2082.3812 -2082.3812 12122.449 -12122.449 + 1250 1835.3624 -2080.6598 -2080.6598 12594.439 -12594.439 + 1260 1822.3142 -2079.3754 -2079.3754 12980.571 -12980.571 + 1270 1824.7898 -2079.2048 -2079.2048 13133.515 -13133.515 + 1280 1835.3097 -2079.6291 -2079.6291 13141.016 -13141.016 + 1290 1918.3152 -2084.9315 -2084.9315 12831.552 -12831.552 + 1300 1872.0268 -2081.8383 -2081.8383 12855.872 -12855.872 +Loop time of 0.229217 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1300 1872.0268 -2081.8383 -2081.8383 12855.872 -12855.872 + 1320 1872.0268 -2213.3016 -2213.3016 9471.4837 -9471.4837 +Loop time of 0.0549281 on 1 procs for 20 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 1300 1872.0268 -2081.8383 -2081.8383 12855.872 -12855.872 + 1310 1842.2091 -2079.9447 -2079.9447 11930.547 -11930.547 + 1320 1839.1324 -2079.8702 -2079.8702 11520.211 -11520.211 + 1330 1781.5944 -2076.2294 -2076.2294 12517.772 -12517.772 + 1340 1808.2791 -2078.1377 -2078.1377 12331.797 -12331.797 + 1350 1825.5011 -2079.4214 -2079.4214 12959.817 -12959.817 + 1360 1805.1617 -2078.2612 -2078.2612 12283.097 -12283.097 + 1370 1794.2198 -2077.7174 -2077.7174 11854.379 -11854.379 + 1380 1856.0315 -2081.9959 -2081.9959 12222.656 -12222.656 + 1390 1830.6929 -2080.5837 -2080.5837 12676.219 -12676.219 + 1400 1787.3453 -2078.0218 -2078.0218 12795.723 -12795.723 +Loop time of 0.229278 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1400 1787.3453 -2078.0218 -2078.0218 12795.723 -12795.723 + 1419 1787.3453 -2213.3099 -2213.3099 8888.2838 -8888.2838 +Loop time of 0.0524161 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 1400 1787.3453 -2083.1407 -2083.1407 12644.184 -12644.184 + 1410 1858.6264 -2088.1699 -2088.1699 13665.536 -13665.536 + 1420 1836.7078 -2087.1342 -2087.1342 13718.627 -13718.627 + 1430 1761.5946 -2082.6238 -2082.6238 13729.715 -13729.715 + 1440 1825.9335 -2087.3258 -2087.3258 13009.414 -13009.414 + 1450 1817.7629 -2087.2906 -2087.2906 12876.965 -12876.965 + 1460 1773.2189 -2084.9022 -2084.9022 12124.77 -12124.77 + 1470 1742.8153 -2083.4385 -2083.4385 11686.602 -11686.602 + 1480 1741.4145 -2083.843 -2083.843 11494.225 -11494.225 + 1490 1765.3668 -2085.8995 -2085.8995 11215.781 -11215.781 + 1500 1760.2197 -2086.0116 -2086.0116 11232.652 -11232.652 +Loop time of 0.228275 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1500 1760.2197 -2086.0116 -2086.0116 11232.652 -11232.652 + 1517 1760.2197 -2213.245 -2213.245 8696.1847 -8696.1847 +Loop time of 0.0442488 on 1 procs for 17 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 1500 1760.2197 -2088.1491 -2088.1491 12985.172 -12985.172 + 1510 1927.1878 -2099.7308 -2099.7308 12023.236 -12023.236 + 1520 1616.4053 -2079.8776 -2079.8776 12507.037 -12507.037 + 1530 1598.2599 -2079.1598 -2079.1598 11597.301 -11597.301 + 1540 1792.8199 -2092.3519 -2092.3519 10302.629 -10302.629 + 1550 1633.2272 -2082.1258 -2082.1258 11028.733 -11028.733 + 1560 1596.4787 -2079.8411 -2079.8411 11401.206 -11401.206 + 1570 1803.3749 -2093.4571 -2093.4571 11211.847 -11211.847 + 1580 1632.0154 -2081.9939 -2081.9939 13381.635 -13381.635 + 1590 1718.3971 -2087.372 -2087.372 14772.258 -14772.258 + 1600 2048.734 -2108.6472 -2108.6472 14338.8 -14338.8 +Loop time of 0.229118 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1600 2048.734 -2108.6472 -2108.6472 14338.8 -14338.8 + 1618 2048.734 -2213.2799 -2213.2799 10685.447 -10685.447 +Loop time of 0.03898 on 1 procs for 18 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 1600 2048.734 -2108.6472 -2108.6472 14338.8 -14338.8 + 1610 1699.675 -2080.9037 -2080.9037 11840.386 -11840.386 + 1620 1817.4828 -2081.4111 -2081.4111 13490.885 -13490.885 + 1630 1813.0686 -2081.5266 -2081.5266 13881.909 -13881.909 + 1640 1779.9893 -2079.3276 -2079.3276 13857.386 -13857.386 + 1650 1937.4396 -2087.3853 -2087.3853 13788.514 -13788.514 + 1660 1762.8309 -2083.9296 -2083.9296 12151.903 -12151.903 + 1670 1791.277 -2082.2407 -2082.2407 12210.144 -12210.144 + 1680 1803.435 -2081.2765 -2081.2765 12398.317 -12398.317 + 1690 1802.7286 -2080.2585 -2080.2585 12311.1 -12311.1 + 1700 1825.8738 -2080.7812 -2080.7812 12487.488 -12487.488 +Loop time of 0.229152 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 1600 1825.8738 -2080.7812 -2080.7812 12487.488 -12487.488 + 1610 1818.7567 -2079.2051 -2079.2051 12961.247 -12961.247 + 1620 1853.2617 -2080.4774 -2080.4774 13334.998 -13334.998 + 1630 1845.6923 -2079.1003 -2079.1003 14024.126 -14024.126 + 1640 1842.4692 -2078.142 -2078.142 13972.69 -13972.69 + 1650 1932.9485 -2083.4976 -2083.4976 13927.397 -13927.397 + 1660 1891.8513 -2080.3519 -2080.3519 14382.688 -14382.688 + 1670 1871.3356 -2078.7396 -2078.7396 15250.018 -15250.018 + 1680 1889.0458 -2079.7669 -2079.7669 14923.552 -14923.552 + 1690 1896.2267 -2080.2296 -2080.2296 13037.903 -13037.903 + 1700 1836.5539 -2076.3875 -2076.3875 12688.151 -12688.151 +Loop time of 0.22974 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1700 1836.5539 -2076.3875 -2076.3875 12688.151 -12688.151 + 1716 1836.5539 -2213.2588 -2213.2588 9221.7377 -9221.7377 +Loop time of 0.042166 on 1 procs for 16 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 1700 1836.5539 -2076.3875 -2076.3875 12688.151 -12688.151 + 1710 1859.5138 -2078.0746 -2078.0746 12410.243 -12410.243 + 1720 1819.1932 -2075.6335 -2075.6335 12724.601 -12724.601 + 1730 1813.3698 -2075.501 -2075.501 12702.894 -12702.894 + 1740 1840.4368 -2077.5556 -2077.5556 13145.533 -13145.533 + 1750 1872.195 -2079.983 -2079.983 13220.848 -13220.848 + 1760 1847.9633 -2078.804 -2078.804 13870.064 -13870.064 + 1770 1887.8505 -2081.9384 -2081.9384 15041.963 -15041.963 + 1780 1967.1648 -2087.8474 -2087.8474 14594.014 -14594.014 + 1790 1866.7002 -2082.0986 -2082.0986 13615.248 -13615.248 + 1800 1761.77 -2076.1141 -2076.1141 12320.655 -12320.655 +Loop time of 0.229012 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1800 1761.77 -2076.1141 -2076.1141 12320.655 -12320.655 + 1819 1761.77 -2213.2705 -2213.2705 8712.9668 -8712.9668 +Loop time of 0.042516 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 1800 1761.77 -2076.1141 -2076.1141 12320.655 -12320.655 + 1810 1703.4947 -2073.1063 -2073.1063 12008.391 -12008.391 + 1820 1780.1034 -2078.8985 -2078.8985 11424.159 -11424.159 + 1830 1792.3191 -2080.4109 -2080.4109 11527.375 -11527.375 + 1840 1740.7982 -2077.6542 -2077.6542 13041.565 -13041.565 + 1850 1860.8658 -2086.1706 -2086.1706 14356.817 -14356.817 + 1860 1942.1014 -2092.2204 -2092.2204 14527.618 -14527.618 + 1870 1830.8975 -2085.683 -2085.683 15024.292 -15024.292 + 1880 1809.0262 -2085.0269 -2085.0269 14356.631 -14356.631 + 1890 1832.6706 -2087.3315 -2087.3315 13353.932 -13353.932 + 1900 1791.352 -2085.3156 -2085.3156 12909.588 -12909.588 +Loop time of 0.228083 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1900 1791.352 -2085.3156 -2085.3156 12909.588 -12909.588 + 1917 1791.352 -2213.2561 -2213.2561 8912.2973 -8912.2973 +Loop time of 0.044138 on 1 procs for 17 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 1900 1791.352 -2085.3156 -2085.3156 12909.588 -12909.588 + 1910 1839.8996 -2088.5949 -2088.5949 13946.912 -13946.912 + 1920 1728.8047 -2084.4404 -2084.4404 13398.47 -13398.47 + 1930 1844.6379 -2087.8523 -2087.8523 12606.037 -12606.037 + 1940 1750.4698 -2084.9552 -2084.9552 12830.245 -12830.245 + 1950 1777.4189 -2083.7326 -2083.7326 12890.868 -12890.868 + 1960 1757.0139 -2081.0743 -2081.0743 12928.49 -12928.49 + 1970 1815.4975 -2082.2189 -2082.2189 12590.606 -12590.606 + 1980 1820.5692 -2083.6914 -2083.6914 11259.175 -11259.175 + 1990 1760.8482 -2081.178 -2081.178 12204.966 -12204.966 + 2000 1888.8176 -2087.1036 -2087.1036 12717.455 -12717.455 +Loop time of 0.226744 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 1900 1888.8176 -2087.1036 -2087.1036 12717.455 -12717.455 + 1910 1835.8382 -2083.7475 -2083.7475 13543.202 -13543.202 + 1920 1838.6207 -2084.1142 -2084.1142 13995.434 -13995.434 + 1930 1844.8228 -2084.7395 -2084.7395 14254.28 -14254.28 + 1940 1809.1821 -2082.6216 -2082.6216 14113.256 -14113.256 + 1950 1866.6498 -2086.6639 -2086.6639 13152.916 -13152.916 + 1960 1854.176 -2086.1617 -2086.1617 11993.967 -11993.967 + 1970 1710.438 -2077.0061 -2077.0061 12356.799 -12356.799 + 1980 1713.8796 -2077.4442 -2077.4442 12066.558 -12066.558 + 1990 1830.1984 -2085.2536 -2085.2536 11224.423 -11224.423 + 2000 1745.1241 -2079.7516 -2079.7516 12000.282 -12000.282 +Loop time of 0.228773 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2000 1745.1241 -2079.7516 -2079.7516 12000.282 -12000.282 + 2018 1745.1241 -2213.2723 -2213.2723 8595.2359 -8595.2359 +Loop time of 0.047271 on 1 procs for 18 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 2000 1745.1241 -2079.7516 -2079.7516 12000.282 -12000.282 + 2010 1764.5303 -2081.1092 -2081.1092 12533.707 -12533.707 + 2020 1803.9081 -2083.7299 -2083.7299 12751.448 -12751.448 + 2030 1839.3617 -2086.0949 -2086.0949 12814.216 -12814.216 + 2040 1868.2548 -2088.0926 -2088.0926 13020.533 -13020.533 + 2050 1793.5586 -2083.3252 -2083.3252 13251.553 -13251.553 + 2060 1775.5342 -2082.3028 -2082.3028 12783.678 -12783.678 + 2070 1851.6766 -2087.482 -2087.482 12508.389 -12508.389 + 2080 1855.9094 -2087.9994 -2087.9994 12382.735 -12382.735 + 2090 1728.9486 -2079.9079 -2079.9079 12119.774 -12119.774 + 2100 1750.5079 -2081.5748 -2081.5748 11279.495 -11279.495 +Loop time of 0.225841 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2100 1750.5079 -2081.5748 -2081.5748 11279.495 -11279.495 + 2119 1750.5079 -2213.2837 -2213.2837 8634.903 -8634.903 +Loop time of 0.0530138 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.59583 Mbytes +Step Temp PotEng pe Press press + 2100 1750.5079 -2081.5748 -2081.5748 11279.495 -11279.495 +Loop time of 7.17719 on 1 procs for 19 steps with 511 atoms + +PRD stats: + Dephase time (%) = 1.35991 (18.9477) + Dynamics time (%) = 4.57289 (63.7142) + Quench time (%) = 0.954329 (13.2967) + Other time (%) = 0.0748234 (1.04252) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 13354 ave 13354 max 13354 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 13354 +Ave neighs/atom = 26.1331 +Neighbor list builds = 98 +Dangerous builds = 0 diff --git a/examples/reax/log.reax.rdx.18Feb13.linux.1 b/examples/reax/log.reax.rdx.18Feb13.linux.1 new file mode 100644 index 000000000..7714eb9c9 --- /dev/null +++ b/examples/reax/log.reax.rdx.18Feb13.linux.1 @@ -0,0 +1,81 @@ +LAMMPS (18 Feb 2013) +# ReaxFF potential for RDX system + +units real + +atom_style charge +read_data data.rdx + orthogonal box = (35 35 35) to (48 48 48) + 1 by 1 by 1 MPI processor grid + 21 atoms + +# reax args: hbcut hbnewflag tripflag precision + +pair_style reax 6.0 1 1 1.0e-6 +pair_coeff * * ffield.reax 1 2 3 4 + +compute reax all pair reax + +variable eb equal c_reax[1] +variable ea equal c_reax[2] +variable elp equal c_reax[3] +variable emol equal c_reax[4] +variable ev equal c_reax[5] +variable epen equal c_reax[6] +variable ecoa equal c_reax[7] +variable ehb equal c_reax[8] +variable et equal c_reax[9] +variable eco equal c_reax[10] +variable ew equal c_reax[11] +variable ep equal c_reax[12] +variable efi equal c_reax[13] +variable eqeq equal c_reax[14] + +neighbor 2.5 bin +neigh_modify every 10 delay 0 check no + +fix 1 all nve + +thermo 10 +thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq + +timestep 1.0 + +#dump 1 all custom 10 dump.reax.rdx id type q xs ys zs + +#dump 1 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 1 pad 3 + +run 100 +Memory usage per processor = 2.21677 Mbytes +Step Temp E_pair TotEng Press eb ea elp emol ev epen ecoa ehb et eco ew ep efi eqeq + 0 0 -1885.1268 -1885.1268 27233.074 -2958.4712 79.527715 0.31082031 0 97.771125 25.846176 -0.18034154 0 16.709078 -9.1620736 938.43732 -244.79972 0 168.8843 + 10 1281.7558 -1989.1322 -1912.7188 -19609.913 -2733.8828 -15.775275 0.20055725 0 55.020231 3.1070523 -77.710916 0 14.963568 -5.8082204 843.41939 -180.17724 0 107.5115 + 20 516.83079 -1941.677 -1910.8655 -12525.411 -2801.8626 7.4107972 0.073134187 0 81.986983 0.2281551 -57.494871 0 30.656735 -10.102557 877.78696 -158.93385 0 88.574159 + 30 467.2641 -1940.978 -1913.1215 -35957.488 -2755.021 -6.9179958 0.049322445 0 78.853174 0.13604392 -51.653635 0 19.862871 -9.7098575 853.79334 -151.232 0 80.861769 + 40 647.45542 -1951.1994 -1912.6006 -5883.714 -2798.3556 17.33481 0.15102863 0 63.235118 0.18070929 -54.59896 0 17.325008 -12.052278 883.01668 -164.21335 0 96.777423 + 50 716.38085 -1949.4707 -1906.7628 5473.2048 -2800.931 9.2056931 0.1541327 0 85.37148 3.2986104 -78.253597 0 34.86177 -8.5531232 882.01439 -193.8522 0 117.21316 + 60 1175.2706 -1975.961 -1905.8958 -1939.4802 -2726.5818 -11.651983 0.24296785 0 48.320653 7.1799711 -75.363637 0 16.520124 -4.8869434 844.75415 -194.23296 0 119.73842 + 70 1156.7 -1975.3463 -1906.3882 24628.243 -2880.5226 25.652536 0.26894314 0 83.724875 7.1049199 -68.70095 0 24.750741 -8.6338272 911.20093 -183.41949 0 113.22771 + 80 840.23792 -1955.4773 -1905.3855 -17731.433 -2755.7299 -8.0168345 0.13867988 0 86.147409 2.2387302 -76.945849 0 23.595809 -7.2609612 853.63488 -167.88294 0 94.603642 + 90 365.79009 -1926.4058 -1904.5988 898.4147 -2842.1833 47.368255 0.23109012 0 92.288131 0.38031335 -61.361504 0 18.476365 -12.255471 900.24235 -186.48053 0 116.88854 + 100 801.32068 -1953.4184 -1905.6467 -2417.7238 -2802.725 4.6677502 0.18046561 0 76.730118 5.4177141 -77.102576 0 24.997222 -7.7554226 898.67346 -196.89124 0 120.38907 +Loop time of 0.419315 on 1 procs for 100 steps with 21 atoms + +Pair time (%) = 0.417611 (99.5936) +Neigh time (%) = 0.000760555 (0.18138) +Comm time (%) = 0.000501871 (0.119688) +Outpt time (%) = 0.000254154 (0.0606118) +Other time (%) = 0.000187635 (0.0447481) + +Nlocal: 21 ave 21 max 21 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 546 ave 546 max 546 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1106 ave 1106 max 1106 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1106 +Ave neighs/atom = 52.6667 +Neighbor list builds = 10 +Dangerous builds = 0 diff --git a/examples/reax/log.reax.rdx.18Feb13.linux.4 b/examples/reax/log.reax.rdx.18Feb13.linux.4 new file mode 100644 index 000000000..3f2c016b3 --- /dev/null +++ b/examples/reax/log.reax.rdx.18Feb13.linux.4 @@ -0,0 +1,81 @@ +LAMMPS (18 Feb 2013) +# ReaxFF potential for RDX system + +units real + +atom_style charge +read_data data.rdx + orthogonal box = (35 35 35) to (48 48 48) + 1 by 2 by 2 MPI processor grid + 21 atoms + +# reax args: hbcut hbnewflag tripflag precision + +pair_style reax 6.0 1 1 1.0e-6 +pair_coeff * * ffield.reax 1 2 3 4 + +compute reax all pair reax + +variable eb equal c_reax[1] +variable ea equal c_reax[2] +variable elp equal c_reax[3] +variable emol equal c_reax[4] +variable ev equal c_reax[5] +variable epen equal c_reax[6] +variable ecoa equal c_reax[7] +variable ehb equal c_reax[8] +variable et equal c_reax[9] +variable eco equal c_reax[10] +variable ew equal c_reax[11] +variable ep equal c_reax[12] +variable efi equal c_reax[13] +variable eqeq equal c_reax[14] + +neighbor 2.5 bin +neigh_modify every 10 delay 0 check no + +fix 1 all nve + +thermo 10 +thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq + +timestep 1.0 + +#dump 1 all custom 10 dump.reax.rdx id type q xs ys zs + +#dump 1 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 1 pad 3 + +run 100 +Memory usage per processor = 2.43839 Mbytes +Step Temp E_pair TotEng Press eb ea elp emol ev epen ecoa ehb et eco ew ep efi eqeq + 0 0 -1885.1268 -1885.1268 27233.074 -2958.4712 79.527715 0.31082031 0 97.771125 25.846176 -0.18034154 0 16.709078 -9.1620736 938.43732 -244.79972 0 168.88429 + 10 1281.7558 -1989.1322 -1912.7188 -19609.913 -2733.8828 -15.775275 0.20055725 0 55.020231 3.1070523 -77.710916 0 14.963568 -5.8082203 843.41939 -180.17724 0 107.51149 + 20 516.8308 -1941.677 -1910.8655 -12525.411 -2801.8626 7.4107974 0.073134189 0 81.986982 0.2281551 -57.494871 0 30.656735 -10.102557 877.78696 -158.93385 0 88.574158 + 30 467.26409 -1940.978 -1913.1215 -35957.487 -2755.021 -6.9179961 0.049322431 0 78.853175 0.13604389 -51.653632 0 19.862872 -9.7098575 853.79334 -151.232 0 80.861771 + 40 647.45569 -1951.1994 -1912.6005 -5883.7069 -2798.3557 17.334815 0.15102853 0 63.235128 0.18070898 -54.598942 0 17.325005 -12.052278 883.01681 -164.21333 0 96.77741 + 50 716.38166 -1949.473 -1906.765 5473.1746 -2800.931 9.205706 0.15413271 0 85.371465 3.2986143 -78.253598 0 34.861779 -8.5531229 882.0144 -193.85134 0 117.21005 + 60 1175.2704 -1975.9608 -1905.8956 -1939.4947 -2726.5814 -11.65205 0.24296778 0 48.320632 7.1799754 -75.363634 0 16.520121 -4.8869383 844.75394 -194.2328 0 119.73838 + 70 1156.7034 -1975.3496 -1906.3913 24628.204 -2880.5226 25.652517 0.26894307 0 83.724905 7.1048781 -68.700983 0 24.750747 -8.6338357 911.20075 -183.40571 0 113.21084 + 80 840.23678 -1955.4782 -1905.3864 -17731.413 -2755.7299 -8.0168177 0.13867967 0 86.147442 2.2387235 -76.945834 0 23.595799 -7.2609676 853.63482 -167.88302 0 94.602852 + 90 365.78801 -1926.4068 -1904.5999 898.3745 -2842.1832 47.368114 0.23109 0 92.288102 0.38031195 -61.361481 0 18.476353 -12.25546 900.24227 -186.48059 0 116.88762 + 100 801.3241 -1953.4184 -1905.6465 -2417.969 -2802.7245 4.667552 0.18046595 0 76.729919 5.4177255 -77.102568 0 24.997105 -7.7553985 898.67327 -196.8912 0 120.38931 +Loop time of 2.72973 on 4 procs for 100 steps with 21 atoms + +Pair time (%) = 1.78805 (65.5027) +Neigh time (%) = 0.000213504 (0.00782141) +Comm time (%) = 0.940931 (34.4697) +Outpt time (%) = 0.000394046 (0.0144353) +Other time (%) = 0.000147998 (0.00542171) + +Nlocal: 5.25 ave 15 max 0 min +Histogram: 1 0 2 0 0 0 0 0 0 1 +Nghost: 355.5 ave 432 max 282 min +Histogram: 1 0 0 0 1 1 0 0 0 1 +Neighs: 301.25 ave 827 max 0 min +Histogram: 1 0 2 0 0 0 0 0 0 1 + +Total # of neighbors = 1205 +Ave neighs/atom = 57.381 +Neighbor list builds = 10 +Dangerous builds = 0 diff --git a/examples/reax/log.reax.tatb.18Feb13.linux.1 b/examples/reax/log.reax.tatb.18Feb13.linux.1 new file mode 100644 index 000000000..ec1a90106 --- /dev/null +++ b/examples/reax/log.reax.tatb.18Feb13.linux.1 @@ -0,0 +1,77 @@ +LAMMPS (18 Feb 2013) +# ReaxFF potential for TATB system + +units real + +atom_style charge +read_data data.tatb + triclinic box = (0 0 0) to (13.624 17.1149 15.1826) with tilt (-5.75316 -6.32547 7.42573) + 1 by 1 by 1 MPI processor grid + 384 atoms + +# reax args: hbcut hbnewflag tripflag precision +pair_style reax 6.0 1 1 1.0e-6 +pair_coeff * * ffield.reax 1 2 3 4 + +compute reax all pair reax + +variable eb equal c_reax[1] +variable ea equal c_reax[2] +variable elp equal c_reax[3] +variable emol equal c_reax[4] +variable ev equal c_reax[5] +variable epen equal c_reax[6] +variable ecoa equal c_reax[7] +variable ehb equal c_reax[8] +variable et equal c_reax[9] +variable eco equal c_reax[10] +variable ew equal c_reax[11] +variable ep equal c_reax[12] +variable efi equal c_reax[13] +variable eqeq equal c_reax[14] + +neighbor 2.5 bin +neigh_modify delay 0 every 5 check no + +fix 1 all nve + +thermo 5 +thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq + +timestep 0.0625 + +#dump 1 all custom 100 dump.reax.tatb id type q x y z + +#dump 1 all image 5 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 1 pad 3 + +fix 2 all reax/bonds 25 bonds.reax.tatb + +run 25 +Memory usage per processor = 6.71069 Mbytes +Step Temp E_pair TotEng Press eb ea elp emol ev epen ecoa ehb et eco ew ep efi eqeq + 0 0 -44767.08 -44767.08 7294.6353 -61120.591 486.4378 4.7236377 0 1568.024 20.788929 -279.51642 -1556.4696 252.57147 -655.84699 18862.412 -8740.6378 0 6391.0231 + 5 0.63682726 -44767.817 -44767.09 8391.1654 -61118.763 486.82916 4.723415 0 1567.835 20.768662 -278.20804 -1557.6962 252.64683 -655.74117 18859.328 -8738.3993 0 6388.8594 + 10 2.4306905 -44769.41 -44766.635 11717.27 -61113.142 487.89094 4.7227063 0 1567.2936 20.705084 -274.3751 -1560.8546 252.87219 -655.43578 18850.19 -8731.0893 0 6381.8126 + 15 5.0590385 -44772.631 -44766.856 17125.213 -61103.34 489.2801 4.7214008 0 1566.4744 20.590604 -268.28964 -1566.5961 252.97781 -654.93836 18835.335 -8719.2621 0 6370.4157 + 20 8.0678464 -44775.934 -44766.723 24620.53 -61088.791 490.4235 4.7193467 0 1565.5541 20.415031 -260.38514 -1574.1001 253.39804 -654.26838 18815.312 -8703.4032 0 6355.1922 + 25 10.975525 -44777.233 -44764.703 34381.132 -61068.889 490.53155 4.7164093 0 1566.5715 20.169755 -251.23112 -1582.8552 253.88696 -653.46042 18790.855 -8683.8775 0 6336.3489 +Loop time of 5.81471 on 1 procs for 25 steps with 384 atoms + +Pair time (%) = 5.76028 (99.0638) +Neigh time (%) = 0.050385 (0.866509) +Comm time (%) = 0.0024991 (0.042979) +Outpt time (%) = 0.00028801 (0.00495312) +Other time (%) = 0.00126314 (0.0217232) + +Nlocal: 384 ave 384 max 384 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 7559 ave 7559 max 7559 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 286828 ave 286828 max 286828 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 286828 +Ave neighs/atom = 746.948 +Neighbor list builds = 5 +Dangerous builds = 0 diff --git a/examples/reax/log.reax.tatb.18Feb13.linux.4 b/examples/reax/log.reax.tatb.18Feb13.linux.4 new file mode 100644 index 000000000..d0079bd03 --- /dev/null +++ b/examples/reax/log.reax.tatb.18Feb13.linux.4 @@ -0,0 +1,77 @@ +LAMMPS (18 Feb 2013) +# ReaxFF potential for TATB system + +units real + +atom_style charge +read_data data.tatb + triclinic box = (0 0 0) to (13.624 17.1149 15.1826) with tilt (-5.75316 -6.32547 7.42573) + 1 by 2 by 2 MPI processor grid + 384 atoms + +# reax args: hbcut hbnewflag tripflag precision +pair_style reax 6.0 1 1 1.0e-6 +pair_coeff * * ffield.reax 1 2 3 4 + +compute reax all pair reax + +variable eb equal c_reax[1] +variable ea equal c_reax[2] +variable elp equal c_reax[3] +variable emol equal c_reax[4] +variable ev equal c_reax[5] +variable epen equal c_reax[6] +variable ecoa equal c_reax[7] +variable ehb equal c_reax[8] +variable et equal c_reax[9] +variable eco equal c_reax[10] +variable ew equal c_reax[11] +variable ep equal c_reax[12] +variable efi equal c_reax[13] +variable eqeq equal c_reax[14] + +neighbor 2.5 bin +neigh_modify delay 0 every 5 check no + +fix 1 all nve + +thermo 5 +thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq + +timestep 0.0625 + +#dump 1 all custom 100 dump.reax.tatb id type q x y z + +#dump 1 all image 5 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 1 pad 3 + +fix 2 all reax/bonds 25 bonds.reax.tatb + +run 25 +Memory usage per processor = 3.32017 Mbytes +Step Temp E_pair TotEng Press eb ea elp emol ev epen ecoa ehb et eco ew ep efi eqeq + 0 0 -44767.08 -44767.08 7294.6353 -61120.591 486.4378 4.7236377 0 1568.024 20.788929 -279.51642 -1556.4696 252.57147 -655.84699 18862.412 -8740.6378 0 6391.023 + 5 0.63682726 -44767.816 -44767.089 8391.165 -61118.763 486.82916 4.723415 0 1567.835 20.768662 -278.20804 -1557.6962 252.64683 -655.74117 18859.328 -8738.3995 0 6388.8607 + 10 2.4306932 -44769.412 -44766.637 11717.214 -61113.142 487.89094 4.7227063 0 1567.2936 20.705084 -274.3751 -1560.8546 252.87219 -655.43578 18850.19 -8731.1085 0 6381.8302 + 15 5.0590454 -44772.631 -44766.856 17124.962 -61103.34 489.28008 4.7214008 0 1566.4744 20.590604 -268.28963 -1566.5961 252.97781 -654.93836 18835.335 -8719.3321 0 6370.4856 + 20 8.0678552 -44775.923 -44766.712 24620.829 -61088.791 490.42348 4.7193467 0 1565.5541 20.415031 -260.38513 -1574.1001 253.39805 -654.26837 18815.312 -8703.3072 0 6355.1072 + 25 10.975535 -44777.231 -44764.7 34381.277 -61068.889 490.53152 4.7164093 0 1566.5715 20.169755 -251.2311 -1582.8552 253.88697 -653.46042 18790.855 -8683.8355 0 6336.3093 +Loop time of 2.52987 on 4 procs for 25 steps with 384 atoms + +Pair time (%) = 2.46087 (97.2726) +Neigh time (%) = 0.0108202 (0.427696) +Comm time (%) = 0.0567853 (2.2446) +Outpt time (%) = 0.000581682 (0.0229926) +Other time (%) = 0.000812888 (0.0321317) + +Nlocal: 96 ave 96 max 96 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 5118 ave 5118 max 5118 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 79754 ave 79754 max 79754 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 319016 +Ave neighs/atom = 830.771 +Neighbor list builds = 5 +Dangerous builds = 0 diff --git a/examples/reax/log.reaxc.rdx.18Feb13.linux.1 b/examples/reax/log.reaxc.rdx.18Feb13.linux.1 new file mode 100644 index 000000000..1a2b773cd --- /dev/null +++ b/examples/reax/log.reaxc.rdx.18Feb13.linux.1 @@ -0,0 +1,81 @@ +LAMMPS (18 Feb 2013) +# ReaxFF potential for RDX system +# this run is equivalent to reax/in.reax.rdx + +units real + +atom_style charge +read_data data.rdx + orthogonal box = (35 35 35) to (48 48 48) + 1 by 1 by 1 MPI processor grid + 21 atoms + +pair_style reax/c control.reax_c.rdx +pair_coeff * * ffield.reax 1 2 3 4 + +compute reax all pair reax/c + +variable eb equal c_reax[1] +variable ea equal c_reax[2] +variable elp equal c_reax[3] +variable emol equal c_reax[4] +variable ev equal c_reax[5] +variable epen equal c_reax[6] +variable ecoa equal c_reax[7] +variable ehb equal c_reax[8] +variable et equal c_reax[9] +variable eco equal c_reax[10] +variable ew equal c_reax[11] +variable ep equal c_reax[12] +variable efi equal c_reax[13] +variable eqeq equal c_reax[14] + +neighbor 2.5 bin +neigh_modify every 10 delay 0 check no + +fix 1 all nve +fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c + +thermo 10 +thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq + +timestep 1.0 + +#dump 1 all atom 10 dump.reaxc.rdx + +#dump 1 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 1 pad 3 + +run 100 +Memory usage per processor = 3.52479 Mbytes +Step Temp E_pair TotEng Press eb ea elp emol ev epen ecoa ehb et eco ew ep efi eqeq + 0 0 -1884.3081 -1884.3081 27186.179 -2958.4712 79.527715 0.31082031 0 98.589783 25.846176 -0.18034154 0 16.709078 -9.1620736 938.43732 -244.79962 0 168.88427 + 10 1288.6115 -1989.6644 -1912.8422 -19456.351 -2734.6769 -15.607219 0.20177961 0 54.629555 3.1252294 -77.7067 0 14.933901 -5.8108541 843.92074 -180.43321 0 107.75935 + 20 538.95844 -1942.7037 -1910.5731 -10725.667 -2803.7395 7.907833 0.077926684 0 81.610046 0.22951933 -57.557103 0 30.331203 -10.178049 878.99015 -159.69268 0 89.316919 + 30 463.09509 -1933.5765 -1905.9685 -33255.505 -2749.8591 -8.0154611 0.027628698 0 81.627409 0.11972389 -50.262271 0 20.820317 -9.6327034 851.88721 -149.49498 0 79.20571 + 40 885.49513 -1958.9125 -1906.1227 -4814.654 -2795.644 9.1506168 0.13747487 0 70.948047 0.24360542 -57.862691 0 19.076512 -11.141212 873.73895 -159.99391 0 92.434069 + 50 861.16162 -1954.4602 -1903.121 -1896.7715 -2784.845 3.8269557 0.15793308 0 79.851627 3.349211 -78.066131 0 32.628923 -7.9565308 872.81849 -190.98571 0 114.76 + 60 1167.7833 -1971.8435 -1902.2247 -3482.8295 -2705.864 -17.121533 0.22749088 0 44.507695 7.8560068 -74.789008 0 16.256504 -4.6046686 835.83079 -188.33691 0 114.19415 + 70 1439.9922 -1989.3026 -1903.4557 23845.829 -2890.7894 31.958655 0.26671714 0 85.758299 3.1804114 -71.002957 0 24.357196 -10.311281 905.86803 -175.38497 0 106.7967 + 80 502.39806 -1930.7551 -1900.804 -20356.294 -2703.8118 -18.66249 0.11286116 0 99.803602 2.0329432 -76.171314 0 19.236971 -6.2786743 826.47466 -166.0314 0 92.539547 + 90 749.08048 -1946.9839 -1902.3266 17798.53 -2863.7581 42.068713 0.24338045 0 96.181555 0.96183463 -69.955449 0 24.615403 -11.582762 903.68851 -190.13823 0 120.69122 + 100 1109.6933 -1968.5879 -1902.4322 -4490.3588 -2755.8988 -7.1225497 0.21757669 0 61.806016 7.0826283 -75.645461 0 20.115364 -6.2372642 863.56468 -198.56954 0 122.09943 +Loop time of 0.264553 on 1 procs for 100 steps with 21 atoms + +Pair time (%) = 0.245092 (92.6439) +Neigh time (%) = 0.00887609 (3.35512) +Comm time (%) = 0.00054431 (0.205747) +Outpt time (%) = 0.000228405 (0.0863362) +Other time (%) = 0.00981188 (3.70885) + +Nlocal: 21 ave 21 max 21 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 546 ave 546 max 546 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1096 ave 1096 max 1096 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1096 +Ave neighs/atom = 52.1905 +Neighbor list builds = 10 +Dangerous builds = 0 diff --git a/examples/reax/log.reaxc.rdx.18Feb13.linux.4 b/examples/reax/log.reaxc.rdx.18Feb13.linux.4 new file mode 100644 index 000000000..81eec4eba --- /dev/null +++ b/examples/reax/log.reaxc.rdx.18Feb13.linux.4 @@ -0,0 +1,81 @@ +LAMMPS (18 Feb 2013) +# ReaxFF potential for RDX system +# this run is equivalent to reax/in.reax.rdx + +units real + +atom_style charge +read_data data.rdx + orthogonal box = (35 35 35) to (48 48 48) + 1 by 2 by 2 MPI processor grid + 21 atoms + +pair_style reax/c control.reax_c.rdx +pair_coeff * * ffield.reax 1 2 3 4 + +compute reax all pair reax/c + +variable eb equal c_reax[1] +variable ea equal c_reax[2] +variable elp equal c_reax[3] +variable emol equal c_reax[4] +variable ev equal c_reax[5] +variable epen equal c_reax[6] +variable ecoa equal c_reax[7] +variable ehb equal c_reax[8] +variable et equal c_reax[9] +variable eco equal c_reax[10] +variable ew equal c_reax[11] +variable ep equal c_reax[12] +variable efi equal c_reax[13] +variable eqeq equal c_reax[14] + +neighbor 2.5 bin +neigh_modify every 10 delay 0 check no + +fix 1 all nve +fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c + +thermo 10 +thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq + +timestep 1.0 + +#dump 1 all atom 10 dump.reaxc.rdx + +#dump 1 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 1 pad 3 + +run 100 +Memory usage per processor = 3.59594 Mbytes +Step Temp E_pair TotEng Press eb ea elp emol ev epen ecoa ehb et eco ew ep efi eqeq + 0 0 -1884.3081 -1884.3081 27186.18 -2958.4712 79.527715 0.31082031 0 98.589783 25.846176 -0.18034154 0 16.709078 -9.1620736 938.43732 -244.79953 0 168.88418 + 10 1288.6116 -1989.6644 -1912.8422 -19456.353 -2734.6769 -15.60722 0.2017796 0 54.629557 3.125229 -77.7067 0 14.933901 -5.8108542 843.92073 -180.43321 0 107.75934 + 20 538.95822 -1942.7037 -1910.5731 -10725.635 -2803.7394 7.9078291 0.077926697 0 81.610051 0.22951943 -57.557107 0 30.331207 -10.178049 878.9901 -159.68963 0 89.313877 + 30 463.09523 -1933.5765 -1905.9685 -33255.535 -2749.859 -8.0154756 0.027628846 0 81.627404 0.11972406 -50.262287 0 20.820307 -9.6327017 851.88715 -149.49499 0 79.205722 + 40 885.49345 -1958.9125 -1906.1228 -4814.6579 -2795.6439 9.1506373 0.1374749 0 70.948017 0.24360495 -57.862671 0 19.076505 -11.141215 873.73891 -159.99392 0 92.434084 + 50 861.16061 -1954.4602 -1903.1211 -1896.7508 -2784.8451 3.8270211 0.15793303 0 79.851614 3.3492088 -78.06613 0 32.628946 -7.9565395 872.81855 -190.98572 0 114.76 + 60 1167.7828 -1971.8434 -1902.2247 -3482.8488 -2705.8638 -17.121551 0.227491 0 44.507677 7.8559987 -74.789014 0 16.256493 -4.6046659 835.83066 -188.33693 0 114.19417 + 70 1439.9917 -1989.3026 -1903.4558 23846.315 -2890.7893 31.958613 0.26671709 0 85.75826 3.1804345 -71.002976 0 24.357232 -10.311269 905.86798 -175.385 0 106.79673 + 80 502.39502 -1930.755 -1900.8041 -20356.14 -2703.813 -18.662112 0.11286018 0 99.803696 2.0329323 -76.171277 0 19.237208 -6.2787216 826.47527 -166.03126 0 92.539416 + 90 749.07195 -1946.9842 -1902.3273 17798.308 -2863.7576 42.068592 0.24338053 0 96.18133 0.9618479 -69.955394 0 24.615347 -11.58276 903.68813 -190.13817 0 120.69115 + 100 1109.687 -1968.5881 -1902.4328 -4490.0888 -2755.9001 -7.1221876 0.21757676 0 61.805736 7.082699 -75.645404 0 20.115587 -6.2372974 863.56536 -198.56966 0 122.09956 +Loop time of 0.236897 on 4 procs for 100 steps with 21 atoms + +Pair time (%) = 0.172669 (72.8878) +Neigh time (%) = 0.00515354 (2.17543) +Comm time (%) = 0.00553721 (2.33739) +Outpt time (%) = 0.000409842 (0.173004) +Other time (%) = 0.0531276 (22.4264) + +Nlocal: 5.25 ave 15 max 0 min +Histogram: 1 0 2 0 0 0 0 0 0 1 +Nghost: 355.5 ave 432 max 282 min +Histogram: 1 0 0 0 1 1 0 0 0 1 +Neighs: 298.75 ave 822 max 0 min +Histogram: 1 0 2 0 0 0 0 0 0 1 + +Total # of neighbors = 1195 +Ave neighs/atom = 56.9048 +Neighbor list builds = 10 +Dangerous builds = 0 diff --git a/examples/reax/log.reaxc.tatb.18Feb13.linux.1 b/examples/reax/log.reaxc.tatb.18Feb13.linux.1 new file mode 100644 index 000000000..5268b531f --- /dev/null +++ b/examples/reax/log.reaxc.tatb.18Feb13.linux.1 @@ -0,0 +1,79 @@ +LAMMPS (18 Feb 2013) +# ReaxFF potential for TATB system +# this run is equivalent to reax/in.reax.tatb, + +units real + +atom_style charge +read_data data.tatb + triclinic box = (0 0 0) to (13.624 17.1149 15.1826) with tilt (-5.75316 -6.32547 7.42573) + 1 by 1 by 1 MPI processor grid + 384 atoms + +pair_style reax/c control.reax_c.tatb +pair_coeff * * ffield.reax 1 2 3 4 + +compute reax all pair reax/c + +variable eb equal c_reax[1] +variable ea equal c_reax[2] +variable elp equal c_reax[3] +variable emol equal c_reax[4] +variable ev equal c_reax[5] +variable epen equal c_reax[6] +variable ecoa equal c_reax[7] +variable ehb equal c_reax[8] +variable et equal c_reax[9] +variable eco equal c_reax[10] +variable ew equal c_reax[11] +variable ep equal c_reax[12] +variable efi equal c_reax[13] +variable eqeq equal c_reax[14] + +neighbor 2.5 bin +neigh_modify delay 0 every 5 check no + +fix 1 all nve +fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c + +thermo 5 +thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq + +timestep 0.0625 + +#dump 1 all custom 100 dump.reaxc.tatb id type q x y z + +#dump 1 all image 5 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 1 pad 3 + +fix 3 all reax/c/bonds 1 1 25 bonds.reaxc.tatb + +run 25 +Memory usage per processor = 23.0386 Mbytes +Step Temp E_pair TotEng Press eb ea elp emol ev epen ecoa ehb et eco ew ep efi eqeq + 0 0 -44760.998 -44760.998 7827.7865 -61120.591 486.4378 4.7236377 0 1574.1033 20.788929 -279.51642 -1556.4696 252.57147 -655.84699 18862.412 -8740.6398 0 6391.0278 + 5 0.61603967 -44761.698 -44760.994 8934.6346 -61118.769 486.81263 4.7234094 0 1573.9241 20.768834 -278.24084 -1557.6713 252.64377 -655.74435 18859.379 -8738.1911 0 6388.6671 + 10 2.3525552 -44763.227 -44760.541 12288.583 -61113.174 487.82738 4.7226863 0 1573.411 20.705939 -274.50357 -1560.7569 252.85309 -655.44063 18850.391 -8730.9762 0 6381.7139 + 15 4.9013321 -44766.36 -44760.764 17716.956 -61103.434 489.14722 4.7213644 0 1572.6349 20.593139 -268.56847 -1566.3829 252.95174 -654.96611 18835.777 -8719.2549 0 6370.4211 + 20 7.829462 -44769.686 -44760.747 25205.546 -61089.006 490.21314 4.719302 0 1571.7022 20.420943 -260.85565 -1573.7378 253.3539 -654.31623 18816.07 -8703.5195 0 6355.2708 + 25 10.697905 -44772.904 -44760.691 34232.775 -61069.308 490.25888 4.7163736 0 1570.7397 20.181346 -251.91377 -1582.3261 253.82253 -653.53184 18791.975 -8684.3691 0 6336.8499 +Loop time of 3.50117 on 1 procs for 25 steps with 384 atoms + +Pair time (%) = 2.71245 (77.4727) +Neigh time (%) = 0.40859 (11.6701) +Comm time (%) = 0.00248218 (0.0708956) +Outpt time (%) = 0.000218868 (0.00625129) +Other time (%) = 0.377427 (10.78) + +Nlocal: 384 ave 384 max 384 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 7559 ave 7559 max 7559 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 286828 ave 286828 max 286828 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 286828 +Ave neighs/atom = 746.948 +Neighbor list builds = 5 +Dangerous builds = 0 + diff --git a/examples/reax/log.reaxc.tatb.18Feb13.linux.4 b/examples/reax/log.reaxc.tatb.18Feb13.linux.4 new file mode 100644 index 000000000..23ffa8bda --- /dev/null +++ b/examples/reax/log.reaxc.tatb.18Feb13.linux.4 @@ -0,0 +1,79 @@ +LAMMPS (18 Feb 2013) +# ReaxFF potential for TATB system +# this run is equivalent to reax/in.reax.tatb, + +units real + +atom_style charge +read_data data.tatb + triclinic box = (0 0 0) to (13.624 17.1149 15.1826) with tilt (-5.75316 -6.32547 7.42573) + 1 by 2 by 2 MPI processor grid + 384 atoms + +pair_style reax/c control.reax_c.tatb +pair_coeff * * ffield.reax 1 2 3 4 + +compute reax all pair reax/c + +variable eb equal c_reax[1] +variable ea equal c_reax[2] +variable elp equal c_reax[3] +variable emol equal c_reax[4] +variable ev equal c_reax[5] +variable epen equal c_reax[6] +variable ecoa equal c_reax[7] +variable ehb equal c_reax[8] +variable et equal c_reax[9] +variable eco equal c_reax[10] +variable ew equal c_reax[11] +variable ep equal c_reax[12] +variable efi equal c_reax[13] +variable eqeq equal c_reax[14] + +neighbor 2.5 bin +neigh_modify delay 0 every 5 check no + +fix 1 all nve +fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c + +thermo 5 +thermo_style custom step temp epair etotal press v_eb v_ea v_elp v_emol v_ev v_epen v_ecoa v_ehb v_et v_eco v_ew v_ep v_efi v_eqeq + +timestep 0.0625 + +#dump 1 all custom 100 dump.reaxc.tatb id type q x y z + +#dump 1 all image 5 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 1 pad 3 + +fix 3 all reax/c/bonds 1 1 25 bonds.reaxc.tatb + +run 25 +Memory usage per processor = 15.9354 Mbytes +Step Temp E_pair TotEng Press eb ea elp emol ev epen ecoa ehb et eco ew ep efi eqeq + 0 0 -44760.998 -44760.998 7827.7868 -61120.591 486.4378 4.7236377 0 1574.1033 20.788929 -279.51642 -1556.4696 252.57147 -655.84699 18862.412 -8740.6397 0 6391.0277 + 5 0.61603967 -44761.698 -44760.994 8934.6345 -61118.769 486.81263 4.7234094 0 1573.9241 20.768834 -278.24084 -1557.6713 252.64377 -655.74435 18859.379 -8738.1911 0 6388.6671 + 10 2.352555 -44763.227 -44760.541 12288.585 -61113.174 487.82738 4.7226863 0 1573.411 20.705939 -274.50357 -1560.7569 252.85309 -655.44063 18850.391 -8730.9755 0 6381.7133 + 15 4.9013276 -44766.36 -44760.764 17717.042 -61103.434 489.14722 4.7213644 0 1572.6349 20.593139 -268.56847 -1566.3829 252.95174 -654.96611 18835.777 -8719.2303 0 6370.3965 + 20 7.8294571 -44769.686 -44760.747 25205.564 -61089.006 490.21314 4.719302 0 1571.7022 20.420943 -260.85565 -1573.7378 253.3539 -654.31623 18816.07 -8703.5115 0 6355.2627 + 25 10.697903 -44772.904 -44760.691 34232.722 -61069.308 490.25887 4.7163736 0 1570.7397 20.181347 -251.91378 -1582.3261 253.82253 -653.53184 18791.975 -8684.3809 0 6336.8616 +Loop time of 2.19565 on 4 procs for 25 steps with 384 atoms + +Pair time (%) = 1.78154 (81.1395) +Neigh time (%) = 0.23525 (10.7144) +Comm time (%) = 0.00612241 (0.278842) +Outpt time (%) = 0.000768185 (0.0349866) +Other time (%) = 0.171971 (7.83236) + +Nlocal: 96 ave 96 max 96 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 5118 ave 5118 max 5118 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 79754 ave 79754 max 79754 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 319016 +Ave neighs/atom = 830.771 +Neighbor list builds = 5 +Dangerous builds = 0 + diff --git a/examples/rigid/log.rigid.18Feb13.linux.1 b/examples/rigid/log.rigid.18Feb13.linux.1 new file mode 100644 index 000000000..6baf90873 --- /dev/null +++ b/examples/rigid/log.rigid.18Feb13.linux.1 @@ -0,0 +1,310 @@ +LAMMPS (18 Feb 2013) +# Simple rigid body system + +units lj +atom_style atomic + +pair_style lj/cut 2.5 + +read_data data.rigid + orthogonal box = (-12 -12 -12) to (12 12 12) + 1 by 1 by 1 MPI processor grid + 81 atoms + +velocity all create 100.0 4928459 + +# unconnected bodies + +group clump1 id <> 1 9 +9 atoms in group clump1 +group clump2 id <> 10 18 +9 atoms in group clump2 +group clump3 id <> 19 27 +9 atoms in group clump3 +group clump4 id <> 28 36 +9 atoms in group clump4 +group clump5 id <> 37 45 +9 atoms in group clump5 +group clump6 id <> 46 54 +9 atoms in group clump6 +group clump7 id <> 55 63 +9 atoms in group clump7 +group clump8 id <> 64 72 +9 atoms in group clump8 +group clump9 id <> 73 81 +9 atoms in group clump9 + +fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 clump6 clump7 clump8 clump9 +9 rigid bodies with 81 atoms + +# 1 chain of connected bodies + +#group clump1 id <> 1 9 +#group clump2 id <> 9 18 +#group clump3 id <> 18 27 +#group clump4 id <> 27 36 +#group clump5 id <> 36 45 +#group clump6 id <> 45 54 +#group clump7 id <> 54 63 +#group clump8 id <> 63 72 +#group clump9 id <> 72 81 + +#fix 1 all poems group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9 + +# 2 chains of connected bodies + +#group clump1 id <> 1 9 +#group clump2 id <> 9 18 +#group clump3 id <> 18 27 +#group clump4 id <> 27 36 +#group clump5 id <> 37 45 +#group clump6 id <> 45 54 +#group clump7 id <> 54 63 +#group clump8 id <> 63 72 +#group clump9 id <> 72 81 + +#fix 1 all poems group clump1 clump2 clump3 clump4 +#fix 2 all poems group clump5 clump6 clump7 clump8 clump9 + +neigh_modify exclude group clump1 clump1 +neigh_modify exclude group clump2 clump2 +neigh_modify exclude group clump3 clump3 +neigh_modify exclude group clump4 clump4 +neigh_modify exclude group clump5 clump5 +neigh_modify exclude group clump6 clump6 +neigh_modify exclude group clump7 clump7 +neigh_modify exclude group clump8 clump8 +neigh_modify exclude group clump9 clump9 + +thermo 100 + +#dump 1 all atom 50 dump.rigid + +#dump 1 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 1 pad 5 + +timestep 0.0001 +thermo 50 +run 10000 +Memory usage per processor = 1.86701 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 115.29439 5235.9179 0 5272.2142 -2.7403788 + 50 14910.685 571.71558 0 5265.82 32.006171 + 100 16298.442 136.66184 0 5267.653 16.444229 + 150 16682.606 17.490511 0 5269.4219 14.900344 + 200 16733.929 1.372872 0 5269.4617 14.569267 + 250 16738.853 -0.15252816 0 5269.4864 14.496404 + 300 16738.588 -0.055171335 0 5269.5002 14.496025 + 350 16738.492 -0.017444677 0 5269.5077 14.496446 + 400 16738.464 -0.0060102023 0 5269.5104 14.496618 + 450 16738.455 -0.0012713351 0 5269.5124 14.496701 + 500 16738.455 -0.00081068621 0 5269.5128 14.496709 + 550 16738.455 -0.00083203497 0 5269.5129 14.496707 + 600 16738.455 -0.00058355356 0 5269.5131 14.496709 + 650 16738.455 -0.00047226704 0 5269.5131 14.496708 + 700 16738.455 0 0 5269.5136 14.496713 + 750 16738.455 0 0 5269.5136 14.49671 + 800 16738.455 0 0 5269.5137 14.496709 + 850 16738.455 0 0 5269.5137 14.49671 + 900 16738.456 0 0 5269.5138 14.496713 + 950 16738.462 -0.0035323872 0 5269.5122 14.496671 + 1000 16738.586 -0.051135144 0 5269.5036 14.496229 + 1050 16737.358 0.32995057 0 5269.4981 14.525763 + 1100 16737.892 0.16210246 0 5269.4984 14.531983 + 1150 16738.703 -0.089235095 0 5269.5025 14.509899 + 1200 16738.466 -0.0075446243 0 5269.5096 14.510615 + 1250 16738.456 0 0 5269.514 14.510704 + 1300 16738.457 0 0 5269.5141 14.510701 + 1350 16738.457 0 0 5269.5141 14.510699 + 1400 16738.457 -0.00044736511 0 5269.5138 14.510693 + 1450 16738.458 -0.0010971179 0 5269.5134 14.510687 + 1500 16738.458 -0.00057885428 0 5269.5139 14.510698 + 1550 16738.457 0 0 5269.5143 14.51071 + 1600 16738.457 0 0 5269.5144 14.510712 + 1650 16738.457 0 0 5269.5144 14.510712 + 1700 16738.458 0 0 5269.5144 14.51071 + 1750 16738.458 0 0 5269.5145 14.510708 + 1800 16738.458 0 0 5269.5145 14.510706 + 1850 16738.458 0 0 5269.5146 14.510705 + 1900 16738.458 0 0 5269.5146 14.510706 + 1950 16738.465 -0.0031733615 0 5269.5134 14.510659 + 2000 16738.491 -0.013255268 0 5269.5117 14.510532 + 2050 16738.556 -0.0365811 0 5269.5087 14.51029 + 2100 16738.633 -0.063209659 0 5269.5065 14.510219 + 2150 16738.607 -0.05601761 0 5269.5055 14.510231 + 2200 16738.557 -0.038423032 0 5269.5072 14.510404 + 2250 16738.515 -0.023709918 0 5269.5088 14.510539 + 2300 16738.489 -0.013249035 0 5269.5111 14.510621 + 2350 16738.468 -0.0045563719 0 5269.5131 14.510714 + 2400 16738.46 -0.00052194273 0 5269.5146 14.510771 + 2450 16738.464 -0.0023259756 0 5269.514 14.510746 + 2500 16738.468 -0.0051929186 0 5269.5127 14.510731 + 2550 16738.581 -0.044940117 0 5269.5085 14.510315 + 2600 16738.427 -7.9722832e-05 0 5269.5046 14.510657 + 2650 16733.017 1.705148 0 5269.5067 14.596295 + 2700 16738.761 -0.10614946 0 5269.5038 14.499584 + 2750 16733.973 1.4038179 0 5269.5064 14.598107 + 2800 16738.585 -0.046813448 0 5269.5076 14.511073 + 2850 16738.487 -0.012558719 0 5269.5111 14.510111 + 2900 16738.465 -0.0026252725 0 5269.514 14.510277 + 2950 16738.476 -0.0082220764 0 5269.512 14.510223 + 3000 16738.66 -0.071284779 0 5269.507 14.509758 + 3050 16715.332 7.2419351 0 5269.476 14.870305 + 3100 16653.226 26.818761 0 5269.5009 14.496764 + 3150 16739.351 -0.30690375 0 5269.4886 13.643904 + 3200 16733.238 1.6025328 0 5269.4737 12.016934 + 3250 16734.374 1.2554428 0 5269.4841 11.963561 + 3300 16732.156 1.9585967 0 5269.4893 12.234024 + 3350 16738.655 -0.079693236 0 5269.497 12.092757 + 3400 16738.543 -0.042215005 0 5269.4991 12.092809 + 3450 16738.591 -0.059327511 0 5269.4972 12.092536 + 3500 16738.759 -0.11761245 0 5269.4918 12.09203 + 3550 16713.405 7.846062 0 5269.4737 12.389816 + 3600 16734.939 1.0821936 0 5269.4891 12.173591 + 3650 16738.808 -0.13663195 0 5269.4882 12.027009 + 3700 16738.602 -0.070934367 0 5269.4889 12.025288 + 3750 16737.731 0.20706557 0 5269.4927 12.061948 + 3800 16738.578 -0.05582043 0 5269.4965 12.035665 + 3850 16738.471 -0.016307928 0 5269.5024 12.035302 + 3900 16738.449 -0.0058182199 0 5269.5059 12.035401 + 3950 16738.439 -0.0012027325 0 5269.5074 12.035461 + 4000 16738.436 -0.00020698452 0 5269.5075 12.035469 + 4050 16738.437 0 0 5269.5078 12.035454 + 4100 16738.437 0 0 5269.508 12.035435 + 4150 16738.438 0 0 5269.5081 12.035426 + 4200 16738.438 0 0 5269.5083 12.035432 + 4250 16738.439 0 0 5269.5085 12.035447 + 4300 16738.439 0 0 5269.5086 12.035463 + 4350 16738.44 0 0 5269.5087 12.035474 + 4400 16738.44 0 0 5269.5088 12.035478 + 4450 16738.44 0 0 5269.5089 12.035474 + 4500 16738.44 0 0 5269.509 12.035462 + 4550 16738.441 0 0 5269.5092 12.035449 + 4600 16738.441 0 0 5269.5093 12.035445 + 4650 16738.442 0 0 5269.5095 12.035451 + 4700 16738.442 0 0 5269.5096 12.03546 + 4750 16738.443 0 0 5269.5097 12.035465 + 4800 16738.443 0 0 5269.5098 12.035466 + 4850 16738.443 0 0 5269.51 12.035463 + 4900 16738.444 0 0 5269.5101 12.035456 + 4950 16738.444 0 0 5269.5102 12.035447 + 5000 16738.445 0 0 5269.5104 12.03544 + 5050 16738.445 0 0 5269.5105 12.035442 + 5100 16738.446 0 0 5269.5107 12.035455 + 5150 16738.446 0 0 5269.5108 12.03547 + 5200 16738.446 0 0 5269.5109 12.035479 + 5250 16738.447 0 0 5269.511 12.035479 + 5300 16738.447 0 0 5269.5111 12.03547 + 5350 16738.447 0 0 5269.5112 12.035454 + 5400 16738.448 0 0 5269.5113 12.035434 + 5450 16738.448 0 0 5269.5115 12.03542 + 5500 16738.449 0 0 5269.5117 12.035422 + 5550 16738.457 -0.0030919234 0 5269.5111 12.035383 + 5600 16738.51 -0.021618357 0 5269.5092 12.035106 + 5650 16738.622 -0.059214788 0 5269.507 12.035694 + 5700 16395.28 108.06942 0 5269.5463 24.369038 + 5750 16738.544 -0.033973429 0 5269.5077 12.011261 + 5800 16738.456 -0.0037013529 0 5269.5102 12.011675 + 5850 16738.451 0 0 5269.5123 12.011709 + 5900 16738.451 -0.00022115871 0 5269.5122 12.011687 + 5950 16738.452 -0.00024253349 0 5269.5124 12.011678 + 6000 16738.452 0 0 5269.5128 12.011688 + 6050 16738.453 0 0 5269.513 12.011702 + 6100 16738.453 0 0 5269.5131 12.011716 + 6150 16738.454 0 0 5269.5132 12.011725 + 6200 16738.454 0 0 5269.5133 12.011728 + 6250 16738.454 0 0 5269.5134 12.011723 + 6300 16738.455 0 0 5269.5135 12.011712 + 6350 16738.455 0 0 5269.5137 12.0117 + 6400 16738.456 0 0 5269.5138 12.011697 + 6450 16738.456 0 0 5269.514 12.011704 + 6500 16738.456 0 0 5269.5141 12.011714 + 6550 16738.457 0 0 5269.5142 12.011719 + 6600 16738.457 0 0 5269.5143 12.011718 + 6650 16738.458 0 0 5269.5144 12.011713 + 6700 16738.458 0 0 5269.5146 12.011705 + 6750 16738.459 0 0 5269.5147 12.011696 + 6800 16738.459 0 0 5269.5149 12.01169 + 6850 16738.46 0 0 5269.515 12.011695 + 6900 16738.46 0 0 5269.5152 12.01171 + 6950 16738.46 0 0 5269.5153 12.011726 + 7000 16738.461 0 0 5269.5154 12.011736 + 7050 16738.461 0 0 5269.5155 12.011737 + 7100 16738.461 0 0 5269.5155 12.011728 + 7150 16738.461 0 0 5269.5156 12.011712 + 7200 16738.462 0 0 5269.5158 12.011691 + 7250 16738.463 0 0 5269.516 12.011676 + 7300 16738.463 0 0 5269.5162 12.011677 + 7350 16738.464 0 0 5269.5164 12.011693 + 7400 16738.464 0 0 5269.5165 12.011713 + 7450 16738.465 0 0 5269.5166 12.011729 + 7500 16738.465 0 0 5269.5167 12.011736 + 7550 16738.465 0 0 5269.5168 12.011734 + 7600 16738.465 0 0 5269.5168 12.011722 + 7650 16738.466 0 0 5269.517 12.011704 + 7700 16738.466 0 0 5269.5171 12.011687 + 7750 16738.467 0 0 5269.5173 12.011681 + 7800 16738.467 0 0 5269.5175 12.011687 + 7850 16738.468 0 0 5269.5176 12.0117 + 7900 16738.468 0 0 5269.5178 12.011712 + 7950 16738.469 0 0 5269.5179 12.011721 + 8000 16738.469 0 0 5269.518 12.011724 + 8050 16738.469 0 0 5269.5181 12.01172 + 8100 16738.47 0 0 5269.5182 12.011709 + 8150 16738.47 0 0 5269.5183 12.0117 + 8200 16738.47 0 0 5269.5185 12.0117 + 8250 16738.471 0 0 5269.5186 12.011709 + 8300 16738.471 0 0 5269.5187 12.011719 + 8350 16738.472 0 0 5269.5189 12.011723 + 8400 16738.472 0 0 5269.519 12.01172 + 8450 16738.473 -0.00039690661 0 5269.5189 12.011706 + 8500 16738.481 -0.0034646802 0 5269.5182 12.011643 + 8550 16738.483 -0.0045307409 0 5269.5178 12.01162 + 8600 16738.474 -0.00076532814 0 5269.5189 12.011681 + 8650 16738.474 0 0 5269.5197 12.011699 + 8700 16738.475 0 0 5269.5199 12.011715 + 8750 16738.475 0 0 5269.52 12.011732 + 8800 16738.475 0 0 5269.52 12.011743 + 8850 16738.476 0 0 5269.5201 12.011744 + 8900 16738.476 0 0 5269.5202 12.011735 + 8950 16738.476 0 0 5269.5203 12.011719 + 9000 16738.477 0 0 5269.5205 12.011698 + 9050 16738.477 0 0 5269.5206 12.011683 + 9100 16738.478 0 0 5269.5208 12.011684 + 9150 16738.479 0 0 5269.521 12.011701 + 9200 16738.479 0 0 5269.5212 12.011722 + 9250 16738.479 0 0 5269.5213 12.011738 + 9300 16738.48 0 0 5269.5214 12.011746 + 9350 16738.48 0 0 5269.5214 12.011744 + 9400 16738.48 0 0 5269.5215 12.011732 + 9450 16738.48 0 0 5269.5216 12.011715 + 9500 16738.481 -0.0003765244 0 5269.5216 12.011692 + 9550 16738.493 -0.0053156165 0 5269.5203 12.011611 + 9600 16738.549 -0.026814372 0 5269.5163 12.011415 + 9650 16738.765 -0.10191524 0 5269.5092 12.011013 + 9700 16735.041 1.0589899 0 5269.4979 12.062708 + 9750 16738.013 0.13550096 0 5269.5101 11.407246 + 9800 16738.512 -0.011620327 0 5269.5201 11.394974 + 9850 16738.489 -0.00067270505 0 5269.5237 11.395098 + 9900 16738.489 -0.00024984559 0 5269.5242 11.395085 + 9950 16738.49 0 0 5269.5245 11.395077 + 10000 16738.49 0 0 5269.5246 11.395075 +Loop time of 0.128324 on 1 procs for 10000 steps with 81 atoms + +Pair time (%) = 0.00828362 (6.45523) +Neigh time (%) = 0.0322568 (25.137) +Comm time (%) = 0.00929689 (7.24486) +Outpt time (%) = 0.00157404 (1.22661) +Other time (%) = 0.0769126 (59.9363) + +Nlocal: 81 ave 81 max 81 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 84 ave 84 max 84 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 998 +Dangerous builds = 997 diff --git a/examples/rigid/log.rigid.18Feb13.linux.4 b/examples/rigid/log.rigid.18Feb13.linux.4 new file mode 100644 index 000000000..359f4eb07 --- /dev/null +++ b/examples/rigid/log.rigid.18Feb13.linux.4 @@ -0,0 +1,310 @@ +LAMMPS (18 Feb 2013) +# Simple rigid body system + +units lj +atom_style atomic + +pair_style lj/cut 2.5 + +read_data data.rigid + orthogonal box = (-12 -12 -12) to (12 12 12) + 1 by 2 by 2 MPI processor grid + 81 atoms + +velocity all create 100.0 4928459 + +# unconnected bodies + +group clump1 id <> 1 9 +9 atoms in group clump1 +group clump2 id <> 10 18 +9 atoms in group clump2 +group clump3 id <> 19 27 +9 atoms in group clump3 +group clump4 id <> 28 36 +9 atoms in group clump4 +group clump5 id <> 37 45 +9 atoms in group clump5 +group clump6 id <> 46 54 +9 atoms in group clump6 +group clump7 id <> 55 63 +9 atoms in group clump7 +group clump8 id <> 64 72 +9 atoms in group clump8 +group clump9 id <> 73 81 +9 atoms in group clump9 + +fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 clump6 clump7 clump8 clump9 +9 rigid bodies with 81 atoms + +# 1 chain of connected bodies + +#group clump1 id <> 1 9 +#group clump2 id <> 9 18 +#group clump3 id <> 18 27 +#group clump4 id <> 27 36 +#group clump5 id <> 36 45 +#group clump6 id <> 45 54 +#group clump7 id <> 54 63 +#group clump8 id <> 63 72 +#group clump9 id <> 72 81 + +#fix 1 all poems group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9 + +# 2 chains of connected bodies + +#group clump1 id <> 1 9 +#group clump2 id <> 9 18 +#group clump3 id <> 18 27 +#group clump4 id <> 27 36 +#group clump5 id <> 37 45 +#group clump6 id <> 45 54 +#group clump7 id <> 54 63 +#group clump8 id <> 63 72 +#group clump9 id <> 72 81 + +#fix 1 all poems group clump1 clump2 clump3 clump4 +#fix 2 all poems group clump5 clump6 clump7 clump8 clump9 + +neigh_modify exclude group clump1 clump1 +neigh_modify exclude group clump2 clump2 +neigh_modify exclude group clump3 clump3 +neigh_modify exclude group clump4 clump4 +neigh_modify exclude group clump5 clump5 +neigh_modify exclude group clump6 clump6 +neigh_modify exclude group clump7 clump7 +neigh_modify exclude group clump8 clump8 +neigh_modify exclude group clump9 clump9 + +thermo 100 + +#dump 1 all atom 50 dump.rigid + +#dump 1 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 1 pad 5 + +timestep 0.0001 +thermo 50 +run 10000 +Memory usage per processor = 1.82862 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 115.29439 5235.9179 0 5272.2142 -2.7403788 + 50 14910.685 571.71558 0 5265.82 32.006171 + 100 16298.442 136.66184 0 5267.653 16.444229 + 150 16682.606 17.490511 0 5269.4219 14.900344 + 200 16733.929 1.372872 0 5269.4617 14.569267 + 250 16738.853 -0.15252816 0 5269.4864 14.496404 + 300 16738.588 -0.055171335 0 5269.5002 14.496025 + 350 16738.492 -0.017444677 0 5269.5077 14.496446 + 400 16738.464 -0.0060102023 0 5269.5104 14.496618 + 450 16738.455 -0.0012713351 0 5269.5124 14.496701 + 500 16738.455 -0.00081068621 0 5269.5128 14.496709 + 550 16738.455 -0.00083203497 0 5269.5129 14.496707 + 600 16738.455 -0.00058355356 0 5269.5131 14.496709 + 650 16738.455 -0.00047226704 0 5269.5131 14.496708 + 700 16738.455 0 0 5269.5136 14.496713 + 750 16738.455 0 0 5269.5136 14.49671 + 800 16738.455 0 0 5269.5137 14.496709 + 850 16738.455 0 0 5269.5137 14.49671 + 900 16738.456 0 0 5269.5138 14.496713 + 950 16738.462 -0.0035323872 0 5269.5122 14.496671 + 1000 16738.586 -0.051135144 0 5269.5036 14.496229 + 1050 16737.358 0.32995057 0 5269.4981 14.525763 + 1100 16737.892 0.16210246 0 5269.4984 14.531983 + 1150 16738.703 -0.089235095 0 5269.5025 14.509899 + 1200 16738.466 -0.0075446243 0 5269.5096 14.510615 + 1250 16738.456 0 0 5269.514 14.510704 + 1300 16738.457 0 0 5269.5141 14.510701 + 1350 16738.457 0 0 5269.5141 14.510699 + 1400 16738.457 -0.00044736511 0 5269.5138 14.510693 + 1450 16738.458 -0.0010971179 0 5269.5134 14.510687 + 1500 16738.458 -0.00057885428 0 5269.5139 14.510698 + 1550 16738.457 0 0 5269.5143 14.51071 + 1600 16738.457 0 0 5269.5144 14.510712 + 1650 16738.457 0 0 5269.5144 14.510712 + 1700 16738.458 0 0 5269.5144 14.51071 + 1750 16738.458 0 0 5269.5145 14.510708 + 1800 16738.458 0 0 5269.5145 14.510706 + 1850 16738.458 0 0 5269.5146 14.510705 + 1900 16738.458 0 0 5269.5146 14.510706 + 1950 16738.465 -0.0031733615 0 5269.5134 14.510659 + 2000 16738.491 -0.013255268 0 5269.5117 14.510532 + 2050 16738.556 -0.0365811 0 5269.5087 14.51029 + 2100 16738.633 -0.063209659 0 5269.5065 14.510219 + 2150 16738.607 -0.05601761 0 5269.5055 14.510231 + 2200 16738.557 -0.038423032 0 5269.5072 14.510404 + 2250 16738.515 -0.023709918 0 5269.5088 14.510539 + 2300 16738.489 -0.013249035 0 5269.5111 14.510621 + 2350 16738.468 -0.0045563719 0 5269.5131 14.510714 + 2400 16738.46 -0.00052194273 0 5269.5146 14.510771 + 2450 16738.464 -0.0023259756 0 5269.514 14.510746 + 2500 16738.468 -0.0051929186 0 5269.5127 14.510731 + 2550 16738.581 -0.044940117 0 5269.5085 14.510315 + 2600 16738.427 -7.9722853e-05 0 5269.5046 14.510657 + 2650 16733.017 1.705148 0 5269.5067 14.596295 + 2700 16738.761 -0.10614946 0 5269.5038 14.499584 + 2750 16733.973 1.4038179 0 5269.5064 14.598107 + 2800 16738.585 -0.046813448 0 5269.5076 14.511073 + 2850 16738.487 -0.012558719 0 5269.5111 14.510111 + 2900 16738.465 -0.0026252725 0 5269.514 14.510277 + 2950 16738.476 -0.0082220764 0 5269.512 14.510223 + 3000 16738.66 -0.071284779 0 5269.507 14.509758 + 3050 16715.332 7.2419351 0 5269.476 14.870305 + 3100 16653.226 26.818761 0 5269.5009 14.496764 + 3150 16739.351 -0.30690375 0 5269.4886 13.643904 + 3200 16733.238 1.6025328 0 5269.4737 12.016934 + 3250 16734.374 1.2554428 0 5269.4841 11.963561 + 3300 16732.156 1.9585967 0 5269.4893 12.234024 + 3350 16738.655 -0.079693236 0 5269.497 12.092757 + 3400 16738.543 -0.042215005 0 5269.4991 12.092809 + 3450 16738.591 -0.059327511 0 5269.4972 12.092536 + 3500 16738.759 -0.11761245 0 5269.4918 12.09203 + 3550 16713.405 7.846062 0 5269.4737 12.389816 + 3600 16734.939 1.0821936 0 5269.4891 12.173591 + 3650 16738.808 -0.13663194 0 5269.4882 12.027009 + 3700 16738.602 -0.070934367 0 5269.4889 12.025288 + 3750 16737.731 0.20706557 0 5269.4927 12.061948 + 3800 16738.578 -0.05582043 0 5269.4965 12.035665 + 3850 16738.471 -0.016307928 0 5269.5024 12.035302 + 3900 16738.449 -0.0058182199 0 5269.5059 12.035401 + 3950 16738.439 -0.0012027325 0 5269.5074 12.035461 + 4000 16738.436 -0.00020698452 0 5269.5075 12.035469 + 4050 16738.437 0 0 5269.5078 12.035454 + 4100 16738.437 0 0 5269.508 12.035435 + 4150 16738.438 0 0 5269.5081 12.035426 + 4200 16738.438 0 0 5269.5083 12.035432 + 4250 16738.439 0 0 5269.5085 12.035447 + 4300 16738.439 0 0 5269.5086 12.035463 + 4350 16738.44 0 0 5269.5087 12.035474 + 4400 16738.44 0 0 5269.5088 12.035478 + 4450 16738.44 0 0 5269.5089 12.035474 + 4500 16738.44 0 0 5269.509 12.035462 + 4550 16738.441 0 0 5269.5092 12.035449 + 4600 16738.441 0 0 5269.5093 12.035445 + 4650 16738.442 0 0 5269.5095 12.035451 + 4700 16738.442 0 0 5269.5096 12.03546 + 4750 16738.443 0 0 5269.5097 12.035465 + 4800 16738.443 0 0 5269.5098 12.035466 + 4850 16738.443 0 0 5269.51 12.035463 + 4900 16738.444 0 0 5269.5101 12.035456 + 4950 16738.444 0 0 5269.5102 12.035447 + 5000 16738.445 0 0 5269.5104 12.03544 + 5050 16738.445 0 0 5269.5105 12.035442 + 5100 16738.446 0 0 5269.5107 12.035455 + 5150 16738.446 0 0 5269.5108 12.03547 + 5200 16738.446 0 0 5269.5109 12.035479 + 5250 16738.447 0 0 5269.511 12.035479 + 5300 16738.447 0 0 5269.5111 12.03547 + 5350 16738.447 0 0 5269.5112 12.035454 + 5400 16738.448 0 0 5269.5113 12.035434 + 5450 16738.448 0 0 5269.5115 12.03542 + 5500 16738.449 0 0 5269.5117 12.035422 + 5550 16738.457 -0.0030919234 0 5269.5111 12.035383 + 5600 16738.51 -0.021618357 0 5269.5092 12.035106 + 5650 16738.622 -0.059214788 0 5269.507 12.035694 + 5700 16395.28 108.06942 0 5269.5463 24.369038 + 5750 16738.544 -0.033973429 0 5269.5077 12.011261 + 5800 16738.456 -0.0037013529 0 5269.5102 12.011675 + 5850 16738.451 0 0 5269.5123 12.011709 + 5900 16738.451 -0.00022115871 0 5269.5122 12.011687 + 5950 16738.452 -0.00024253349 0 5269.5124 12.011678 + 6000 16738.452 0 0 5269.5128 12.011688 + 6050 16738.453 0 0 5269.513 12.011702 + 6100 16738.453 0 0 5269.5131 12.011716 + 6150 16738.454 0 0 5269.5132 12.011725 + 6200 16738.454 0 0 5269.5133 12.011728 + 6250 16738.454 0 0 5269.5134 12.011723 + 6300 16738.455 0 0 5269.5135 12.011712 + 6350 16738.455 0 0 5269.5137 12.0117 + 6400 16738.456 0 0 5269.5138 12.011697 + 6450 16738.456 0 0 5269.514 12.011704 + 6500 16738.456 0 0 5269.5141 12.011714 + 6550 16738.457 0 0 5269.5142 12.011719 + 6600 16738.457 0 0 5269.5143 12.011718 + 6650 16738.458 0 0 5269.5144 12.011713 + 6700 16738.458 0 0 5269.5146 12.011705 + 6750 16738.459 0 0 5269.5147 12.011696 + 6800 16738.459 0 0 5269.5149 12.01169 + 6850 16738.46 0 0 5269.515 12.011695 + 6900 16738.46 0 0 5269.5152 12.01171 + 6950 16738.46 0 0 5269.5153 12.011726 + 7000 16738.461 0 0 5269.5154 12.011736 + 7050 16738.461 0 0 5269.5155 12.011737 + 7100 16738.461 0 0 5269.5155 12.011728 + 7150 16738.461 0 0 5269.5156 12.011712 + 7200 16738.462 0 0 5269.5158 12.011691 + 7250 16738.463 0 0 5269.516 12.011676 + 7300 16738.463 0 0 5269.5162 12.011677 + 7350 16738.464 0 0 5269.5164 12.011693 + 7400 16738.464 0 0 5269.5165 12.011713 + 7450 16738.465 0 0 5269.5166 12.011729 + 7500 16738.465 0 0 5269.5167 12.011736 + 7550 16738.465 0 0 5269.5168 12.011734 + 7600 16738.465 0 0 5269.5168 12.011722 + 7650 16738.466 0 0 5269.517 12.011704 + 7700 16738.466 0 0 5269.5171 12.011687 + 7750 16738.467 0 0 5269.5173 12.011681 + 7800 16738.467 0 0 5269.5175 12.011687 + 7850 16738.468 0 0 5269.5176 12.0117 + 7900 16738.468 0 0 5269.5178 12.011712 + 7950 16738.469 0 0 5269.5179 12.011721 + 8000 16738.469 0 0 5269.518 12.011724 + 8050 16738.469 0 0 5269.5181 12.01172 + 8100 16738.47 0 0 5269.5182 12.011709 + 8150 16738.47 0 0 5269.5183 12.0117 + 8200 16738.47 0 0 5269.5185 12.0117 + 8250 16738.471 0 0 5269.5186 12.011709 + 8300 16738.471 0 0 5269.5187 12.011719 + 8350 16738.472 0 0 5269.5189 12.011723 + 8400 16738.472 0 0 5269.519 12.01172 + 8450 16738.473 -0.00039690662 0 5269.5189 12.011706 + 8500 16738.481 -0.0034646802 0 5269.5182 12.011643 + 8550 16738.483 -0.0045307409 0 5269.5178 12.011621 + 8600 16738.474 -0.00076532813 0 5269.5189 12.011681 + 8650 16738.474 0 0 5269.5197 12.011699 + 8700 16738.475 0 0 5269.5199 12.011715 + 8750 16738.475 0 0 5269.52 12.011732 + 8800 16738.475 0 0 5269.52 12.011743 + 8850 16738.476 0 0 5269.5201 12.011744 + 8900 16738.476 0 0 5269.5202 12.011735 + 8950 16738.476 0 0 5269.5203 12.011719 + 9000 16738.477 0 0 5269.5205 12.011698 + 9050 16738.477 0 0 5269.5206 12.011683 + 9100 16738.478 0 0 5269.5208 12.011684 + 9150 16738.479 0 0 5269.521 12.011701 + 9200 16738.479 0 0 5269.5212 12.011722 + 9250 16738.479 0 0 5269.5213 12.011738 + 9300 16738.48 0 0 5269.5214 12.011746 + 9350 16738.48 0 0 5269.5214 12.011744 + 9400 16738.48 0 0 5269.5215 12.011732 + 9450 16738.48 0 0 5269.5216 12.011715 + 9500 16738.481 -0.00037652439 0 5269.5216 12.011692 + 9550 16738.493 -0.0053156161 0 5269.5203 12.011611 + 9600 16738.549 -0.026814371 0 5269.5163 12.011415 + 9650 16738.765 -0.10191523 0 5269.5092 12.011013 + 9700 16735.041 1.0589894 0 5269.4979 12.062708 + 9750 16738.013 0.13550084 0 5269.5101 11.407245 + 9800 16738.512 -0.011620328 0 5269.5201 11.394973 + 9850 16738.489 -0.00067270545 0 5269.5237 11.395098 + 9900 16738.489 -0.00024984574 0 5269.5242 11.395084 + 9950 16738.49 0 0 5269.5245 11.395076 + 10000 16738.49 0 0 5269.5246 11.395075 +Loop time of 0.169414 on 4 procs for 10000 steps with 81 atoms + +Pair time (%) = 0.00268364 (1.58408) +Neigh time (%) = 0.0107116 (6.32272) +Comm time (%) = 0.0728465 (42.9992) +Outpt time (%) = 0.00383919 (2.26617) +Other time (%) = 0.0793326 (46.8278) + +Nlocal: 20.25 ave 38 max 3 min +Histogram: 1 0 1 0 0 0 1 0 0 1 +Nghost: 27.25 ave 48 max 13 min +Histogram: 1 0 1 1 0 0 0 0 0 1 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 998 +Dangerous builds = 997 diff --git a/examples/rigid/log.rigid.poems.18Feb13.linux.1 b/examples/rigid/log.rigid.poems.18Feb13.linux.1 new file mode 100644 index 000000000..8f68b8918 --- /dev/null +++ b/examples/rigid/log.rigid.poems.18Feb13.linux.1 @@ -0,0 +1,310 @@ +LAMMPS (18 Feb 2013) +# Simple rigid body system + +units lj +atom_style atomic + +pair_style lj/cut 2.5 + +read_data data.rigid + orthogonal box = (-12 -12 -12) to (12 12 12) + 1 by 1 by 1 MPI processor grid + 81 atoms + +velocity all create 100.0 4928459 + +# unconnected bodies + +#group clump1 id <> 1 9 +#group clump2 id <> 10 18 +#group clump3 id <> 19 27 +#group clump4 id <> 28 36 +#group clump5 id <> 37 45 +#group clump6 id <> 46 54 +#group clump7 id <> 55 63 +#group clump8 id <> 64 72 +#group clump9 id <> 73 81 + +#fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9 + +# 1 chain of connected bodies + +group clump1 id <> 1 9 +9 atoms in group clump1 +group clump2 id <> 9 18 +10 atoms in group clump2 +group clump3 id <> 18 27 +10 atoms in group clump3 +group clump4 id <> 27 36 +10 atoms in group clump4 +group clump5 id <> 36 45 +10 atoms in group clump5 +group clump6 id <> 45 54 +10 atoms in group clump6 +group clump7 id <> 54 63 +10 atoms in group clump7 +group clump8 id <> 63 72 +10 atoms in group clump8 +group clump9 id <> 72 81 +10 atoms in group clump9 + +fix 1 all poems group clump1 clump2 clump3 clump4 clump5 clump6 clump7 clump8 clump9 +1 clusters, 9 bodies, 8 joints, 81 atoms + +# 2 chains of connected bodies + +#group clump1 id <> 1 9 +#group clump2 id <> 9 18 +#group clump3 id <> 18 27 +#group clump4 id <> 27 36 +#group clump5 id <> 37 45 +#group clump6 id <> 45 54 +#group clump7 id <> 54 63 +#group clump8 id <> 63 72 +#group clump9 id <> 72 81 + +#fix 1 all poems group clump1 clump2 clump3 clump4 +#fix 2 all poems group clump5 clump6 clump7 clump8 clump9 + +neigh_modify exclude group clump1 clump1 +neigh_modify exclude group clump2 clump2 +neigh_modify exclude group clump3 clump3 +neigh_modify exclude group clump4 clump4 +neigh_modify exclude group clump5 clump5 +neigh_modify exclude group clump6 clump6 +neigh_modify exclude group clump7 clump7 +neigh_modify exclude group clump8 clump8 +neigh_modify exclude group clump9 clump9 + +thermo 100 + +#dump 1 all atom 50 dump.rigid.poems + +#dump 1 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 1 pad 5 + +timestep 0.0001 +thermo 50 +run 10000 +Memory usage per processor = 1.94392 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 217.7783 3430.3907 0 3466.6871 -2.7403788 + 50 13679.637 1404.2468 0 3684.1863 12.446066 + 100 16777.225 888.87665 0 3685.0808 -31.828677 + 150 19595.365 418.45042 0 3684.3446 40.709078 + 200 18524.188 596.47273 0 3683.8375 -0.8159371 + 250 21015.789 180.96521 0 3683.5967 -10.042469 + 300 20785.513 219.25314 0 3683.5053 2.6452719 + 350 21072.46 171.2554 0 3683.3321 7.0609024 + 400 19956.414 356.36381 0 3682.4328 19.320259 + 450 20724.42 227.73284 0 3681.8028 8.1259249 + 500 20152.578 322.71466 0 3681.4777 5.4929878 + 550 20017.022 345.29701 0 3681.4673 5.4661666 + 600 17897.743 698.72196 0 3681.6791 3.2854742 + 650 17297.758 796.60256 0 3679.5623 15.191113 + 700 18581.934 584.29715 0 3681.2861 5.1588289 + 750 21774.158 52.821062 0 3681.8474 -10.775664 + 800 21604.055 81.188546 0 3681.8644 -3.2045743 + 850 17821.483 711.53827 0 3681.7854 7.4384278 + 900 21033.292 175.98127 0 3681.5299 -16.345167 + 950 20968.166 186.59847 0 3681.2929 -2.330456 + 1000 20490.66 266.19375 0 3681.3037 11.787983 + 1050 20222.396 310.94072 0 3681.34 -8.3459539 + 1100 21321.687 127.61533 0 3681.2299 -1.2184717 + 1150 20849.582 206.01695 0 3680.9472 -0.86699139 + 1200 21815.003 45.317413 0 3681.1512 1.5988314 + 1250 18655.437 572.41453 0 3681.654 10.064079 + 1300 20780.781 217.36508 0 3680.8286 6.0538613 + 1350 20558.971 254.36484 0 3680.8601 -3.6773928 + 1400 21485.029 99.812897 0 3680.6511 -16.185475 + 1450 21771.107 52.159622 0 3680.6775 -2.4756668 + 1500 21520.948 93.50391 0 3680.3286 2.1023576 + 1550 21351.418 121.68135 0 3680.2511 5.5159926 + 1600 20778.805 216.92181 0 3680.0559 15.089192 + 1650 21477.637 100.21848 0 3679.8247 -1.1045589 + 1700 18501.336 596.47967 0 3680.0357 -15.679718 + 1750 18563.641 587.34804 0 3681.2882 33.532242 + 1800 19110.182 494.82394 0 3679.8543 18.024056 + 1850 21364.187 119.23612 0 3679.9339 2.5290785 + 1900 20146.615 322.15055 0 3679.9197 5.7314455 + 1950 20692.672 231.25319 0 3680.0319 4.2977815 + 2000 20943.904 189.11228 0 3679.7629 -22.6447 + 2050 19667.984 401.84213 0 3679.8394 3.6248494 + 2100 20280.339 299.77895 0 3679.8354 7.480669 + 2150 19181.64 483.55835 0 3680.4983 22.624694 + 2200 21300.479 130.65196 0 3680.7318 4.7093384 + 2250 20486.287 266.74857 0 3681.1297 -8.6495123 + 2300 18651.575 572.50504 0 3681.1009 -5.261082 + 2350 21514.238 95.495372 0 3681.2017 -9.3698609 + 2400 21465.082 103.76223 0 3681.2758 -29.530492 + 2450 20102.547 331.8625 0 3682.2869 35.630207 + 2500 20766.689 221.28369 0 3682.3986 -12.4229 + 2550 20456.257 272.87511 0 3682.2513 -22.515235 + 2600 21464.354 104.88637 0 3682.2788 -10.110008 + 2650 20885.777 201.39511 0 3682.358 5.0268371 + 2700 18576.387 586.63809 0 3682.7026 22.269183 + 2750 21023.584 178.26789 0 3682.1985 -8.8172166 + 2800 21363.884 121.51908 0 3682.1664 -6.913586 + 2850 17264.155 805.16849 0 3682.5276 29.921611 + 2900 19751.146 390.19286 0 3682.0506 8.8575471 + 2950 21171.167 153.48579 0 3682.0136 1.9171651 + 3000 18698.646 565.2524 0 3681.6934 -16.611709 + 3050 19756.096 389.49951 0 3682.1822 0.79771573 + 3100 20716.934 229.53125 0 3682.3536 18.675629 + 3150 21107.033 164.26375 0 3682.1026 6.292817 + 3200 21194.557 149.62327 0 3682.0495 0.40762301 + 3250 19019.061 511.83944 0 3681.683 -1.0191767 + 3300 19904.232 364.91979 0 3682.2917 1.580824 + 3350 19383.048 452.00672 0 3682.5146 8.9939778 + 3400 18629.871 577.12591 0 3682.1044 19.393397 + 3450 20366.419 287.55662 0 3681.9598 6.7676479 + 3500 20957.937 189.21014 0 3682.1996 9.17515 + 3550 21807.252 47.635006 0 3682.1771 2.2490841 + 3600 21690.617 67.029898 0 3682.1327 -1.4725416 + 3650 21600.202 82.085085 0 3682.1188 -3.9470263 + 3700 19902.074 365.09934 0 3682.1117 3.5789954 + 3750 20669.825 237.14074 0 3682.1116 -7.992071 + 3800 20226.287 311.40404 0 3682.4519 -11.829103 + 3850 20713.814 230.18758 0 3682.4899 -11.37713 + 3900 19621.738 411.85323 0 3682.1428 -0.86016858 + 3950 20828.921 210.87742 0 3682.3643 -1.7978283 + 4000 21734.525 60.230547 0 3682.6513 3.0013342 + 4050 19859.621 371.8688 0 3681.8056 19.53421 + 4100 20748.845 224.82927 0 3682.9701 -0.67873587 + 4150 19578.269 420.02964 0 3683.0745 4.448634 + 4200 19142.314 492.92862 0 3683.3143 7.5300212 + 4250 20189.963 318.02141 0 3683.0152 2.2489634 + 4300 20569.793 254.7842 0 3683.0831 2.014004 + 4350 21505.248 99.029749 0 3683.2377 -1.8448103 + 4400 21795.012 50.799563 0 3683.3016 -3.3446933 + 4450 21630.638 78.27653 0 3683.3829 0.97935456 + 4500 20485.622 268.77758 0 3683.0479 9.0931688 + 4550 21328.202 128.77982 0 3683.4802 6.9392514 + 4600 20425.456 279.4671 0 3683.7097 14.657178 + 4650 21734.316 61.575892 0 3683.9619 -6.1228621 + 4700 20377.517 287.77871 0 3684.0315 -10.350636 + 4750 21765.762 56.481378 0 3684.1084 -13.686961 + 4800 21064.967 173.07588 0 3683.9038 -3.5246286 + 4850 21496.739 100.96272 0 3683.7525 3.4134893 + 4900 21387.734 118.85944 0 3683.4818 2.7545377 + 4950 21606.598 82.305575 0 3683.4052 2.7661083 + 5000 20813.389 211.50552 0 3680.4037 -1.99709 + 5050 21258.837 140.0257 0 3683.1652 -4.6011608 + 5100 18840.1 543.32464 0 3683.3413 31.178048 + 5150 22005.655 16.168882 0 3683.778 -4.3729594 + 5200 20808.086 215.87951 0 3683.8939 7.4410336 + 5250 18679.669 570.83153 0 3684.1098 14.191478 + 5300 19753.173 391.94671 0 3684.1422 -8.5241508 + 5350 21608.313 82.705694 0 3684.0912 -3.6094817 + 5400 21488.174 102.68409 0 3684.0464 4.2600964 + 5450 17518.356 764.26875 0 3683.9947 -0.12243804 + 5500 21696.071 68.069788 0 3684.0816 -1.5476526 + 5550 18502.148 599.7684 0 3683.4597 37.379976 + 5600 18128.267 662.17376 0 3683.5516 16.554047 + 5650 18537.13 594.3189 0 3683.8406 12.05774 + 5700 20851.723 208.91824 0 3684.2053 -4.3830301 + 5750 20941.372 194.08984 0 3684.3185 -0.1943864 + 5800 20194.472 318.72727 0 3684.4726 5.154744 + 5850 20856.188 208.56814 0 3684.5994 3.2314482 + 5900 21125.245 164.07233 0 3684.9465 -0.33002911 + 5950 20138.458 328.54345 0 3684.9532 10.557313 + 6000 20981.486 188.51066 0 3685.4249 -9.0163197 + 6050 20822.112 215.14903 0 3685.5011 -18.139995 + 6100 20076.859 339.70008 0 3685.8432 -3.0307257 + 6150 19953.615 360.46342 0 3686.066 8.3344429 + 6200 20903.384 202.40101 0 3686.2984 -0.39424049 + 6250 21134.826 163.89116 0 3686.3621 -4.1668704 + 6300 21258.213 143.90658 0 3686.9422 -7.391516 + 6350 20373.797 291.10416 0 3686.7369 -14.895748 + 6400 19051.752 510.8571 0 3686.1491 -0.078518196 + 6450 19649.32 412.61991 0 3687.5065 -1.5921483 + 6500 20142.923 330.66911 0 3687.8229 6.8022912 + 6550 19574.327 424.60137 0 3686.9891 11.82743 + 6600 16105.355 1002.7817 0 3687.0076 17.558797 + 6650 21537.744 97.953562 0 3687.5775 2.735191 + 6700 16808.381 887.46461 0 3688.8614 -9.3638392 + 6750 16391.199 958.16942 0 3690.0359 24.040757 + 6800 19891.18 371.95843 0 3687.1551 -25.326616 + 6850 19344.505 464.12314 0 3688.2073 -16.88882 + 6900 21489.989 106.09106 0 3687.7559 -2.7741331 + 6950 19023.694 517.19865 0 3687.8143 12.795625 + 7000 21072.663 175.47912 0 3687.5897 -4.6260178 + 7050 19697.946 404.85665 0 3687.8476 0.96426982 + 7100 20684.854 240.16243 0 3687.638 -6.9283531 + 7150 20888.947 205.87412 0 3687.3653 2.4592293 + 7200 20709.233 235.52341 0 3687.0622 1.8850608 + 7250 20644.676 246.05983 0 3686.8391 -1.9432958 + 7300 19940.501 363.58269 0 3686.9996 8.7916219 + 7350 20904.854 202.70884 0 3686.8511 1.1932912 + 7400 19794.615 388.44762 0 3687.5502 4.2494869 + 7450 20398.713 287.96541 0 3687.7509 1.9565661 + 7500 14969.907 1195.4664 0 3690.451 61.49775 + 7550 20048.243 346.41733 0 3687.7911 8.8637262 + 7600 13724.843 1400.6649 0 3688.1386 -28.102927 + 7650 17323.581 800.37606 0 3687.6396 17.015401 + 7700 20781.624 224.2726 0 3687.8767 2.5260419 + 7750 19629.33 416.31516 0 3687.8702 18.39744 + 7800 20804.173 220.99571 0 3688.3579 11.409891 + 7850 20756.856 228.60421 0 3688.0803 -33.84006 + 7900 21716.444 68.965593 0 3688.3729 -12.291272 + 7950 19610.154 419.14133 0 3687.5002 1.7759679 + 8000 18622.409 585.42868 0 3689.1635 26.686729 + 8050 19777.369 392.63726 0 3688.8654 -22.209128 + 8100 16497.521 939.24542 0 3688.8322 -42.367659 + 8150 19446.13 444.3108 0 3685.3324 32.613169 + 8200 20411.209 286.5915 0 3688.4597 -5.2887315 + 8250 14328.544 1302.6847 0 3690.7753 15.143982 + 8300 21405.234 121.47682 0 3689.0157 -4.6378296 + 8350 15481.055 1109.2428 0 3689.4186 57.85088 + 8400 14139.682 1332.356 0 3688.9697 -0.1974486 + 8450 15623.736 1084.5594 0 3688.5155 37.668188 + 8500 18872.571 543.29677 0 3688.7253 -11.622477 + 8550 18568.346 594.15647 0 3688.8809 -0.53198127 + 8600 18857.924 546.26599 0 3689.2533 6.9976522 + 8650 20422.926 285.18311 0 3689.0041 -2.1124395 + 8700 15904.428 1038.6394 0 3689.3774 11.108432 + 8750 17585.096 758.32272 0 3689.172 -13.175342 + 8800 19561.883 429.1997 0 3689.5135 31.379344 + 8850 21083.378 174.46783 0 3688.3642 -1.405537 + 8900 21922.179 35.258703 0 3688.9551 0.92994553 + 8950 15270.836 1145.5748 0 3690.714 59.72214 + 9000 21236.73 149.52929 0 3688.9843 3.6894217 + 9050 20391.028 289.54828 0 3688.053 -12.318301 + 9100 19963.6 361.58733 0 3688.854 -1.6201635 + 9150 20852.5 213.26173 0 3688.6783 3.4781812 + 9200 17559.276 763.58389 0 3690.13 23.653055 + 9250 20719.763 235.38861 0 3688.6825 -7.2385902 + 9300 20210.461 320.16875 0 3688.5789 0.71513298 + 9350 20589.665 256.39159 0 3688.0025 11.766742 + 9400 21888.845 39.743204 0 3687.884 0.2325157 + 9450 19995.034 355.22797 0 3687.7336 -30.801824 + 9500 20562.534 260.81379 0 3687.9028 7.6818244 + 9550 20724.259 233.42976 0 3687.4729 2.5906906 + 9600 21156.272 161.92778 0 3687.9731 -3.6794578 + 9650 15407.774 1117.1504 0 3685.1127 10.296536 + 9700 20086.616 339.94203 0 3687.7114 6.85039 + 9750 21017.639 184.92766 0 3687.8675 -4.924906 + 9800 17788.545 723.17057 0 3687.928 19.866063 + 9850 21918.073 35.503859 0 3688.516 -1.9119993 + 9900 17765.237 727.83046 0 3688.7033 19.055502 + 9950 21306.635 137.72864 0 3688.8345 -5.5977574 + 10000 21575.787 92.853786 0 3688.8182 -4.0094168 +Loop time of 3.46636 on 1 procs for 10000 steps with 81 atoms + +Pair time (%) = 0.153362 (4.42429) +Neigh time (%) = 0.0939829 (2.71129) +Comm time (%) = 0.0105836 (0.305325) +Outpt time (%) = 0.00204635 (0.0590345) +Other time (%) = 3.20638 (92.5001) + +Nlocal: 81 ave 81 max 81 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 56 ave 56 max 56 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 750 ave 750 max 750 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 750 +Ave neighs/atom = 9.25926 +Neighbor list builds = 990 +Dangerous builds = 927 diff --git a/examples/rigid/log.rigid.poems.18Feb13.linux.4 b/examples/rigid/log.rigid.poems.18Feb13.linux.4 new file mode 100644 index 000000000..8ac9f3a31 --- /dev/null +++ b/examples/rigid/log.rigid.poems.18Feb13.linux.4 @@ -0,0 +1,310 @@ +LAMMPS (18 Feb 2013) +# Simple rigid body system + +units lj +atom_style atomic + +pair_style lj/cut 2.5 + +read_data data.rigid + orthogonal box = (-12 -12 -12) to (12 12 12) + 1 by 2 by 2 MPI processor grid + 81 atoms + +velocity all create 100.0 4928459 + +# unconnected bodies + +#group clump1 id <> 1 9 +#group clump2 id <> 10 18 +#group clump3 id <> 19 27 +#group clump4 id <> 28 36 +#group clump5 id <> 37 45 +#group clump6 id <> 46 54 +#group clump7 id <> 55 63 +#group clump8 id <> 64 72 +#group clump9 id <> 73 81 + +#fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9 + +# 1 chain of connected bodies + +group clump1 id <> 1 9 +9 atoms in group clump1 +group clump2 id <> 9 18 +10 atoms in group clump2 +group clump3 id <> 18 27 +10 atoms in group clump3 +group clump4 id <> 27 36 +10 atoms in group clump4 +group clump5 id <> 36 45 +10 atoms in group clump5 +group clump6 id <> 45 54 +10 atoms in group clump6 +group clump7 id <> 54 63 +10 atoms in group clump7 +group clump8 id <> 63 72 +10 atoms in group clump8 +group clump9 id <> 72 81 +10 atoms in group clump9 + +fix 1 all poems group clump1 clump2 clump3 clump4 clump5 clump6 clump7 clump8 clump9 +1 clusters, 9 bodies, 8 joints, 81 atoms + +# 2 chains of connected bodies + +#group clump1 id <> 1 9 +#group clump2 id <> 9 18 +#group clump3 id <> 18 27 +#group clump4 id <> 27 36 +#group clump5 id <> 37 45 +#group clump6 id <> 45 54 +#group clump7 id <> 54 63 +#group clump8 id <> 63 72 +#group clump9 id <> 72 81 + +#fix 1 all poems group clump1 clump2 clump3 clump4 +#fix 2 all poems group clump5 clump6 clump7 clump8 clump9 + +neigh_modify exclude group clump1 clump1 +neigh_modify exclude group clump2 clump2 +neigh_modify exclude group clump3 clump3 +neigh_modify exclude group clump4 clump4 +neigh_modify exclude group clump5 clump5 +neigh_modify exclude group clump6 clump6 +neigh_modify exclude group clump7 clump7 +neigh_modify exclude group clump8 clump8 +neigh_modify exclude group clump9 clump9 + +thermo 100 + +#dump 1 all atom 50 dump.rigid.poems + +#dump 1 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 1 pad 5 + +timestep 0.0001 +thermo 50 +run 10000 +Memory usage per processor = 1.90508 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 217.7783 3430.3907 0 3466.6871 -2.7403788 + 50 13679.637 1404.2468 0 3684.1863 12.446066 + 100 16777.225 888.87665 0 3685.0808 -31.828677 + 150 19595.365 418.45042 0 3684.3446 40.709078 + 200 18524.188 596.47273 0 3683.8375 -0.8159371 + 250 21015.789 180.96521 0 3683.5967 -10.042469 + 300 20785.513 219.25314 0 3683.5053 2.6452719 + 350 21072.46 171.2554 0 3683.3321 7.0609024 + 400 19956.414 356.36381 0 3682.4328 19.320259 + 450 20724.42 227.73284 0 3681.8028 8.1259249 + 500 20152.578 322.71466 0 3681.4777 5.4929878 + 550 20017.022 345.29701 0 3681.4673 5.4661666 + 600 17897.743 698.72196 0 3681.6791 3.2854742 + 650 17297.758 796.60256 0 3679.5623 15.191113 + 700 18581.934 584.29715 0 3681.2861 5.1588289 + 750 21774.158 52.821062 0 3681.8474 -10.775664 + 800 21604.055 81.188546 0 3681.8644 -3.2045743 + 850 17821.483 711.53827 0 3681.7854 7.4384277 + 900 21033.292 175.98127 0 3681.5299 -16.345167 + 950 20968.166 186.59847 0 3681.2929 -2.330456 + 1000 20490.66 266.19375 0 3681.3037 11.787983 + 1050 20222.396 310.94072 0 3681.34 -8.3459539 + 1100 21321.687 127.61533 0 3681.2299 -1.2184717 + 1150 20849.582 206.01695 0 3680.9472 -0.86699149 + 1200 21815.003 45.317415 0 3681.1512 1.5988314 + 1250 18655.437 572.41453 0 3681.654 10.064078 + 1300 20780.781 217.36506 0 3680.8286 6.0538616 + 1350 20558.971 254.36482 0 3680.8601 -3.6773956 + 1400 21485.029 99.812922 0 3680.6511 -16.185473 + 1450 21771.107 52.159608 0 3680.6775 -2.4756674 + 1500 21520.948 93.503928 0 3680.3286 2.1023577 + 1550 21351.418 121.68138 0 3680.2511 5.515995 + 1600 20778.805 216.92177 0 3680.0559 15.089187 + 1650 21477.638 100.21835 0 3679.8247 -1.1045756 + 1700 18501.339 596.47913 0 3680.0357 -15.679677 + 1750 18563.642 587.34787 0 3681.2882 33.532207 + 1800 19110.186 494.82333 0 3679.8543 18.024046 + 1850 21364.191 119.23538 0 3679.9339 2.5291119 + 1900 20146.628 322.14841 0 3679.9197 5.7313081 + 1950 20692.671 231.25336 0 3680.0319 4.2977737 + 2000 20943.904 189.11227 0 3679.7629 -22.645146 + 2050 19668.063 401.82894 0 3679.8394 3.6252006 + 2100 20280.448 299.76054 0 3679.8353 7.4807993 + 2150 19181.869 483.52061 0 3680.4987 22.620257 + 2200 21300.14 130.70883 0 3680.7322 4.710318 + 2250 20486.992 266.63125 0 3681.1299 -8.6453582 + 2300 18653.249 572.22692 0 3681.1018 -5.2639533 + 2350 21513.474 95.623043 0 3681.2021 -9.3615923 + 2400 21466.352 103.55115 0 3681.2765 -29.563489 + 2450 20099.92 332.30226 0 3682.2888 35.75288 + 2500 20764.233 221.69469 0 3682.4003 -12.472324 + 2550 20434.265 276.55013 0 3682.261 -22.406554 + 2600 21466.593 104.51528 0 3682.2808 -10.076416 + 2650 20808.645 214.25423 0 3682.3618 5.1518496 + 2700 18565.645 588.3715 0 3682.6457 22.26312 + 2750 20753.062 223.37556 0 3682.2193 -7.8155982 + 2800 20986.776 184.39985 0 3682.1958 -7.0608776 + 2850 16721.211 895.59298 0 3682.4615 33.619161 + 2900 19294.24 466.43871 0 3682.1454 8.0033435 + 2950 20471.71 270.09532 0 3682.047 2.5545202 + 3000 20609.248 247.27073 0 3682.1453 -1.8817723 + 3050 18576.568 586.31423 0 3682.4089 -1.7806882 + 3100 19790.767 383.54865 0 3682.0099 -6.0384293 + 3150 20941.678 191.88039 0 3682.16 4.7195299 + 3200 20187.734 317.22178 0 3681.8441 7.1381064 + 3250 19982.327 351.80543 0 3682.1932 -10.356822 + 3300 19720.165 395.60482 0 3682.299 12.415019 + 3350 20008.047 347.27468 0 3681.9491 5.0458582 + 3400 20411.522 280.16521 0 3682.0855 -7.1769483 + 3450 20046.145 341.27051 0 3682.2947 0.22584972 + 3500 17937.429 692.9726 0 3682.544 16.131523 + 3550 18771.683 553.86993 0 3682.4837 -1.5944448 + 3600 19901.288 364.81878 0 3681.7001 -24.39551 + 3650 20746.323 224.83374 0 3682.5543 -7.6981313 + 3700 21681.686 68.935986 0 3682.5503 -5.7316854 + 3750 21130.966 160.34639 0 3682.174 2.5404231 + 3800 19573.729 419.87434 0 3682.1625 10.483835 + 3850 19672.797 403.73028 0 3682.5297 7.9092657 + 3900 19429.209 444.39996 0 3682.6014 4.6871663 + 3950 18794.538 550.12554 0 3682.5485 -3.4850598 + 4000 18356.499 622.71257 0 3682.1291 21.961288 + 4050 18499.159 599.5728 0 3682.7659 9.7197804 + 4100 18893.082 533.58148 0 3682.4285 7.1537738 + 4150 18555.438 590.46012 0 3683.0331 -5.9854705 + 4200 20095.772 332.86056 0 3682.1558 6.0048046 + 4250 21395.629 117.09714 0 3683.0352 -12.849296 + 4300 20642.157 242.80387 0 3683.1634 -7.1285142 + 4350 16782.008 886.90013 0 3683.9014 59.279202 + 4400 21722.722 63.477041 0 3683.9307 -6.7708918 + 4450 21483.705 103.77396 0 3684.3914 -14.801558 + 4500 18637.223 577.90593 0 3684.1097 -5.399645 + 4550 21501.072 101.01026 0 3684.5223 -0.2687012 + 4600 21419.25 114.67746 0 3684.5525 -5.1248351 + 4650 19532.212 428.88221 0 3684.251 -13.937733 + 4700 19108.648 500.22789 0 3685.0025 0.72814013 + 4750 21304.939 134.30984 0 3685.133 -10.419682 + 4800 21011.564 183.12003 0 3685.0474 -0.21596054 + 4850 21288.378 137.28914 0 3685.3522 -3.783224 + 4900 20238.761 312.44314 0 3685.57 -0.89650269 + 4950 20973.64 190.4195 0 3686.0262 2.3977528 + 5000 20982.662 188.75492 0 3685.8652 -10.898981 + 5050 20287.196 304.79028 0 3685.9895 7.9988821 + 5100 20161.046 325.98224 0 3686.1566 11.304549 + 5150 20768.1 224.94586 0 3686.2959 -11.679983 + 5200 20550.091 261.40569 0 3686.4209 -3.8503144 + 5250 20274.307 307.08369 0 3686.1349 3.2350203 + 5300 21107.734 168.31547 0 3686.2711 -2.7299125 + 5350 21575.088 90.511714 0 3686.3597 -23.416041 + 5400 19335.208 463.98466 0 3686.5193 1.1686111 + 5450 20334.202 297.13584 0 3686.1696 7.9612042 + 5500 18596.894 586.39323 0 3685.8756 19.42362 + 5550 16402.199 953.72484 0 3687.4247 -7.6804149 + 5600 19716.462 400.17421 0 3686.2512 0.73274328 + 5650 19794.552 387.60203 0 3686.694 7.4829917 + 5700 21404.995 119.38491 0 3686.884 1.1256427 + 5750 21737.498 64.038982 0 3686.9553 0.66497166 + 5800 21196.338 153.70183 0 3686.4248 -4.0562788 + 5850 18817.877 550.28735 0 3686.6001 15.517346 + 5900 20855.92 210.47881 0 3686.4654 -6.7252193 + 5950 18187.477 655.72108 0 3686.9673 -5.840425 + 6000 21574.226 91.415225 0 3687.1196 -4.1947877 + 6050 20647.597 245.36705 0 3686.6333 -4.2710188 + 6100 20195.663 320.68953 0 3686.6333 1.9183471 + 6150 19569.943 425.30544 0 3686.9627 -2.0191803 + 6200 21009.348 185.15969 0 3686.7176 -1.5383241 + 6250 21311.107 135.08699 0 3686.9382 -8.4198399 + 6300 18617.034 583.66046 0 3686.4994 11.716969 + 6350 19818.978 382.62883 0 3685.7919 4.9679172 + 6400 21403.509 119.46416 0 3686.7156 -1.3369474 + 6450 16394.437 955.35248 0 3687.7587 22.900909 + 6500 15570.429 1095.0835 0 3690.155 -24.50813 + 6550 20905.847 202.70205 0 3687.0099 -5.4533991 + 6600 20419.664 282.65592 0 3685.9333 -1.0348411 + 6650 16008.949 1023.4924 0 3691.6506 48.451181 + 6700 18929.104 531.79459 0 3686.6452 8.487112 + 6750 20317.67 301.1228 0 3687.4011 -9.6972866 + 6800 21238.238 147.54216 0 3687.2486 -4.457873 + 6850 19469.334 441.11845 0 3686.0075 29.322933 + 6900 20880.087 207.70983 0 3687.7244 -4.1197403 + 6950 20864.561 210.00891 0 3687.4358 -9.4014401 + 7000 21701.899 70.744638 0 3687.7278 2.6762921 + 7050 18936.455 531.70563 0 3687.7815 29.134314 + 7100 21418.983 118.08942 0 3687.9199 0.64845095 + 7150 21271.75 142.65664 0 3687.9482 -6.1860835 + 7200 21584.017 90.531714 0 3687.8679 -15.915843 + 7250 20478.212 274.65055 0 3687.6858 3.5293379 + 7300 20787.975 223.07914 0 3687.7416 8.3746157 + 7350 21169.849 159.84727 0 3688.1554 4.806229 + 7400 18050.739 679.46766 0 3687.9242 0.1356599 + 7450 21759.344 61.894907 0 3688.4523 -6.0686382 + 7500 20115.323 334.36139 0 3686.9153 -3.9834726 + 7550 21513.687 103.04204 0 3688.6565 -3.6546291 + 7600 20396.612 289.44922 0 3688.8845 8.3149013 + 7650 19954.93 363.06299 0 3688.8846 6.7857536 + 7700 20579.453 259.44475 0 3689.3535 -13.300779 + 7750 21435.784 117.44734 0 3690.078 -3.5454036 + 7800 19676.963 410.82634 0 3690.3202 16.17995 + 7850 22001.763 23.427845 0 3690.3883 -3.2253193 + 7900 21367.244 128.97238 0 3690.1797 -10.139451 + 7950 21835.619 51.102569 0 3690.3723 -6.9113133 + 8000 21081.866 176.87472 0 3690.519 -3.400648 + 8050 17587.847 759.00567 0 3690.3134 42.149831 + 8100 20622.874 253.16935 0 3690.3149 -1.0529121 + 8150 18826.468 552.8081 0 3690.5528 -26.78369 + 8200 19639.531 417.23576 0 3690.491 11.18475 + 8250 18736.82 568.57113 0 3691.3744 6.4120512 + 8300 21628.735 86.117146 0 3690.9062 -15.136564 + 8350 21300.133 140.75663 0 3690.7788 -1.3028295 + 8400 20100.75 340.28553 0 3690.4105 2.3621868 + 8450 20330.628 301.64835 0 3690.0863 -6.9035421 + 8500 21379.743 126.87873 0 3690.1693 -0.67103323 + 8550 21693.455 74.592469 0 3690.1683 -6.6175553 + 8600 20824.252 219.41263 0 3690.1212 1.7682173 + 8650 20289.679 308.59538 0 3690.2085 11.354028 + 8700 21803.688 56.071063 0 3690.0191 -2.6145414 + 8750 21111.316 171.22439 0 3689.777 6.7898851 + 8800 20775.535 227.17109 0 3689.7603 9.4162984 + 8850 19043.442 515.72721 0 3689.6343 5.3736614 + 8900 21157.163 163.34868 0 3689.5426 1.4354174 + 8950 20978.891 192.95509 0 3689.437 0.96560879 + 9000 21292.787 140.85118 0 3689.6489 -8.9387525 + 9050 20239.076 316.1505 0 3689.3299 8.0442974 + 9100 19869.892 377.60414 0 3689.2529 -7.7929877 + 9150 21454.531 113.72022 0 3689.4753 -13.322839 + 9200 17967.414 695.13611 0 3689.705 5.5120587 + 9250 20511.881 271.10991 0 3689.7567 7.4880289 + 9300 19920.611 369.49427 0 3689.5961 20.373053 + 9350 20461.102 279.43877 0 3689.6224 10.339057 + 9400 20099.827 339.51057 0 3689.4817 6.7892922 + 9450 19918.317 369.41224 0 3689.1318 10.326641 + 9500 21020.607 186.56179 0 3689.9963 7.3622937 + 9550 21179.796 160.20422 0 3690.1702 -1.0782427 + 9600 21518.982 104.08914 0 3690.5861 -5.3790399 + 9650 21206.19 156.4724 0 3690.8374 1.6109043 + 9700 21452.317 115.4785 0 3690.8646 -6.2719599 + 9750 19577.709 427.73595 0 3690.6875 -5.943044 + 9800 15600.07 1090.9222 0 3690.9338 12.384319 + 9850 18256.931 647.85044 0 3690.6723 3.3325276 + 9900 20351.693 298.44268 0 3690.3914 1.2947227 + 9950 21085.505 176.1557 0 3690.4065 -6.3748251 + 10000 18801.541 557.05356 0 3690.6438 -8.7522263 +Loop time of 3.61445 on 4 procs for 10000 steps with 81 atoms + +Pair time (%) = 0.0403561 (1.11652) +Neigh time (%) = 0.0269939 (0.746835) +Comm time (%) = 0.19838 (5.48855) +Outpt time (%) = 0.00494462 (0.136802) +Other time (%) = 3.34377 (92.5113) + +Nlocal: 20.25 ave 79 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 1 +Nghost: 46.25 ave 68 max 12 min +Histogram: 1 0 0 0 0 1 0 0 0 2 +Neighs: 181.5 ave 722 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 726 +Ave neighs/atom = 8.96296 +Neighbor list builds = 990 +Dangerous builds = 920 diff --git a/examples/rigid/log.rigid.poems2.18Feb13.linux.1 b/examples/rigid/log.rigid.poems2.18Feb13.linux.1 new file mode 100644 index 000000000..fa3342eed --- /dev/null +++ b/examples/rigid/log.rigid.poems2.18Feb13.linux.1 @@ -0,0 +1,314 @@ +LAMMPS (18 Feb 2013) +# Simple rigid body system + +units lj +atom_style atomic + +pair_style lj/cut 2.5 + +read_data data.rigid + orthogonal box = (-12 -12 -12) to (12 12 12) + 1 by 1 by 1 MPI processor grid + 81 atoms + +velocity all create 100.0 4928459 + +# unconnected bodies + +#group clump1 id <> 1 9 +#group clump2 id <> 10 18 +#group clump3 id <> 19 27 +#group clump4 id <> 28 36 +#group clump5 id <> 37 45 +#group clump6 id <> 46 54 +#group clump7 id <> 55 63 +#group clump8 id <> 64 72 +#group clump9 id <> 73 81 + +#fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9 + +# 1 chain of connected bodies + +#group clump1 id <> 1 9 +#group clump2 id <> 9 18 +#group clump3 id <> 18 27 +#group clump4 id <> 27 36 +#group clump5 id <> 36 45 +#group clump6 id <> 45 54 +#group clump7 id <> 54 63 +#group clump8 id <> 63 72 +#group clump9 id <> 72 81 + +#fix 1 all poems group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9 + +# 2 chains of connected bodies + +group clump1 id <> 1 9 +9 atoms in group clump1 +group clump2 id <> 9 18 +10 atoms in group clump2 +group clump3 id <> 18 27 +10 atoms in group clump3 +group clump4 id <> 27 36 +10 atoms in group clump4 +group clump5 id <> 37 45 +9 atoms in group clump5 +group clump6 id <> 45 54 +10 atoms in group clump6 +group clump7 id <> 54 63 +10 atoms in group clump7 +group clump8 id <> 63 72 +10 atoms in group clump8 +group clump9 id <> 72 81 +10 atoms in group clump9 + +fix 1 all poems group clump1 clump2 clump3 clump4 +1 clusters, 4 bodies, 3 joints, 36 atoms +fix 2 all poems group clump5 clump6 clump7 clump8 clump9 +1 clusters, 5 bodies, 4 joints, 45 atoms + +neigh_modify exclude group clump1 clump1 +neigh_modify exclude group clump2 clump2 +neigh_modify exclude group clump3 clump3 +neigh_modify exclude group clump4 clump4 +neigh_modify exclude group clump5 clump5 +neigh_modify exclude group clump6 clump6 +neigh_modify exclude group clump7 clump7 +neigh_modify exclude group clump8 clump8 +neigh_modify exclude group clump9 clump9 + +thermo 100 + +#dump 1 all atom 50 dump.rigid.poems2 + +#dump 1 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 1 pad 5 + +timestep 0.0001 +thermo 50 +run 10000 +WARNING: More than one fix poems (fix_poems.cpp:332) +WARNING: More than one fix poems (fix_poems.cpp:332) +WARNING: One or more atoms are time integrated more than once (modify.cpp:220) +Memory usage per processor = 2.29003 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 196.00047 3632.2347 0 3668.5311 -2.7403788 + 50 12167.633 1505.5478 0 3758.8133 35.125973 + 100 17556.978 512.66277 0 3763.9549 11.137534 + 150 19579.586 138.04942 0 3763.8987 -29.953971 + 200 19757.51 105.30542 0 3764.1036 -0.030645317 + 250 18218.374 390.10747 0 3763.8804 13.711001 + 300 19383.039 174.40688 0 3763.8586 5.7240693 + 350 20125.986 36.972611 0 3764.0071 1.9559205 + 400 18888.816 266.10975 0 3764.0386 9.6362168 + 450 19307.656 188.2511 0 3763.743 1.9326206 + 500 16331.197 738.56392 0 3762.8597 9.1715579 + 550 19318.722 186.16172 0 3763.7027 3.0115336 + 600 19455.268 161.20621 0 3764.0336 0.55208034 + 650 18487.011 340.03216 0 3763.5528 -8.0359122 + 700 17321.201 556.32471 0 3763.9545 -13.631751 + 750 18979.187 249.04389 0 3763.7082 -2.6072455 + 800 19342.456 181.85552 0 3763.7918 8.1918726 + 850 19070.641 232.19342 0 3763.7936 7.3148472 + 900 19478.873 156.65987 0 3763.8586 2.4284987 + 950 19912.415 76.437437 0 3763.9216 -1.4667227 + 1000 16003.749 802.39753 0 3766.0548 46.642188 + 1050 19859.583 86.64176 0 3764.3424 -2.1961943 + 1100 19229.575 203.61488 0 3764.6473 -10.632365 + 1150 18821.6 279.15861 0 3764.64 -0.89495035 + 1200 19392.695 173.59744 0 3764.8373 1.8508753 + 1250 16459.624 717.32104 0 3765.3995 33.478127 + 1300 19343.863 182.59043 0 3764.7874 0.75890736 + 1350 20019.643 57.503573 0 3764.8448 0.31444672 + 1400 18549.582 329.31436 0 3764.4221 10.738303 + 1450 15163.926 957.47584 0 3765.6103 -17.923459 + 1500 19223.688 204.15169 0 3764.0939 -1.613454 + 1550 18147.996 404.12676 0 3764.8668 8.4194769 + 1600 18615.043 317.42464 0 3764.6548 -2.328898 + 1650 20120.654 38.887941 0 3764.935 -8.7620212 + 1700 19450.906 162.98296 0 3765.0025 2.3254683 + 1750 19374.633 177.37942 0 3765.2744 8.9328782 + 1800 19424.403 167.93976 0 3765.0514 0.081237835 + 1850 17936.373 442.81943 0 3764.3699 6.6007243 + 1900 19982.597 64.405942 0 3764.8868 -2.953039 + 1950 16216.047 761.87633 0 3764.848 13.993767 + 2000 18584.36 322.1319 0 3763.68 7.1655723 + 2050 20107.967 41.025515 0 3764.723 -0.31095875 + 2100 20002.359 60.588285 0 3764.7288 -6.7919218 + 2150 16949.463 626.65155 0 3765.4411 3.5099746 + 2200 20010.951 58.808709 0 3764.5403 -10.862337 + 2250 18982.724 247.0099 0 3762.3292 -0.53785372 + 2300 18401.404 354.86011 0 3762.5276 1.0917872 + 2350 19390.477 172.95029 0 3763.7793 -3.3527625 + 2400 16082.495 786.07427 0 3764.3141 -16.195237 + 2450 18871.033 268.63511 0 3763.2709 11.187102 + 2500 19687.13 117.79738 0 3763.5622 4.3929264 + 2550 18873.431 268.30382 0 3763.3836 -5.6531376 + 2600 17014.989 612.51599 0 3763.44 6.3265978 + 2650 18779.234 286.24534 0 3763.8812 2.3814839 + 2700 19733.494 108.84054 0 3763.1912 -0.28455721 + 2750 19487.299 154.68388 0 3763.4429 -1.5938513 + 2800 18419.252 351.12627 0 3762.0988 20.847774 + 2850 18788.886 283.58089 0 3763.0043 3.0280372 + 2900 20110.801 39.005938 0 3763.2284 0.0030136934 + 2950 15582.268 877.76573 0 3763.3708 16.827059 + 3000 17927.524 442.93443 0 3762.8463 4.0702273 + 3050 19054.272 234.78929 0 3763.3582 7.6784952 + 3100 19318.656 185.86832 0 3763.3972 3.4909968 + 3150 19336.244 182.13325 0 3762.9192 -19.24283 + 3200 18983.457 247.36835 0 3762.8233 -5.7526831 + 3250 19674.232 119.66794 0 3763.0442 1.9423166 + 3300 16157.209 769.95841 0 3762.0342 2.80189 + 3350 19030.029 239.07461 0 3763.1541 7.0444034 + 3400 15352.517 920.23705 0 3763.2957 26.469475 + 3450 19113.998 223.38478 0 3763.0139 5.4622379 + 3500 15355.047 921.10005 0 3764.6272 12.744088 + 3550 18453.302 345.84221 0 3763.1203 4.3303151 + 3600 15805.132 835.73363 0 3762.6098 -19.192108 + 3650 19366.655 176.75046 0 3763.168 3.6029674 + 3700 17926.815 443.58998 0 3763.3705 6.3106911 + 3750 18145.089 402.96409 0 3763.1657 -1.4495144 + 3800 17128.054 590.66146 0 3762.5233 1.3740587 + 3850 19650.661 123.98432 0 3762.9956 -3.6403709 + 3900 13651.635 1236.4269 0 3764.5075 1.8197344 + 3950 19607.542 131.80571 0 3762.8321 -5.2300693 + 4000 15976.222 803.9711 0 3762.5308 5.8844711 + 4050 17251.262 568.38221 0 3763.0604 -27.565001 + 4100 18718.869 296.1222 0 3762.5795 0.24957933 + 4150 18981.941 247.56533 0 3762.7396 8.9334676 + 4200 18058.249 418.65815 0 3762.7784 -9.7406053 + 4250 17840.27 458.9852 0 3762.7389 -1.2566229 + 4300 16801.487 651.25038 0 3762.6368 20.311604 + 4350 19284.648 191.5548 0 3762.786 3.8849247 + 4400 18089.637 412.4593 0 3762.392 -0.16156227 + 4450 18109.553 409.19646 0 3762.8174 -6.6744782 + 4500 18559.157 325.84529 0 3762.7262 -3.7834397 + 4550 19417.817 167.1903 0 3763.0824 -1.9438809 + 4600 19940.102 70.544215 0 3763.1558 -6.5714777 + 4650 17531.219 516.03395 0 3762.5561 16.825376 + 4700 18330.28 368.15762 0 3762.6539 -5.8154827 + 4750 18059.26 418.88115 0 3763.1886 6.9154907 + 4800 18230.172 387.09769 0 3763.0554 -5.8764301 + 4850 15352.316 920.35111 0 3763.3726 -14.150721 + 4900 17901.178 447.18401 0 3762.217 12.995669 + 4950 17096.795 596.75363 0 3762.8268 6.9584988 + 5000 18233.348 386.97511 0 3763.521 -8.6953829 + 5050 19238.643 200.76564 0 3763.4773 -0.95923788 + 5100 18851.592 272.21836 0 3763.2539 6.6015785 + 5150 17618.203 500.9924 0 3763.6226 6.4089848 + 5200 19510.809 150.29265 0 3763.4053 -1.138488 + 5250 17991.038 431.73878 0 3763.4124 0.9206177 + 5300 16496.992 709.42568 0 3764.4241 8.328767 + 5350 16683.15 674.66196 0 3764.1342 -12.119189 + 5400 19197.624 208.27759 0 3763.3932 1.8895925 + 5450 16776.936 656.25236 0 3763.0923 8.3324322 + 5500 18314.437 372.39317 0 3763.9556 0.87158511 + 5550 18678.675 304.31808 0 3763.3319 8.1494425 + 5600 18772.959 286.93218 0 3763.406 -1.3023432 + 5650 15494.947 894.36223 0 3763.7968 -10.336527 + 5700 18507.481 336.45923 0 3763.7704 -3.8746687 + 5750 17082.667 600.40729 0 3763.8641 42.148906 + 5800 19845.873 88.449333 0 3763.611 1.7380604 + 5850 17992.679 431.95872 0 3763.9363 -12.928704 + 5900 19680.707 119.00911 0 3763.5844 -0.79613571 + 5950 19914.393 75.816066 0 3763.6667 5.5342994 + 6000 19142.271 218.80112 0 3763.6661 7.4018805 + 6050 17025.724 611.14107 0 3764.053 -6.1043602 + 6100 18966.612 250.76138 0 3763.0969 1.1322144 + 6150 17451.81 531.32734 0 3763.144 -6.5894955 + 6200 16334.478 739.3296 0 3764.233 -27.518822 + 6250 18790.228 283.56338 0 3763.2353 -7.8911412 + 6300 18163.654 399.45237 0 3763.092 -0.20584174 + 6350 18674.03 305.36153 0 3763.5151 -10.44952 + 6400 19677.482 119.8165 0 3763.7947 4.767842 + 6450 19606.353 133.20697 0 3764.0132 3.1402747 + 6500 18685.174 303.25291 0 3763.4703 1.219211 + 6550 18842.997 274.29542 0 3763.7394 -3.0675196 + 6600 18984.844 247.94633 0 3763.6582 3.2871433 + 6650 19270.874 194.75275 0 3763.4332 2.0520948 + 6700 16730.98 665.42234 0 3763.752 24.63305 + 6750 18240.959 385.54575 0 3763.5012 9.3542656 + 6800 19212.072 205.42671 0 3763.2178 -4.7707967 + 6850 19428.264 165.41827 0 3763.2449 -5.9896144 + 6900 16510.385 705.90782 0 3763.3866 -4.5120114 + 6950 18469.724 342.72852 0 3763.0477 1.5930349 + 7000 19023.531 240.06714 0 3762.9432 0.97630625 + 7050 19981.38 63.051871 0 3763.3075 1.1975773 + 7100 18884.497 266.0407 0 3763.1698 5.014732 + 7150 20007.363 58.305336 0 3763.3725 -3.8475432 + 7200 19060.008 233.74726 0 3763.3784 -7.355987 + 7250 19587.118 136.14609 0 3763.3902 -0.071525055 + 7300 18255.08 382.9175 0 3763.4878 8.3070642 + 7350 19840.127 89.391828 0 3763.4894 3.0925365 + 7400 19081.218 229.96717 0 3763.5261 -0.088491483 + 7450 19495.919 153.12566 0 3763.481 7.3486168 + 7500 18103.878 410.89471 0 3763.4647 8.253657 + 7550 18818.034 278.46924 0 3763.2904 -6.6529064 + 7600 16900.909 634.03412 0 3763.8321 24.447016 + 7650 19309.193 187.4356 0 3763.2121 5.0831969 + 7700 17040.81 608.00812 0 3763.7136 -4.5789647 + 7750 19420.333 167.12363 0 3763.4815 4.3678178 + 7800 19164.248 214.10676 0 3763.0416 0.12405627 + 7850 19137.03 219.31269 0 3763.2071 -6.7131335 + 7900 19606.78 132.67382 0 3763.5591 -4.5096484 + 7950 18593.444 319.64585 0 3762.8763 -4.9001288 + 8000 19288.423 191.51728 0 3763.4475 3.8370068 + 8050 19132.57 220.46289 0 3763.5314 -1.3284232 + 8100 17510.857 520.52922 0 3763.2806 -4.6183989 + 8150 18356.887 364.17504 0 3763.5986 4.3938444 + 8200 19553.346 142.51623 0 3763.5063 0.93248057 + 8250 17919.922 444.70362 0 3763.2076 7.3984984 + 8300 17268.822 564.38824 0 3762.3182 24.155843 + 8350 19389.272 172.63516 0 3763.241 5.9225389 + 8400 17896.652 449.19012 0 3763.3849 0.63394353 + 8450 18315.977 371.4271 0 3763.2746 -33.234548 + 8500 16047.998 796.54623 0 3768.3978 51.901492 + 8550 19188.248 210.03454 0 3763.4138 -1.5401941 + 8600 17951.392 433.85317 0 3758.185 26.657038 + 8650 18678.909 304.65925 0 3763.7164 -0.5735548 + 8700 18473.965 342.61835 0 3763.7231 -0.39588258 + 8750 17278.537 562.78121 0 3762.5102 16.884408 + 8800 19997.623 60.585822 0 3763.8494 -2.7220886 + 8850 17720.683 482.98842 0 3764.5963 13.298184 + 8900 19450.503 162.05753 0 3764.0025 -5.0266355 + 8950 20065.748 48.178324 0 3764.0575 -3.298456 + 9000 18411.075 354.70332 0 3764.1617 2.5439463 + 9050 19835.128 90.878715 0 3764.0505 -2.4322016 + 9100 19486.363 155.54042 0 3764.1261 -5.332552 + 9150 19203.984 207.95102 0 3764.2443 3.1640673 + 9200 18048.222 421.26909 0 3763.5324 23.881772 + 9250 19682.985 119.25528 0 3764.2524 1.533906 + 9300 19857.159 86.947891 0 3764.1996 -4.5024234 + 9350 20060.359 49.452616 0 3764.3338 -1.493574 + 9400 19561.395 141.85818 0 3764.3387 -3.1573118 + 9450 19134.008 221.07861 0 3764.4133 -0.60832086 + 9500 18369.624 362.74228 0 3764.5244 -0.37049085 + 9550 18146.354 404.01981 0 3764.4558 10.150467 + 9600 15002.89 991.64237 0 3769.9553 51.550272 + 9650 18607.005 318.66284 0 3764.4045 3.3985276 + 9700 18489.496 340.51647 0 3764.4972 2.941698 + 9750 19635.157 128.29122 0 3764.4315 -14.101437 + 9800 18284.554 378.61 0 3764.6385 -7.2125841 + 9850 17756.297 476.00442 0 3764.2076 -4.4238573 + 9900 18996.512 246.68301 0 3764.5557 -5.0986512 + 9950 19432.438 165.78467 0 3764.3843 -3.7163888 + 10000 19336.629 183.60921 0 3764.4664 -0.93973872 +Loop time of 3.66627 on 1 procs for 10000 steps with 81 atoms + +Pair time (%) = 0.114009 (3.10966) +Neigh time (%) = 0.0713215 (1.94534) +Comm time (%) = 0.0131958 (0.359923) +Outpt time (%) = 0.00205278 (0.055991) +Other time (%) = 3.4657 (94.5291) + +Nlocal: 81 ave 81 max 81 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 69 ave 69 max 69 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 636 ave 636 max 636 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 636 +Ave neighs/atom = 7.85185 +Neighbor list builds = 991 +Dangerous builds = 933 diff --git a/examples/rigid/log.rigid.poems2.18Feb13.linux.4 b/examples/rigid/log.rigid.poems2.18Feb13.linux.4 new file mode 100644 index 000000000..9968b7360 --- /dev/null +++ b/examples/rigid/log.rigid.poems2.18Feb13.linux.4 @@ -0,0 +1,314 @@ +LAMMPS (18 Feb 2013) +# Simple rigid body system + +units lj +atom_style atomic + +pair_style lj/cut 2.5 + +read_data data.rigid + orthogonal box = (-12 -12 -12) to (12 12 12) + 1 by 2 by 2 MPI processor grid + 81 atoms + +velocity all create 100.0 4928459 + +# unconnected bodies + +#group clump1 id <> 1 9 +#group clump2 id <> 10 18 +#group clump3 id <> 19 27 +#group clump4 id <> 28 36 +#group clump5 id <> 37 45 +#group clump6 id <> 46 54 +#group clump7 id <> 55 63 +#group clump8 id <> 64 72 +#group clump9 id <> 73 81 + +#fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9 + +# 1 chain of connected bodies + +#group clump1 id <> 1 9 +#group clump2 id <> 9 18 +#group clump3 id <> 18 27 +#group clump4 id <> 27 36 +#group clump5 id <> 36 45 +#group clump6 id <> 45 54 +#group clump7 id <> 54 63 +#group clump8 id <> 63 72 +#group clump9 id <> 72 81 + +#fix 1 all poems group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9 + +# 2 chains of connected bodies + +group clump1 id <> 1 9 +9 atoms in group clump1 +group clump2 id <> 9 18 +10 atoms in group clump2 +group clump3 id <> 18 27 +10 atoms in group clump3 +group clump4 id <> 27 36 +10 atoms in group clump4 +group clump5 id <> 37 45 +9 atoms in group clump5 +group clump6 id <> 45 54 +10 atoms in group clump6 +group clump7 id <> 54 63 +10 atoms in group clump7 +group clump8 id <> 63 72 +10 atoms in group clump8 +group clump9 id <> 72 81 +10 atoms in group clump9 + +fix 1 all poems group clump1 clump2 clump3 clump4 +1 clusters, 4 bodies, 3 joints, 36 atoms +fix 2 all poems group clump5 clump6 clump7 clump8 clump9 +1 clusters, 5 bodies, 4 joints, 45 atoms + +neigh_modify exclude group clump1 clump1 +neigh_modify exclude group clump2 clump2 +neigh_modify exclude group clump3 clump3 +neigh_modify exclude group clump4 clump4 +neigh_modify exclude group clump5 clump5 +neigh_modify exclude group clump6 clump6 +neigh_modify exclude group clump7 clump7 +neigh_modify exclude group clump8 clump8 +neigh_modify exclude group clump9 clump9 + +thermo 100 + +#dump 1 all atom 50 dump.rigid.poems2 + +#dump 1 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 1 pad 5 + +timestep 0.0001 +thermo 50 +run 10000 +WARNING: More than one fix poems (fix_poems.cpp:332) +WARNING: More than one fix poems (fix_poems.cpp:332) +WARNING: One or more atoms are time integrated more than once (modify.cpp:220) +Memory usage per processor = 2.24916 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 196.00047 3632.2347 0 3668.5311 -2.7403788 + 50 12167.633 1505.5478 0 3758.8133 35.125973 + 100 17556.978 512.66277 0 3763.9549 11.137534 + 150 19579.586 138.04942 0 3763.8987 -29.953971 + 200 19757.51 105.30542 0 3764.1036 -0.030645317 + 250 18218.374 390.10747 0 3763.8804 13.711001 + 300 19383.039 174.40688 0 3763.8586 5.7240693 + 350 20125.986 36.972611 0 3764.0071 1.9559205 + 400 18888.816 266.10975 0 3764.0386 9.6362168 + 450 19307.656 188.2511 0 3763.743 1.9326206 + 500 16331.197 738.56392 0 3762.8597 9.1715579 + 550 19318.722 186.16172 0 3763.7027 3.0115336 + 600 19455.268 161.20621 0 3764.0336 0.55208034 + 650 18487.011 340.03216 0 3763.5528 -8.0359122 + 700 17321.201 556.32471 0 3763.9545 -13.631751 + 750 18979.187 249.04389 0 3763.7082 -2.6072455 + 800 19342.456 181.85552 0 3763.7918 8.1918726 + 850 19070.641 232.19342 0 3763.7936 7.3148472 + 900 19478.873 156.65987 0 3763.8586 2.4284987 + 950 19912.415 76.437437 0 3763.9216 -1.4667227 + 1000 16003.749 802.39753 0 3766.0548 46.642188 + 1050 19859.583 86.64176 0 3764.3424 -2.1961943 + 1100 19229.575 203.61488 0 3764.6473 -10.632365 + 1150 18821.6 279.15861 0 3764.64 -0.89495035 + 1200 19392.695 173.59744 0 3764.8373 1.8508753 + 1250 16459.624 717.32104 0 3765.3995 33.478127 + 1300 19343.863 182.59043 0 3764.7874 0.75890736 + 1350 20019.643 57.503573 0 3764.8448 0.31444671 + 1400 18549.582 329.31436 0 3764.4221 10.738303 + 1450 15163.926 957.47586 0 3765.6103 -17.92346 + 1500 19223.687 204.15182 0 3764.0939 -1.613452 + 1550 18147.996 404.12678 0 3764.8668 8.4194792 + 1600 18615.043 317.42471 0 3764.6548 -2.3288881 + 1650 20120.654 38.887882 0 3764.935 -8.7620352 + 1700 19450.908 162.98242 0 3765.0025 2.3254787 + 1750 19374.63 177.37994 0 3765.2744 8.9328764 + 1800 19424.404 167.93955 0 3765.0514 0.081221207 + 1850 17936.104 442.8692 0 3764.3699 6.6014634 + 1900 19982.594 64.406495 0 3764.8868 -2.9529141 + 1950 16215.626 761.95548 0 3764.8491 13.995806 + 2000 18584.494 322.10724 0 3763.6801 7.1652003 + 2050 20107.964 41.026031 0 3764.723 -0.31084595 + 2100 20002.303 60.598606 0 3764.7288 -6.7920431 + 2150 16950.12 626.52975 0 3765.4408 3.5077027 + 2200 20010.956 58.807784 0 3764.5404 -10.861982 + 2250 18982.743 247.00649 0 3762.3293 -0.53838506 + 2300 18401.159 354.90522 0 3762.5273 1.0923853 + 2350 19390.592 172.92882 0 3763.7792 -3.3521232 + 2400 16078.693 786.77936 0 3764.3151 -16.207246 + 2450 18869.645 268.89132 0 3763.27 11.210758 + 2500 19689.703 117.31993 0 3763.5612 4.3700595 + 2550 18867.605 269.38371 0 3763.3847 -5.673697 + 2600 17024.852 610.68855 0 3763.4389 6.2927269 + 2650 18723.802 296.52976 0 3763.9005 2.4475504 + 2700 19752.355 105.40597 0 3763.2494 -0.38635488 + 2750 19524.414 147.78984 0 3763.4221 -1.5733395 + 2800 17840.968 459.3254 0 3763.2085 29.661669 + 2850 18887.52 265.43414 0 3763.1231 3.7534553 + 2900 20160.325 29.79531 0 3763.1888 2.8076367 + 2950 17931.673 442.25832 0 3762.9386 4.1038365 + 3000 19003.992 243.57426 0 3762.832 3.5213285 + 3050 18907.933 261.70341 0 3763.1725 6.1845639 + 3100 19086.668 229.05632 0 3763.6245 -1.7059047 + 3150 19524.328 148.10446 0 3763.7208 -13.257029 + 3200 19888.015 80.720451 0 3763.6863 -5.9850932 + 3250 18329.653 367.80596 0 3762.1862 2.5356842 + 3300 17774.857 472.07926 0 3763.7194 26.05786 + 3350 18586.91 322.11111 0 3764.1316 5.7227572 + 3400 18142.722 404.27409 0 3764.0373 22.972948 + 3450 19641.028 126.721 0 3763.9484 4.4124099 + 3500 19716.345 112.83226 0 3764.0073 3.0970704 + 3550 19750.966 106.4596 0 3764.0458 -1.2020093 + 3600 19385.115 174.22116 0 3764.0572 -0.30312978 + 3650 19806.188 96.296016 0 3764.1086 1.3884533 + 3700 19632.503 128.4744 0 3764.1231 5.4783086 + 3750 19984.029 63.34637 0 3764.0924 -7.6169503 + 3800 19391.726 173.11834 0 3764.1788 -5.5199774 + 3850 19701.864 115.6328 0 3764.1262 -4.613059 + 3900 19071.277 232.53842 0 3764.2563 0.60414949 + 3950 19543.806 144.70463 0 3763.9279 3.9673805 + 4000 17072.153 601.63639 0 3763.1462 14.038181 + 4050 19472.634 157.9704 0 3764.0138 0.075484598 + 4100 19458.162 160.55562 0 3763.919 1.7856979 + 4150 19028.89 239.83121 0 3763.6997 11.420854 + 4200 20109.582 39.912078 0 3763.9088 -2.4825779 + 4250 19501.856 151.85318 0 3763.308 4.4374703 + 4300 19953.632 68.83941 0 3763.9565 -1.9144758 + 4350 19109.358 225.03756 0 3763.8075 0.43487388 + 4400 19762.511 104.29295 0 3764.0171 2.7984598 + 4450 19722.718 111.70804 0 3764.0632 2.2845927 + 4500 19915.846 75.911584 0 3764.0312 4.1625614 + 4550 19884.847 81.607953 0 3763.987 2.0252211 + 4600 18612.632 317.21746 0 3764.0011 5.1726513 + 4650 19078.336 230.90268 0 3763.9279 5.205472 + 4700 19715.75 112.95427 0 3764.019 4.3237781 + 4750 19742.684 107.93515 0 3763.9878 2.1485577 + 4800 19197.053 208.91261 0 3763.9225 -2.943785 + 4850 19760.387 104.71117 0 3764.0421 -4.0934577 + 4900 17998.47 431.02848 0 3764.0784 13.811824 + 4950 19604.398 133.53703 0 3763.9811 -5.5636088 + 5000 19232.029 202.51843 0 3764.0053 -1.8269075 + 5050 19715.235 112.97181 0 3763.9412 1.7390053 + 5100 19398.744 171.53062 0 3763.8906 3.3491974 + 5150 19314.84 187.15985 0 3763.982 2.8628327 + 5200 19694.326 116.88381 0 3763.9813 0.87055141 + 5250 19863.902 85.505146 0 3764.0056 -0.59127781 + 5300 18854.279 272.69199 0 3764.2251 0.97585642 + 5350 20102.125 41.375281 0 3763.9911 3.4442258 + 5400 18613.294 317.12781 0 3764.0342 9.5393349 + 5450 19559.083 141.5345 0 3763.5869 3.6962703 + 5500 17569.068 510.18672 0 3763.7179 13.24936 + 5550 19270.914 194.90196 0 3763.5898 3.8986118 + 5600 19498.122 153.15583 0 3763.9191 -3.4776966 + 5650 19777.463 101.36242 0 3763.8555 -11.848632 + 5700 19084.468 229.69625 0 3763.8569 1.2585904 + 5750 18724.734 296.2904 0 3763.8337 2.6582121 + 5800 19386.427 173.81408 0 3763.8932 4.2211994 + 5850 19803.648 96.837994 0 3764.1802 1.3140639 + 5900 19673.781 120.82275 0 3764.1155 -2.5154465 + 5950 19736.953 109.09143 0 3764.0827 -2.2181212 + 6000 19790.274 99.158109 0 3764.0237 -3.68098 + 6050 19545.34 144.53706 0 3764.0444 0.39182955 + 6100 17986.935 433.2002 0 3764.114 10.030916 + 6150 19723.117 111.58597 0 3764.015 2.7481914 + 6200 19196.262 209.2757 0 3764.139 -4.1838898 + 6250 19595.664 135.40327 0 3764.2299 -4.9572417 + 6300 20066.143 48.26479 0 3764.2173 -2.0440702 + 6350 19658.915 123.66551 0 3764.2054 6.3983302 + 6400 16099.375 783.30808 0 3764.6738 10.626182 + 6450 18777.763 287.09552 0 3764.4591 -4.455207 + 6500 16707.737 670.37041 0 3764.3958 13.941367 + 6550 19762.607 104.62762 0 3764.3696 0.16306805 + 6600 19257.046 198.21098 0 3764.3305 -5.4407238 + 6650 19832.195 91.712241 0 3764.3409 -1.9458256 + 6700 19850.998 88.250674 0 3764.3614 5.8183659 + 6750 19413.067 169.26039 0 3764.2728 6.1295075 + 6800 19765.494 103.96165 0 3764.2383 -3.7688435 + 6850 16858.457 642.54223 0 3764.4787 4.5079169 + 6900 19982.921 63.847652 0 3764.3885 -9.1345046 + 6950 19913.352 76.606013 0 3764.2639 -2.5724183 + 7000 19224.043 204.40946 0 3764.4174 8.8267535 + 7050 19611.945 132.75353 0 3764.5952 -1.2121033 + 7100 18439.385 350.13652 0 3764.8375 -10.124288 + 7150 19682.442 120.04202 0 3764.9386 -3.6256683 + 7200 19422.224 168.10408 0 3764.8122 0.82487728 + 7250 18329.588 370.25204 0 3764.6202 11.648525 + 7300 19708.59 114.99145 0 3764.7304 0.046523759 + 7350 19816.323 95.213196 0 3764.9026 -0.47763944 + 7400 17665.439 493.59617 0 3764.9737 -0.91038002 + 7450 19566.729 141.55672 0 3765.0251 -5.4595222 + 7500 19814.753 95.678399 0 3765.077 2.7766353 + 7550 18372.821 362.40112 0 3764.7753 14.250033 + 7600 19501.443 153.75428 0 3765.1326 7.1710143 + 7650 19668.707 122.7639 0 3765.117 -7.9237216 + 7700 19679.165 120.74844 0 3765.0382 -2.2087708 + 7750 19318.592 187.36213 0 3764.8791 5.2470406 + 7800 18421.715 352.99021 0 3764.419 9.1913905 + 7850 18895.708 265.3653 0 3764.5705 5.549395 + 7900 19577.99 139.06024 0 3764.614 -9.4076317 + 7950 19740.609 109.09893 0 3764.7672 -9.8961255 + 8000 18940.832 256.98999 0 3764.5514 3.9687427 + 8050 18969.072 252.07733 0 3764.8685 -4.0865115 + 8100 18105.878 411.85769 0 3764.798 6.9985575 + 8150 17720.026 483.41227 0 3764.8985 -9.9691828 + 8200 19228.141 204.22365 0 3764.9906 4.5129102 + 8250 18208.089 392.95005 0 3764.8183 -1.1095191 + 8300 17975.092 435.94429 0 3764.665 17.753982 + 8350 18763.356 290.24792 0 3764.9434 2.4934075 + 8400 20081.591 46.079041 0 3764.8922 -1.2146918 + 8450 19112.458 225.50295 0 3764.847 -4.35039 + 8500 19307.507 189.3956 0 3764.86 5.0874862 + 8550 19181.088 212.75782 0 3764.8111 0.25341129 + 8600 18801.701 282.9206 0 3764.7171 -11.907333 + 8650 18881.312 268.25685 0 3764.7961 7.0176888 + 8700 15686.277 860.48983 0 3765.356 21.424289 + 8750 18618.866 316.47733 0 3764.4154 -4.6552691 + 8800 18339.56 368.23406 0 3764.4489 2.6401219 + 8850 19445.679 163.71793 0 3764.7697 -2.4895575 + 8900 19121.794 223.5113 0 3764.5842 -5.0630299 + 8950 14402.118 1099.2335 0 3766.2923 -7.4933486 + 9000 19175.071 213.69795 0 3764.637 -5.6657242 + 9050 19412.386 169.60603 0 3764.4924 -12.723782 + 9100 18455.972 346.68851 0 3764.4611 9.1721288 + 9150 19954.848 69.041959 0 3764.3841 -0.91356236 + 9200 19613.768 132.03036 0 3764.2097 4.9013519 + 9250 15254.687 939.82439 0 3764.7665 11.510878 + 9300 19048.696 236.62627 0 3764.1625 0.67464829 + 9350 18952.271 254.3769 0 3764.0568 8.2625973 + 9400 17082.985 600.49483 0 3764.0105 -9.9046787 + 9450 16757.345 660.90075 0 3764.1128 21.116304 + 9500 19841.884 89.284407 0 3763.7073 -0.64193305 + 9550 19304.212 189.00596 0 3763.86 -12.873723 + 9600 16227.696 759.23524 0 3764.3641 11.721944 + 9650 17820.924 463.01451 0 3763.1857 3.9496789 + 9700 19354.393 179.78068 0 3763.9275 -2.6872013 + 9750 13935.985 1183.7739 0 3764.5119 10.647433 + 9800 19587.907 136.31855 0 3763.7087 5.5549859 + 9850 19080.946 230.80379 0 3764.3124 -4.0577518 + 9900 19455.883 161.42232 0 3764.3637 -1.6117009 + 9950 18749.317 292.29982 0 3764.3955 3.9849608 + 10000 18721.798 297.49023 0 3764.4899 1.6710415 +Loop time of 3.82663 on 4 procs for 10000 steps with 81 atoms + +Pair time (%) = 0.0296764 (0.775524) +Neigh time (%) = 0.0208988 (0.546142) +Comm time (%) = 0.175437 (4.58463) +Outpt time (%) = 0.00546265 (0.142754) +Other time (%) = 3.59515 (93.9509) + +Nlocal: 20.25 ave 36 max 0 min +Histogram: 1 0 1 0 0 0 0 0 0 2 +Nghost: 16 ave 33 max 2 min +Histogram: 2 0 0 0 0 0 0 1 0 1 +Neighs: 162.75 ave 371 max 0 min +Histogram: 2 0 0 0 0 0 0 1 0 1 + +Total # of neighbors = 651 +Ave neighs/atom = 8.03704 +Neighbor list builds = 993 +Dangerous builds = 949 diff --git a/examples/shear/log.shear.18Feb13.linux.1 b/examples/shear/log.shear.18Feb13.linux.1 new file mode 100644 index 000000000..fbf2631b8 --- /dev/null +++ b/examples/shear/log.shear.18Feb13.linux.1 @@ -0,0 +1,165 @@ +LAMMPS (18 Feb 2013) +# 3d metal shear simulation + +units metal +boundary s s p + +atom_style atomic +lattice fcc 3.52 +Lattice spacing in x,y,z = 3.52 3.52 3.52 +region box block 0 16.0 0 10.0 0 2.828427 +create_box 3 box +Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606) + 1 by 1 by 1 MPI processor grid + +lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0 +Lattice spacing in x,y,z = 3.52 4.97803 4.97803 +create_atoms 1 box +Created 1912 atoms + +pair_style eam +pair_coeff * * Ni_u3.eam + +neighbor 0.3 bin +neigh_modify delay 5 + +region lower block INF INF INF 0.9 INF INF +region upper block INF INF 6.1 INF INF INF +group lower region lower +264 atoms in group lower +group upper region upper +264 atoms in group upper +group boundary union lower upper +528 atoms in group boundary +group mobile subtract all boundary +1384 atoms in group mobile + +set group lower type 2 + 264 settings made for type +set group upper type 3 + 264 settings made for type + +# void + +#region void cylinder z 8 5 2.5 INF INF +#delete_atoms region void + +# temp controllers + +compute new3d mobile temp +compute new2d mobile temp/partial 0 1 1 + +# equilibrate + +velocity mobile create 300.0 5812775 temp new3d +fix 1 all nve +fix 2 boundary setforce 0.0 0.0 0.0 + +fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0 +fix_modify 3 temp new3d + +thermo 25 +thermo_modify temp new3d +WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:436) + +timestep 0.001 +run 100 +Memory usage per processor = 2.38565 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 300 -8317.4367 0 -8263.8067 -7100.7667 19547.02 + 25 220.34459 -8272.5701 0 -8233.1798 5168.6655 19547.02 + 50 300 -8237.7876 0 -8184.1576 13741.264 19686.493 + 75 292.67269 -8229.8093 0 -8177.4891 14319.387 19744.946 + 100 300 -8245.8191 0 -8192.189 9034.8776 19778.592 +Loop time of 0.242026 on 1 procs for 100 steps with 1912 atoms + +Pair time (%) = 0.226816 (93.7157) +Neigh time (%) = 0.00833321 (3.4431) +Comm time (%) = 0.00187564 (0.774974) +Outpt time (%) = 5.81741e-05 (0.0240363) +Other time (%) = 0.00494266 (2.0422) + +Nlocal: 1912 ave 1912 max 1912 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 2122 ave 2122 max 2122 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 45975 ave 45975 max 45975 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 45975 +Ave neighs/atom = 24.0455 +Neighbor list builds = 4 +Dangerous builds = 0 + +# shear + +velocity upper set 1.0 0 0 +velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes + +unfix 3 +fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0 +fix_modify 3 temp new2d + +#dump 1 all atom 100 dump.shear + +#dump 1 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0 +#dump_modify 1 pad 4 + +thermo 100 +thermo_modify temp new2d +WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:436) + +reset_timestep 0 +run 3000 +Memory usage per processor = 2.38756 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 298.53339 -8245.8191 0 -8210.2533 8056.2702 19786.12 + 100 300 -8260.7953 0 -8225.0549 3176.1215 19817.501 + 200 298.50746 -8257.8441 0 -8222.2815 1695.9804 19934.196 + 300 296.80999 -8250.2343 0 -8214.8739 -338.79329 20058.878 + 400 306.47135 -8245.2265 0 -8208.7151 9.7568356 20142.386 + 500 298.68843 -8240.244 0 -8204.6599 722.21355 20168.894 + 600 302.37622 -8230.4652 0 -8194.4417 4005.8413 20287.297 + 700 300 -8222.0223 0 -8186.2819 6766.8121 20413.543 + 800 303.21952 -8210.998 0 -8174.874 8149.6736 20518.069 + 900 297.74338 -8197.2403 0 -8161.7687 10760.713 20642.656 + 1000 300 -8180.7508 0 -8145.0104 14222.046 20768.465 + 1100 305.89822 -8166.6544 0 -8130.2113 18071.408 20883.281 + 1200 295.27459 -8152.0699 0 -8116.8924 21320.011 21009.09 + 1300 300 -8141.732 0 -8105.9916 22791.087 21123.905 + 1400 300 -8130.0647 0 -8094.3243 23517.708 21254.6 + 1500 300 -8125.4387 0 -8089.6983 21994.275 21364.53 + 1600 300 -8128.9533 0 -8093.2128 18321.801 21494.003 + 1700 300 -8151.4563 0 -8115.7159 11507 21608.819 + 1800 300 -8160.1502 0 -8124.4098 7544.7477 21732.185 + 1900 309.29943 -8153.7122 0 -8116.8639 8406.6165 21866.544 + 2000 307.15092 -8160.675 0 -8124.0826 5891.9485 21985.024 + 2100 308.54207 -8156.5601 0 -8119.802 4915.0348 22103.504 + 2200 300 -8157.4804 0 -8121.74 2411.006 22225.648 + 2300 300 -8162.7297 0 -8126.9893 -128.06955 22342.907 + 2400 300 -8166.1396 0 -8130.3991 -1504.3669 22467.494 + 2500 300 -8169.094 0 -8133.3536 -119.92093 22587.196 + 2600 304.76063 -8162.5898 0 -8126.2822 2245.7194 22722.776 + 2700 308.04872 -8167.1208 0 -8130.4215 77.123843 22842.478 + 2800 300 -8167.1381 0 -8131.3977 -2884.8582 22959.736 + 2900 308.65071 -8164.1796 0 -8127.4086 -7535.1379 23084.324 + 3000 302.42612 -8159.1684 0 -8123.139 -9971.2947 23197.918 +Loop time of 7.48144 on 1 procs for 3000 steps with 1912 atoms + +Pair time (%) = 6.8089 (91.0106) +Neigh time (%) = 0.462794 (6.1859) +Comm time (%) = 0.0602837 (0.805777) +Outpt time (%) = 0.000479221 (0.00640547) +Other time (%) = 0.148982 (1.99135) + +Nlocal: 1912 ave 1912 max 1912 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 2104 ave 2104 max 2104 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 44986 ave 44986 max 44986 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 44986 +Ave neighs/atom = 23.5282 +Neighbor list builds = 221 +Dangerous builds = 0 diff --git a/examples/shear/log.shear.18Feb13.linux.4 b/examples/shear/log.shear.18Feb13.linux.4 new file mode 100644 index 000000000..9267acffe --- /dev/null +++ b/examples/shear/log.shear.18Feb13.linux.4 @@ -0,0 +1,165 @@ +LAMMPS (18 Feb 2013) +# 3d metal shear simulation + +units metal +boundary s s p + +atom_style atomic +lattice fcc 3.52 +Lattice spacing in x,y,z = 3.52 3.52 3.52 +region box block 0 16.0 0 10.0 0 2.828427 +create_box 3 box +Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606) + 2 by 2 by 1 MPI processor grid + +lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0 +Lattice spacing in x,y,z = 3.52 4.97803 4.97803 +create_atoms 1 box +Created 1912 atoms + +pair_style eam +pair_coeff * * Ni_u3.eam + +neighbor 0.3 bin +neigh_modify delay 5 + +region lower block INF INF INF 0.9 INF INF +region upper block INF INF 6.1 INF INF INF +group lower region lower +264 atoms in group lower +group upper region upper +264 atoms in group upper +group boundary union lower upper +528 atoms in group boundary +group mobile subtract all boundary +1384 atoms in group mobile + +set group lower type 2 + 264 settings made for type +set group upper type 3 + 264 settings made for type + +# void + +#region void cylinder z 8 5 2.5 INF INF +#delete_atoms region void + +# temp controllers + +compute new3d mobile temp +compute new2d mobile temp/partial 0 1 1 + +# equilibrate + +velocity mobile create 300.0 5812775 temp new3d +fix 1 all nve +fix 2 boundary setforce 0.0 0.0 0.0 + +fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0 +fix_modify 3 temp new3d + +thermo 25 +thermo_modify temp new3d +WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:436) + +timestep 0.001 +run 100 +Memory usage per processor = 2.28043 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 300 -8317.4367 0 -8263.8067 -7100.7667 19547.02 + 25 219.81848 -8272.1577 0 -8232.8615 5206.8057 19547.02 + 50 300 -8238.3413 0 -8184.7112 13308.809 19688.933 + 75 294.78636 -8232.2217 0 -8179.5237 13192.782 19748.176 + 100 300 -8248.1223 0 -8194.4923 7352.0246 19816.321 +Loop time of 0.0686595 on 4 procs for 100 steps with 1912 atoms + +Pair time (%) = 0.0607531 (88.4846) +Neigh time (%) = 0.00222272 (3.2373) +Comm time (%) = 0.00375742 (5.47253) +Outpt time (%) = 9.59039e-05 (0.13968) +Other time (%) = 0.0018304 (2.66591) + +Nlocal: 478 ave 490 max 466 min +Histogram: 1 0 1 0 0 0 0 1 0 1 +Nghost: 1036.25 ave 1046 max 1027 min +Histogram: 1 1 0 0 0 0 0 1 0 1 +Neighs: 11488 ave 11948 max 11157 min +Histogram: 1 0 1 0 1 0 0 0 0 1 + +Total # of neighbors = 45952 +Ave neighs/atom = 24.0335 +Neighbor list builds = 4 +Dangerous builds = 0 + +# shear + +velocity upper set 1.0 0 0 +velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes + +unfix 3 +fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0 +fix_modify 3 temp new2d + +#dump 1 all atom 100 dump.shear + +#dump 1 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0 +#dump_modify 1 pad 4 + +thermo 100 +thermo_modify temp new2d +WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:436) + +reset_timestep 0 +run 3000 +Memory usage per processor = 2.28043 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 302.4034 -8248.1223 0 -8212.0956 6393.6774 19845.81 + 100 291.62219 -8259.5645 0 -8224.8222 -1305.829 19874.353 + 200 293.37436 -8257.0158 0 -8222.0647 -803.21007 19965.105 + 300 305.94964 -8252.9337 0 -8216.4845 -1338.206 20062.042 + 400 309.97419 -8247.5911 0 -8210.6624 -1064.8166 20094.42 + 500 301.9509 -8239.3761 0 -8203.4033 794.43498 20172.617 + 600 302.22577 -8230.7201 0 -8194.7145 3984.6172 20265.23 + 700 296.33661 -8221.2208 0 -8185.9168 5407.761 20394.703 + 800 291.23709 -8207.8855 0 -8173.1891 10664.616 20510.74 + 900 297.90023 -8196.1342 0 -8160.6439 13966.21 20646.32 + 1000 301.54908 -8182.0178 0 -8146.0928 17938.624 20752.586 + 1100 309.01306 -8164.9485 0 -8128.1343 22821.748 20889.388 + 1200 301.9299 -8153.5108 0 -8117.5405 25613.387 21000.539 + 1300 300 -8143.4144 0 -8107.674 26662.495 21122.684 + 1400 300 -8136.3101 0 -8100.5697 26322.787 21254.6 + 1500 300 -8132.5702 0 -8096.8297 23577.661 21379.187 + 1600 300 -8129.9485 0 -8094.2081 20683.092 21497.667 + 1700 300 -8131.6622 0 -8095.9218 15384.841 21617.369 + 1800 300 -8149.3274 0 -8113.587 9702.6228 21738.292 + 1900 300 -8156.1594 0 -8120.419 9896.6056 21861.658 + 2000 300 -8162.0579 0 -8126.3174 8370.0255 21987.467 + 2100 300 -8164.32 0 -8128.5796 5207.4966 22105.947 + 2200 309.50383 -8171.5055 0 -8134.6328 263.16699 22234.198 + 2300 300 -8173.946 0 -8138.2056 -2861.1575 22346.571 + 2400 300 -8184.1165 0 -8148.3761 -6684.5831 22471.159 + 2500 308.09598 -8186.7631 0 -8150.0582 -8719.8136 22598.189 + 2600 293.95252 -8179.2012 0 -8144.1813 -8299.1668 22720.333 + 2700 300 -8173.1769 0 -8137.4365 -8570.4623 22831.485 + 2800 307.83907 -8172.8218 0 -8136.1475 -10364.571 22959.736 + 2900 299.48361 -8169.4289 0 -8133.75 -8567.3623 23079.438 + 3000 300 -8167.764 0 -8132.0236 -11479.844 23206.468 +Loop time of 2.15885 on 4 procs for 3000 steps with 1912 atoms + +Pair time (%) = 1.82294 (84.4405) +Neigh time (%) = 0.120942 (5.60215) +Comm time (%) = 0.160872 (7.45178) +Outpt time (%) = 0.000615835 (0.0285261) +Other time (%) = 0.0534766 (2.47709) + +Nlocal: 478 ave 510 max 443 min +Histogram: 1 1 0 0 0 0 0 0 0 2 +Nghost: 1018.25 ave 1064 max 972 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 11225.8 ave 12344 max 10134 min +Histogram: 1 0 1 0 0 0 1 0 0 1 + +Total # of neighbors = 44903 +Ave neighs/atom = 23.4848 +Neighbor list builds = 226 +Dangerous builds = 0 diff --git a/examples/shear/log.shear.void.18Feb13.linux.1 b/examples/shear/log.shear.void.18Feb13.linux.1 new file mode 100644 index 000000000..fd914b841 --- /dev/null +++ b/examples/shear/log.shear.void.18Feb13.linux.1 @@ -0,0 +1,166 @@ +LAMMPS (18 Feb 2013) +# 3d metal shear simulation + +units metal +boundary s s p + +atom_style atomic +lattice fcc 3.52 +Lattice spacing in x,y,z = 3.52 3.52 3.52 +region box block 0 16.0 0 10.0 0 2.828427 +create_box 3 box +Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606) + 1 by 1 by 1 MPI processor grid + +lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0 +Lattice spacing in x,y,z = 3.52 4.97803 4.97803 +create_atoms 1 box +Created 1912 atoms + +pair_style eam +pair_coeff * * Ni_u3.eam + +neighbor 0.3 bin +neigh_modify delay 5 + +region lower block INF INF INF 0.9 INF INF +region upper block INF INF 6.1 INF INF INF +group lower region lower +264 atoms in group lower +group upper region upper +264 atoms in group upper +group boundary union lower upper +528 atoms in group boundary +group mobile subtract all boundary +1384 atoms in group mobile + +set group lower type 2 + 264 settings made for type +set group upper type 3 + 264 settings made for type + +# void + +region void cylinder z 8 3.535534 2.5 INF INF +delete_atoms region void +Deleted 204 atoms, new total = 1708 + +# temp controllers + +compute new3d mobile temp +compute new2d mobile temp/partial 0 1 1 + +# equilibrate + +velocity mobile create 300.0 5812775 temp new3d +fix 1 all nve +fix 2 boundary setforce 0.0 0.0 0.0 + +fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0 +fix_modify 3 temp new3d + +thermo 25 +thermo_modify temp new3d +WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:436) + +timestep 0.001 +run 100 +Memory usage per processor = 2.36757 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 300 -7358.6159 0 -7312.8966 -9600.8353 19547.02 + 25 222.66197 -7321.4403 0 -7287.5071 562.28854 19547.02 + 50 300 -7292.2273 0 -7246.508 7555.5059 19688.542 + 75 292.67603 -7286.2016 0 -7241.5984 6825.409 19746.217 + 100 300 -7297.4174 0 -7251.698 1627.2455 19775.648 +Loop time of 0.208299 on 1 procs for 100 steps with 1708 atoms + +Pair time (%) = 0.19491 (93.5723) +Neigh time (%) = 0.00720429 (3.45863) +Comm time (%) = 0.00168347 (0.808201) +Outpt time (%) = 5.74589e-05 (0.0275848) +Other time (%) = 0.00444365 (2.1333) + +Nlocal: 1708 ave 1708 max 1708 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1898 ave 1898 max 1898 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 39444 ave 39444 max 39444 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 39444 +Ave neighs/atom = 23.0937 +Neighbor list builds = 4 +Dangerous builds = 0 + +# shear + +velocity upper set 1.0 0 0 +velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes + +unfix 3 +fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0 +fix_modify 3 temp new2d + +#dump 1 all atom 100 dump.shear.void + +#dump 1 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0 +#dump_modify 1 pad 4 + +thermo 100 +thermo_modify temp new2d +WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:436) + +reset_timestep 0 +run 3000 +Memory usage per processor = 2.36757 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 296.81549 -7297.4174 0 -7267.2741 785.80272 19779.424 + 100 290.32156 -7309.73 0 -7280.2463 -5960.68 19838.822 + 200 290.76236 -7306.4805 0 -7276.952 -7418.7514 19927.076 + 300 293.25821 -7304.1086 0 -7274.3267 -11009.15 20043.748 + 400 293.84766 -7299.0985 0 -7269.2567 -7883.11 20105.777 + 500 291.74499 -7299.9751 0 -7270.3468 -5633.9534 20145.528 + 600 303.46664 -7291.5162 0 -7260.6975 -1009.8362 20277.444 + 700 300 -7287.9569 0 -7257.4903 -2204.427 20399.405 + 800 300 -7280.4222 0 -7249.9555 -2875.1442 20520.781 + 900 292.92463 -7272.7361 0 -7242.9881 -1776.2948 20641.435 + 1000 307.93499 -7265.1866 0 -7233.9141 -1238.1504 20758.693 + 1100 300.17079 -7260.1229 0 -7229.6389 -1842.3017 20889.388 + 1200 302.06128 -7255.9277 0 -7225.2517 -1888.5899 21012.754 + 1300 300 -7259.2664 0 -7228.7998 -3184.8863 21119.02 + 1400 300 -7265.444 0 -7234.9774 -6107.2621 21252.157 + 1500 308.79162 -7271.0073 0 -7239.6478 -6104.8023 21369.416 + 1600 300 -7275.2324 0 -7244.7658 -8516.6115 21500.11 + 1700 309.22602 -7278.5756 0 -7247.172 -13747.711 21618.59 + 1800 300 -7284.3068 0 -7253.8402 -14332.302 21728.52 + 1900 299.75827 -7283.413 0 -7252.9709 -14457.778 21854.329 + 2000 297.70312 -7274.9007 0 -7244.6674 -20473.262 21986.245 + 2100 304.09482 -7269.8328 0 -7238.9503 -19783.936 22101.061 + 2200 299.66443 -7269.2566 0 -7238.8241 -16596.846 22224.427 + 2300 299.27231 -7268.2781 0 -7237.8853 -15841.479 22345.35 + 2400 300.69324 -7259.5316 0 -7228.9946 -14593.472 22471.159 + 2500 297.44581 -7258.0006 0 -7227.7934 -17840.459 22589.639 + 2600 300 -7253.3731 0 -7222.9065 -18551.141 22719.112 + 2700 305.12651 -7253.1648 0 -7222.1775 -20324.426 22832.706 + 2800 294.14063 -7249.1464 0 -7219.2748 -17535.191 22960.958 + 2900 307.30441 -7249.4895 0 -7218.281 -17444.188 23079.438 + 3000 304.44871 -7244.9559 0 -7214.0374 -15836.731 23207.69 +Loop time of 6.37076 on 1 procs for 3000 steps with 1708 atoms + +Pair time (%) = 5.80726 (91.1548) +Neigh time (%) = 0.376336 (5.90724) +Comm time (%) = 0.053175 (0.834672) +Outpt time (%) = 0.000449181 (0.00705065) +Other time (%) = 0.133544 (2.0962) + +Nlocal: 1708 ave 1708 max 1708 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1879 ave 1879 max 1879 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 38632 ave 38632 max 38632 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 38632 +Ave neighs/atom = 22.6183 +Neighbor list builds = 209 +Dangerous builds = 0 diff --git a/examples/shear/log.shear.void.18Feb13.linux.4 b/examples/shear/log.shear.void.18Feb13.linux.4 new file mode 100644 index 000000000..2b18d44f3 --- /dev/null +++ b/examples/shear/log.shear.void.18Feb13.linux.4 @@ -0,0 +1,166 @@ +LAMMPS (18 Feb 2013) +# 3d metal shear simulation + +units metal +boundary s s p + +atom_style atomic +lattice fcc 3.52 +Lattice spacing in x,y,z = 3.52 3.52 3.52 +region box block 0 16.0 0 10.0 0 2.828427 +create_box 3 box +Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606) + 2 by 2 by 1 MPI processor grid + +lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0 +Lattice spacing in x,y,z = 3.52 4.97803 4.97803 +create_atoms 1 box +Created 1912 atoms + +pair_style eam +pair_coeff * * Ni_u3.eam + +neighbor 0.3 bin +neigh_modify delay 5 + +region lower block INF INF INF 0.9 INF INF +region upper block INF INF 6.1 INF INF INF +group lower region lower +264 atoms in group lower +group upper region upper +264 atoms in group upper +group boundary union lower upper +528 atoms in group boundary +group mobile subtract all boundary +1384 atoms in group mobile + +set group lower type 2 + 264 settings made for type +set group upper type 3 + 264 settings made for type + +# void + +region void cylinder z 8 3.535534 2.5 INF INF +delete_atoms region void +Deleted 204 atoms, new total = 1708 + +# temp controllers + +compute new3d mobile temp +compute new2d mobile temp/partial 0 1 1 + +# equilibrate + +velocity mobile create 300.0 5812775 temp new3d +fix 1 all nve +fix 2 boundary setforce 0.0 0.0 0.0 + +fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0 +fix_modify 3 temp new3d + +thermo 25 +thermo_modify temp new3d +WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:436) + +timestep 0.001 +run 100 +Memory usage per processor = 2.26802 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 300 -7358.6159 0 -7312.8966 -9600.8353 19547.02 + 25 220.57465 -7320.4003 0 -7286.7852 832.69858 19547.02 + 50 300 -7292.1121 0 -7246.3928 7101.9213 19686.075 + 75 295.2793 -7286.9013 0 -7241.9014 5282.1114 19746.39 + 100 300 -7301.0026 0 -7255.2833 -1939.7714 19790.975 +Loop time of 0.0602936 on 4 procs for 100 steps with 1708 atoms + +Pair time (%) = 0.0524865 (87.0516) +Neigh time (%) = 0.0019173 (3.17995) +Comm time (%) = 0.00397933 (6.59992) +Outpt time (%) = 0.000101984 (0.169145) +Other time (%) = 0.00180846 (2.99943) + +Nlocal: 427 ave 437 max 419 min +Histogram: 1 1 0 0 0 0 1 0 0 1 +Nghost: 780 ave 788 max 774 min +Histogram: 1 1 0 0 0 1 0 0 0 1 +Neighs: 9859.75 ave 10248 max 9544 min +Histogram: 1 0 1 0 0 1 0 0 0 1 + +Total # of neighbors = 39439 +Ave neighs/atom = 23.0907 +Neighbor list builds = 4 +Dangerous builds = 0 + +# shear + +velocity upper set 1.0 0 0 +velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes + +unfix 3 +fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0 +fix_modify 3 temp new2d + +#dump 1 all atom 100 dump.shear.void + +#dump 1 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0 +#dump_modify 1 pad 4 + +thermo 100 +thermo_modify temp new2d +WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:436) + +reset_timestep 0 +run 3000 +Memory usage per processor = 2.26802 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 299.05825 -7301.0026 0 -7270.6316 -2766.8643 19799.958 + 100 301.19116 -7308.1272 0 -7277.5397 -8905.8025 19851.046 + 200 296.34396 -7306.2167 0 -7276.1214 -9976.4707 19977.676 + 300 301.10727 -7303.6912 0 -7273.1122 -9863.5572 20024.08 + 400 303.06413 -7299.743 0 -7268.9652 -7947.839 20095.051 + 500 298.67442 -7297.287 0 -7266.955 -5764.8779 20168.374 + 600 296.13094 -7292.6877 0 -7262.614 -1786.0615 20265.23 + 700 305.86337 -7287.378 0 -7256.3159 -1049.7285 20413.77 + 800 297.25967 -7280.2104 0 -7250.0221 -1484.4549 20516.847 + 900 305.16151 -7272.5608 0 -7241.57 -808.36942 20629.22 + 1000 303.28807 -7264.3771 0 -7233.5765 -2139.5907 20763.579 + 1100 297.67659 -7258.2851 0 -7228.0544 -770.05741 20890.609 + 1200 309.60751 -7254.7626 0 -7223.3203 819.60099 20995.654 + 1300 300 -7251.8704 0 -7221.4038 -1919.6357 21121.462 + 1400 300 -7258.7732 0 -7228.3066 -5164.6854 21253.378 + 1500 304.51839 -7269.5164 0 -7238.5909 -8462.6306 21376.744 + 1600 302.30135 -7270.4656 0 -7239.7653 -10283.715 21489.117 + 1700 300 -7273.6082 0 -7243.1416 -11338.311 21616.147 + 1800 306.59272 -7269.4364 0 -7238.3003 -14218.514 21740.735 + 1900 306.24897 -7271.6064 0 -7240.5052 -19238.112 21854.329 + 2000 302.17783 -7267.1183 0 -7236.4305 -20204.467 21975.252 + 2100 308.30693 -7268.4528 0 -7237.1425 -25338.75 22097.397 + 2200 306.39487 -7266.6795 0 -7235.5635 -27066.965 22230.534 + 2300 300 -7262.1576 0 -7231.691 -24009.895 22351.457 + 2400 300 -7261.5352 0 -7231.0686 -20454.104 22478.487 + 2500 300.08812 -7260.6902 0 -7230.2146 -15315.132 22587.196 + 2600 296.32147 -7257.4049 0 -7227.3118 -13410.947 22722.776 + 2700 300 -7256.5862 0 -7226.1196 -15961.676 22830.263 + 2800 298.83111 -7256.171 0 -7225.8231 -20667.094 22960.958 + 2900 291.53879 -7248.9903 0 -7219.3829 -23968.563 23081.881 + 3000 293.96302 -7243.6435 0 -7213.79 -25021.209 23200.361 +Loop time of 1.80804 on 4 procs for 3000 steps with 1708 atoms + +Pair time (%) = 1.54183 (85.2759) +Neigh time (%) = 0.0990489 (5.47823) +Comm time (%) = 0.115368 (6.38083) +Outpt time (%) = 0.000803173 (0.0444222) +Other time (%) = 0.0509982 (2.82062) + +Nlocal: 427 ave 450 max 403 min +Histogram: 1 1 0 0 0 0 0 0 1 1 +Nghost: 785 ave 843 max 722 min +Histogram: 1 0 1 0 0 0 0 0 1 1 +Neighs: 9576.75 ave 10183 max 9094 min +Histogram: 2 0 0 0 0 0 0 1 0 1 + +Total # of neighbors = 38307 +Ave neighs/atom = 22.428 +Neighbor list builds = 215 +Dangerous builds = 0 diff --git a/examples/srd/log.srd.mixture.18Feb13.linux.1 b/examples/srd/log.srd.mixture.18Feb13.linux.1 new file mode 100644 index 000000000..81165963d --- /dev/null +++ b/examples/srd/log.srd.mixture.18Feb13.linux.1 @@ -0,0 +1,142 @@ +LAMMPS (18 Feb 2013) +# 2d SRD only test + +units lj +atom_style atomic +atom_modify first empty +dimension 2 + +# create box with big lattice + +lattice sq 0.4 +Lattice spacing in x,y,z = 1.58114 1.58114 1.58114 +region box block 0 10 0 10 -0.5 0.5 +create_box 1 box +Created orthogonal box = (0 0 -0.790569) to (15.8114 15.8114 0.790569) + 1 by 1 by 1 MPI processor grid + +# add SRD particles as hi density lattice + +lattice sq 0.4 +Lattice spacing in x,y,z = 1.58114 1.58114 1.58114 +region plane block 0 10 0 10 -0.001 0.001 +lattice sq 85.0 +Lattice spacing in x,y,z = 0.108465 0.108465 0.108465 +create_atoms 1 region plane +Created 21316 atoms + +group empty type 2 +0 atoms in group empty + +mass 1 0.01 +velocity all create 1.0 593849 loop geom + +# settings - need dummy empty group to enable no communication + +neighbor 0.3 bin +neigh_modify delay 1 every 1 check no + +communicate single group empty + +# timestep is big and SRD frequency is 1 + +timestep 0.02 + +fix 1 all srd 1 NULL 1.0 0.25 49894 collision slip +fix 2 all enforce2d + +# diagnostics + +thermo_style custom step temp f_1[7] etotal press f_1[3] f_1[4] f_1[6] +thermo 100 + +#dump 1 all atom 250 dump.srd.pure + +#dump 1 all image 250 image.*.jpg type type zoom 1.6 adiam 0.2 +#dump_modify 1 pad 4 + +run 5000 +SRD info: + SRD/big particles = 21316 0 + big particle diameter max/min = 0 1e+20 + SRD temperature & lamda = 1 0.2 + SRD max distance & max velocity = 0.8 40 + SRD grid counts: 63 63 1 + SRD grid size: request, actual (xyz) = 0.25, 0.250974 0.250974 1.58114 + SRD per actual grid cell = 5.37062 + SRD viscosity = 0.439647 + big/SRD mass density ratio = 0 + # of rescaled SRD velocities = 0 + ave/max all velocity = 13.2735 24.2873 +Memory usage per processor = 4.08604 Mbytes +Step Temp 1[7] TotEng Press 1[3] 1[4] 1[6] + 0 1 0 0.99995309 85.26 0 0 0 + 100 0.97820615 3969 0.97816026 83.401857 0 0 0 + 200 0.9609326 3969 0.96088752 81.929113 0 0 0 + 300 0.94460302 3969 0.9445587 80.536853 0 0 0 + 400 0.93098293 3969 0.93093925 79.375605 0 0 0 + 500 0.91803208 3969 0.91798901 78.271415 0 0 0 + 600 0.90779378 3969 0.90775119 77.398497 0 0 0 + 700 0.89695247 3969 0.89691039 76.474168 0 0 0 + 800 0.88637078 3969 0.88632919 75.571972 0 0 0 + 900 0.87833669 3969 0.87829548 74.886986 0 0 0 + 1000 0.87030089 3969 0.87026006 74.201854 0 0 0 + 1100 0.86318709 3969 0.86314659 73.595331 0 0 0 + 1200 0.85736665 3969 0.85732643 73.099081 0 0 0 + 1300 0.85147901 3969 0.85143906 72.5971 0 0 0 + 1400 0.84496088 3969 0.84492124 72.041365 0 0 0 + 1500 0.83857476 3969 0.83853542 71.496884 0 0 0 + 1600 0.8336916 3969 0.83365249 71.080546 0 0 0 + 1700 0.82954371 3969 0.8295048 70.726897 0 0 0 + 1800 0.82570979 3969 0.82567105 70.400016 0 0 0 + 1900 0.82189413 3969 0.82185557 70.074693 0 0 0 + 2000 0.81818525 3969 0.81814687 69.758475 0 0 0 + 2100 0.81436257 3969 0.81432436 69.432552 0 0 0 + 2200 0.80997949 3969 0.80994149 69.058851 0 0 0 + 2300 0.80685831 3969 0.80682045 68.792739 0 0 0 + 2400 0.80374622 3969 0.80370851 68.527402 0 0 0 + 2500 0.80103773 3969 0.80100015 68.296477 0 0 0 + 2600 0.79858358 3969 0.79854611 68.087236 0 0 0 + 2700 0.79617295 3969 0.7961356 67.881706 0 0 0 + 2800 0.79312496 3969 0.79308775 67.621834 0 0 0 + 2900 0.79126456 3969 0.79122744 67.463216 0 0 0 + 3000 0.78897033 3969 0.78893331 67.26761 0 0 0 + 3100 0.78632296 3969 0.78628607 67.041895 0 0 0 + 3200 0.78442284 3969 0.78438604 66.879892 0 0 0 + 3300 0.78168316 3969 0.78164649 66.646306 0 0 0 + 3400 0.7788658 3969 0.77882926 66.406098 0 0 0 + 3500 0.77703408 3969 0.77699762 66.249925 0 0 0 + 3600 0.77441139 3969 0.77437506 66.026315 0 0 0 + 3700 0.7723528 3969 0.77231656 65.850799 0 0 0 + 3800 0.77019626 3969 0.77016013 65.666933 0 0 0 + 3900 0.76835687 3969 0.76832082 65.510107 0 0 0 + 4000 0.76701071 3969 0.76697473 65.395333 0 0 0 + 4100 0.76552115 3969 0.76548523 65.268333 0 0 0 + 4200 0.76360426 3969 0.76356843 65.104899 0 0 0 + 4300 0.76173186 3969 0.76169613 64.945259 0 0 0 + 4400 0.75933463 3969 0.759299 64.74087 0 0 0 + 4500 0.75806391 3969 0.75802835 64.632529 0 0 0 + 4600 0.75692832 3969 0.75689281 64.535709 0 0 0 + 4700 0.75569109 3969 0.75565564 64.430222 0 0 0 + 4800 0.75446697 3969 0.75443157 64.325854 0 0 0 + 4900 0.75276753 3969 0.75273221 64.180959 0 0 0 + 5000 0.75113693 3969 0.75110169 64.041935 0 0 0 +Loop time of 7.80222 on 1 procs for 5000 steps with 21316 atoms + +Pair time (%) = 0 (0) +Neigh time (%) = 5.28019 (67.6755) +Comm time (%) = 0.629435 (8.06738) +Outpt time (%) = 0.00304389 (0.0390131) +Other time (%) = 1.88955 (24.2181) + +Nlocal: 21316 ave 21316 max 21316 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 5000 +Dangerous builds = 0 diff --git a/examples/srd/log.srd.mixture.18Feb13.linux.4 b/examples/srd/log.srd.mixture.18Feb13.linux.4 new file mode 100644 index 000000000..84c751a6b --- /dev/null +++ b/examples/srd/log.srd.mixture.18Feb13.linux.4 @@ -0,0 +1,142 @@ +LAMMPS (18 Feb 2013) +# 2d SRD only test + +units lj +atom_style atomic +atom_modify first empty +dimension 2 + +# create box with big lattice + +lattice sq 0.4 +Lattice spacing in x,y,z = 1.58114 1.58114 1.58114 +region box block 0 10 0 10 -0.5 0.5 +create_box 1 box +Created orthogonal box = (0 0 -0.790569) to (15.8114 15.8114 0.790569) + 2 by 2 by 1 MPI processor grid + +# add SRD particles as hi density lattice + +lattice sq 0.4 +Lattice spacing in x,y,z = 1.58114 1.58114 1.58114 +region plane block 0 10 0 10 -0.001 0.001 +lattice sq 85.0 +Lattice spacing in x,y,z = 0.108465 0.108465 0.108465 +create_atoms 1 region plane +Created 21316 atoms + +group empty type 2 +0 atoms in group empty + +mass 1 0.01 +velocity all create 1.0 593849 loop geom + +# settings - need dummy empty group to enable no communication + +neighbor 0.3 bin +neigh_modify delay 1 every 1 check no + +communicate single group empty + +# timestep is big and SRD frequency is 1 + +timestep 0.02 + +fix 1 all srd 1 NULL 1.0 0.25 49894 collision slip +fix 2 all enforce2d + +# diagnostics + +thermo_style custom step temp f_1[7] etotal press f_1[3] f_1[4] f_1[6] +thermo 100 + +#dump 1 all atom 250 dump.srd.pure + +#dump 1 all image 250 image.*.jpg type type zoom 1.6 adiam 0.2 +#dump_modify 1 pad 4 + +run 5000 +SRD info: + SRD/big particles = 21316 0 + big particle diameter max/min = 0 1e+20 + SRD temperature & lamda = 1 0.2 + SRD max distance & max velocity = 0.8 40 + SRD grid counts: 63 63 1 + SRD grid size: request, actual (xyz) = 0.25, 0.250974 0.250974 1.58114 + SRD per actual grid cell = 5.37062 + SRD viscosity = 0.439647 + big/SRD mass density ratio = 0 + # of rescaled SRD velocities = 0 + ave/max all velocity = 13.2735 24.2873 +Memory usage per processor = 1.34975 Mbytes +Step Temp 1[7] TotEng Press 1[3] 1[4] 1[6] + 0 1 0 0.99995309 85.26 0 0 0 + 100 0.97718565 3969 0.97713981 83.314849 0 0 0 + 200 0.95953504 3969 0.95949002 81.809957 0 0 0 + 300 0.94384163 3969 0.94379735 80.471937 0 0 0 + 400 0.93018267 3969 0.93013903 79.307374 0 0 0 + 500 0.9189656 3969 0.91892248 78.351007 0 0 0 + 600 0.90794939 3969 0.9079068 77.411765 0 0 0 + 700 0.899123 3969 0.89908081 76.659227 0 0 0 + 800 0.89045828 3969 0.89041651 75.920473 0 0 0 + 900 0.88189664 3969 0.88185527 75.190507 0 0 0 + 1000 0.87511065 3969 0.87506959 74.611934 0 0 0 + 1100 0.86844868 3969 0.86840794 74.043934 0 0 0 + 1200 0.86236759 3969 0.86232713 73.52546 0 0 0 + 1300 0.85644064 3969 0.85640047 73.020129 0 0 0 + 1400 0.85088468 3969 0.85084476 72.546428 0 0 0 + 1500 0.84573938 3969 0.8456997 72.107739 0 0 0 + 1600 0.84169541 3969 0.84165592 71.76295 0 0 0 + 1700 0.83686816 3969 0.8368289 71.351379 0 0 0 + 1800 0.83199161 3969 0.83195258 70.935605 0 0 0 + 1900 0.82774228 3969 0.82770345 70.573307 0 0 0 + 2000 0.82446049 3969 0.82442181 70.293501 0 0 0 + 2100 0.82065145 3969 0.82061295 69.968743 0 0 0 + 2200 0.81761922 3969 0.81758087 69.710215 0 0 0 + 2300 0.81355286 3969 0.8135147 69.363517 0 0 0 + 2400 0.81040375 3969 0.81036573 69.095024 0 0 0 + 2500 0.80651947 3969 0.80648164 68.76385 0 0 0 + 2600 0.80304949 3969 0.80301181 68.467999 0 0 0 + 2700 0.80027966 3969 0.80024211 68.231843 0 0 0 + 2800 0.79726989 3969 0.79723248 67.97523 0 0 0 + 2900 0.79526953 3969 0.79523222 67.80468 0 0 0 + 3000 0.79213985 3969 0.79210268 67.537843 0 0 0 + 3100 0.79008514 3969 0.79004808 67.362659 0 0 0 + 3200 0.78760949 3969 0.78757254 67.151585 0 0 0 + 3300 0.78482758 3969 0.78479077 66.9144 0 0 0 + 3400 0.78225219 3969 0.7822155 66.694822 0 0 0 + 3500 0.78019518 3969 0.78015858 66.519441 0 0 0 + 3600 0.7782201 3969 0.77818359 66.351045 0 0 0 + 3700 0.77626555 3969 0.77622913 66.184401 0 0 0 + 3800 0.77429464 3969 0.77425832 66.016361 0 0 0 + 3900 0.7728635 3969 0.77282724 65.894342 0 0 0 + 4000 0.7712408 3969 0.77120462 65.75599 0 0 0 + 4100 0.76928811 3969 0.76925202 65.589504 0 0 0 + 4200 0.76768117 3969 0.76764516 65.452497 0 0 0 + 4300 0.76576395 3969 0.76572802 65.289034 0 0 0 + 4400 0.76375476 3969 0.76371893 65.117731 0 0 0 + 4500 0.76222055 3969 0.76218479 64.986924 0 0 0 + 4600 0.76007803 3969 0.76004237 64.804252 0 0 0 + 4700 0.75921155 3969 0.75917594 64.730377 0 0 0 + 4800 0.75699084 3969 0.75695533 64.541039 0 0 0 + 4900 0.75590428 3969 0.75586882 64.448399 0 0 0 + 5000 0.75435525 3969 0.75431986 64.316328 0 0 0 +Loop time of 1.81957 on 4 procs for 5000 steps with 21316 atoms + +Pair time (%) = 0 (0) +Neigh time (%) = 0.941133 (51.7228) +Comm time (%) = 0.315472 (17.3377) +Outpt time (%) = 0.00200444 (0.11016) +Other time (%) = 0.560961 (30.8293) + +Nlocal: 5329 ave 5410 max 5266 min +Histogram: 1 0 0 2 0 0 0 0 0 1 +Nghost: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 5000 +Dangerous builds = 0 diff --git a/examples/srd/log.srd.pure.18Feb13.linux.1 b/examples/srd/log.srd.pure.18Feb13.linux.1 new file mode 100644 index 000000000..549a286a7 --- /dev/null +++ b/examples/srd/log.srd.pure.18Feb13.linux.1 @@ -0,0 +1,592 @@ +LAMMPS (18 Feb 2013) +# 2d SRD only test + +units lj +atom_style atomic +atom_modify first empty +dimension 2 + +# create box with big lattice + +lattice sq 0.4 +Lattice spacing in x,y,z = 1.58114 1.58114 1.58114 +region box block 0 10 0 10 -0.5 0.5 +create_box 1 box +Created orthogonal box = (0 0 -0.790569) to (15.8114 15.8114 0.790569) + 1 by 1 by 1 MPI processor grid + +# add SRD particles as hi density lattice + +lattice sq 0.4 +Lattice spacing in x,y,z = 1.58114 1.58114 1.58114 +region plane block 0 10 0 10 -0.001 0.001 +lattice sq 85.0 +Lattice spacing in x,y,z = 0.108465 0.108465 0.108465 +create_atoms 1 region plane +Created 21316 atoms + +group empty type 2 +0 atoms in group empty + +mass 1 0.01 +velocity all create 1.0 593849 loop geom + +# settings - need dummy empty group to enable no communication + +neighbor 0.3 bin +neigh_modify delay 1 every 1 check no + +communicate single group empty + +# timestep is big and SRD frequency is 1 + +timestep 0.02 + +fix 1 all srd 1 NULL 1.0 0.25 49894 collision slip +fix 2 all enforce2d + +# diagnostics + +thermo_style custom step temp f_1[7] etotal press f_1[3] f_1[4] f_1[6] +thermo 100 + +#dump 1 all atom 250 dump.srd.pure + +#dump 1 all image 250 image.*.jpg type type zoom 1.6 adiam 0.2 +#dump_modify 1 pad 4 + +run 50000 +SRD info: + SRD/big particles = 21316 0 + big particle diameter max/min = 0 1e+20 + SRD temperature & lamda = 1 0.2 + SRD max distance & max velocity = 0.8 40 + SRD grid counts: 63 63 1 + SRD grid size: request, actual (xyz) = 0.25, 0.250974 0.250974 1.58114 + SRD per actual grid cell = 5.37062 + SRD viscosity = 0.439647 + big/SRD mass density ratio = 0 + # of rescaled SRD velocities = 0 + ave/max all velocity = 13.2735 24.2873 +Memory usage per processor = 4.08604 Mbytes +Step Temp 1[7] TotEng Press 1[3] 1[4] 1[6] + 0 1 0 0.99995309 85.26 0 0 0 + 100 0.97820615 3969 0.97816026 83.401857 0 0 0 + 200 0.9609326 3969 0.96088752 81.929113 0 0 0 + 300 0.94460302 3969 0.9445587 80.536853 0 0 0 + 400 0.93098293 3969 0.93093925 79.375605 0 0 0 + 500 0.91803208 3969 0.91798901 78.271415 0 0 0 + 600 0.90779378 3969 0.90775119 77.398497 0 0 0 + 700 0.89695247 3969 0.89691039 76.474168 0 0 0 + 800 0.88637078 3969 0.88632919 75.571972 0 0 0 + 900 0.87833669 3969 0.87829548 74.886986 0 0 0 + 1000 0.87030089 3969 0.87026006 74.201854 0 0 0 + 1100 0.86318709 3969 0.86314659 73.595331 0 0 0 + 1200 0.85736665 3969 0.85732643 73.099081 0 0 0 + 1300 0.85147901 3969 0.85143906 72.5971 0 0 0 + 1400 0.84496088 3969 0.84492124 72.041365 0 0 0 + 1500 0.83857476 3969 0.83853542 71.496884 0 0 0 + 1600 0.8336916 3969 0.83365249 71.080546 0 0 0 + 1700 0.82954371 3969 0.8295048 70.726897 0 0 0 + 1800 0.82570979 3969 0.82567105 70.400016 0 0 0 + 1900 0.82189413 3969 0.82185557 70.074693 0 0 0 + 2000 0.81818525 3969 0.81814687 69.758475 0 0 0 + 2100 0.81436257 3969 0.81432436 69.432552 0 0 0 + 2200 0.80997949 3969 0.80994149 69.058851 0 0 0 + 2300 0.80685831 3969 0.80682045 68.792739 0 0 0 + 2400 0.80374622 3969 0.80370851 68.527402 0 0 0 + 2500 0.80103773 3969 0.80100015 68.296477 0 0 0 + 2600 0.79858358 3969 0.79854611 68.087236 0 0 0 + 2700 0.79617295 3969 0.7961356 67.881706 0 0 0 + 2800 0.79312496 3969 0.79308775 67.621834 0 0 0 + 2900 0.79126456 3969 0.79122744 67.463216 0 0 0 + 3000 0.78897033 3969 0.78893331 67.26761 0 0 0 + 3100 0.78632296 3969 0.78628607 67.041895 0 0 0 + 3200 0.78442284 3969 0.78438604 66.879892 0 0 0 + 3300 0.78168316 3969 0.78164649 66.646306 0 0 0 + 3400 0.7788658 3969 0.77882926 66.406098 0 0 0 + 3500 0.77703408 3969 0.77699762 66.249925 0 0 0 + 3600 0.77441139 3969 0.77437506 66.026315 0 0 0 + 3700 0.7723528 3969 0.77231656 65.850799 0 0 0 + 3800 0.77019626 3969 0.77016013 65.666933 0 0 0 + 3900 0.76835687 3969 0.76832082 65.510107 0 0 0 + 4000 0.76701071 3969 0.76697473 65.395333 0 0 0 + 4100 0.76552115 3969 0.76548523 65.268333 0 0 0 + 4200 0.76360426 3969 0.76356843 65.104899 0 0 0 + 4300 0.76173186 3969 0.76169613 64.945259 0 0 0 + 4400 0.75933463 3969 0.759299 64.74087 0 0 0 + 4500 0.75806391 3969 0.75802835 64.632529 0 0 0 + 4600 0.75692832 3969 0.75689281 64.535709 0 0 0 + 4700 0.75569109 3969 0.75565564 64.430222 0 0 0 + 4800 0.75446697 3969 0.75443157 64.325854 0 0 0 + 4900 0.75276753 3969 0.75273221 64.180959 0 0 0 + 5000 0.75113693 3969 0.75110169 64.041935 0 0 0 + 5100 0.7497442 3969 0.74970903 63.923191 0 0 0 + 5200 0.74815887 3969 0.74812377 63.788025 0 0 0 + 5300 0.74642965 3969 0.74639463 63.640592 0 0 0 + 5400 0.74512535 3969 0.7450904 63.529388 0 0 0 + 5500 0.7437435 3969 0.74370861 63.411571 0 0 0 + 5600 0.74216587 3969 0.74213105 63.277062 0 0 0 + 5700 0.74088874 3969 0.74085398 63.168174 0 0 0 + 5800 0.7394337 3969 0.73939901 63.044117 0 0 0 + 5900 0.73824318 3969 0.73820855 62.942614 0 0 0 + 6000 0.73729577 3969 0.73726119 62.861838 0 0 0 + 6100 0.73543186 3969 0.73539736 62.70292 0 0 0 + 6200 0.7347481 3969 0.73471363 62.644623 0 0 0 + 6300 0.73361934 3969 0.73358492 62.548385 0 0 0 + 6400 0.73212318 3969 0.73208883 62.420822 0 0 0 + 6500 0.73066306 3969 0.73062878 62.296333 0 0 0 + 6600 0.7297738 3969 0.72973956 62.220514 0 0 0 + 6700 0.72838969 3969 0.72835552 62.102505 0 0 0 + 6800 0.72757373 3969 0.7275396 62.032936 0 0 0 + 6900 0.72697128 3969 0.72693717 61.981571 0 0 0 + 7000 0.72637816 3969 0.72634409 61.931002 0 0 0 + 7100 0.72544036 3969 0.72540633 61.851045 0 0 0 + 7200 0.72465844 3969 0.72462445 61.784379 0 0 0 + 7300 0.72354782 3969 0.72351387 61.689687 0 0 0 + 7400 0.7222512 3969 0.72221731 61.579137 0 0 0 + 7500 0.72173852 3969 0.72170466 61.535426 0 0 0 + 7600 0.720872 3969 0.72083819 61.461547 0 0 0 + 7700 0.72025809 3969 0.7202243 61.409205 0 0 0 + 7800 0.71947091 3969 0.71943716 61.34209 0 0 0 + 7900 0.71863977 3969 0.71860605 61.271226 0 0 0 + 8000 0.7180958 3969 0.71806211 61.224848 0 0 0 + 8100 0.71699296 3969 0.71695933 61.13082 0 0 0 + 8200 0.71660569 3969 0.71657207 61.097801 0 0 0 + 8300 0.71587853 3969 0.71584494 61.035803 0 0 0 + 8400 0.71479908 3969 0.71476555 60.94377 0 0 0 + 8500 0.7137533 3969 0.71371982 60.854607 0 0 0 + 8600 0.71298377 3969 0.71295033 60.788997 0 0 0 + 8700 0.71231114 3969 0.71227772 60.731648 0 0 0 + 8800 0.71167371 3969 0.71164032 60.6773 0 0 0 + 8900 0.71079203 3969 0.71075869 60.602129 0 0 0 + 9000 0.70985492 3969 0.70982162 60.522231 0 0 0 + 9100 0.70929371 3969 0.70926044 60.474382 0 0 0 + 9200 0.70856755 3969 0.70853431 60.412469 0 0 0 + 9300 0.70805723 3969 0.70802401 60.368959 0 0 0 + 9400 0.70689906 3969 0.7068659 60.270214 0 0 0 + 9500 0.70607554 3969 0.70604241 60.2 0 0 0 + 9600 0.70547186 3969 0.70543877 60.148531 0 0 0 + 9700 0.70459496 3969 0.70456191 60.073766 0 0 0 + 9800 0.70438566 3969 0.70435261 60.055921 0 0 0 + 9900 0.70395236 3969 0.70391933 60.018978 0 0 0 + 10000 0.70347983 3969 0.70344682 59.97869 0 0 0 + 10100 0.70288231 3969 0.70284933 59.927746 0 0 0 + 10200 0.70223059 3969 0.70219765 59.87218 0 0 0 + 10300 0.70166192 3969 0.70162901 59.823696 0 0 0 + 10400 0.70096993 3969 0.70093704 59.764696 0 0 0 + 10500 0.70058745 3969 0.70055459 59.732086 0 0 0 + 10600 0.70034477 3969 0.70031192 59.711395 0 0 0 + 10700 0.70002124 3969 0.6999884 59.683811 0 0 0 + 10800 0.69928047 3969 0.69924766 59.620653 0 0 0 + 10900 0.69849841 3969 0.69846564 59.553975 0 0 0 + 11000 0.69818761 3969 0.69815486 59.527476 0 0 0 + 11100 0.69776961 3969 0.69773688 59.491837 0 0 0 + 11200 0.69706977 3969 0.69703707 59.432169 0 0 0 + 11300 0.69640937 3969 0.6963767 59.375863 0 0 0 + 11400 0.69540133 3969 0.6953687 59.289917 0 0 0 + 11500 0.69496187 3969 0.69492927 59.252449 0 0 0 + 11600 0.69421502 3969 0.69418245 59.188772 0 0 0 + 11700 0.69360755 3969 0.69357501 59.13698 0 0 0 + 11800 0.69313202 3969 0.6930995 59.096436 0 0 0 + 11900 0.69278078 3969 0.69274828 59.066489 0 0 0 + 12000 0.69226191 3969 0.69222943 59.02225 0 0 0 + 12100 0.69192084 3969 0.69188838 58.993171 0 0 0 + 12200 0.69152759 3969 0.69149515 58.959642 0 0 0 + 12300 0.69086698 3969 0.69083457 58.903319 0 0 0 + 12400 0.69046881 3969 0.69043641 58.86937 0 0 0 + 12500 0.69006981 3969 0.69003744 58.835352 0 0 0 + 12600 0.68967162 3969 0.68963927 58.801403 0 0 0 + 12700 0.68871591 3969 0.68868361 58.719919 0 0 0 + 12800 0.68808129 3969 0.68804901 58.665811 0 0 0 + 12900 0.68674847 3969 0.68671625 58.552175 0 0 0 + 13000 0.6864425 3969 0.6864103 58.526087 0 0 0 + 13100 0.68580957 3969 0.6857774 58.472124 0 0 0 + 13200 0.68539339 3969 0.68536123 58.43664 0 0 0 + 13300 0.68474297 3969 0.68471085 58.381186 0 0 0 + 13400 0.68443652 3969 0.68440441 58.355057 0 0 0 + 13500 0.68399287 3969 0.68396078 58.317232 0 0 0 + 13600 0.68325188 3969 0.68321983 58.254055 0 0 0 + 13700 0.6828934 3969 0.68286136 58.223491 0 0 0 + 13800 0.68257673 3969 0.68254471 58.196492 0 0 0 + 13900 0.68195937 3969 0.68192737 58.143856 0 0 0 + 14000 0.68177073 3969 0.68173875 58.127773 0 0 0 + 14100 0.68104611 3969 0.68101416 58.065992 0 0 0 + 14200 0.68082872 3969 0.68079678 58.047457 0 0 0 + 14300 0.68050981 3969 0.68047788 58.020266 0 0 0 + 14400 0.68003478 3969 0.68000287 57.979765 0 0 0 + 14500 0.67949959 3969 0.67946771 57.934135 0 0 0 + 14600 0.67930509 3969 0.67927323 57.917552 0 0 0 + 14700 0.67876903 3969 0.67873719 57.871848 0 0 0 + 14800 0.67839616 3969 0.67836433 57.840056 0 0 0 + 14900 0.67791791 3969 0.67788611 57.799281 0 0 0 + 15000 0.6776288 3969 0.67759701 57.774632 0 0 0 + 15100 0.6773037 3969 0.67727193 57.746914 0 0 0 + 15200 0.6769389 3969 0.67690714 57.71581 0 0 0 + 15300 0.67689446 3969 0.67686271 57.712022 0 0 0 + 15400 0.67605706 3969 0.67602534 57.640625 0 0 0 + 15500 0.67557469 3969 0.67554299 57.599498 0 0 0 + 15600 0.67551871 3969 0.67548702 57.594725 0 0 0 + 15700 0.67529695 3969 0.67526527 57.575818 0 0 0 + 15800 0.67495026 3969 0.6749186 57.546259 0 0 0 + 15900 0.67475417 3969 0.67472251 57.52954 0 0 0 + 16000 0.67428225 3969 0.67425062 57.489305 0 0 0 + 16100 0.67385374 3969 0.67382213 57.45277 0 0 0 + 16200 0.67363028 3969 0.67359867 57.433717 0 0 0 + 16300 0.67333219 3969 0.67330061 57.408303 0 0 0 + 16400 0.67295582 3969 0.67292425 57.376214 0 0 0 + 16500 0.67242809 3969 0.67239654 57.331219 0 0 0 + 16600 0.671985 3969 0.67195347 57.293441 0 0 0 + 16700 0.67157949 3969 0.67154799 57.258867 0 0 0 + 16800 0.67110281 3969 0.67107132 57.218225 0 0 0 + 16900 0.67090465 3969 0.67087317 57.20133 0 0 0 + 17000 0.67046305 3969 0.6704316 57.16368 0 0 0 + 17100 0.67033872 3969 0.67030727 57.153079 0 0 0 + 17200 0.67008335 3969 0.67005192 57.131307 0 0 0 + 17300 0.66971543 3969 0.66968401 57.099938 0 0 0 + 17400 0.66903556 3969 0.66900418 57.041972 0 0 0 + 17500 0.66853125 3969 0.66849989 56.998974 0 0 0 + 17600 0.66817758 3969 0.66814624 56.968821 0 0 0 + 17700 0.66795572 3969 0.66792439 56.949905 0 0 0 + 17800 0.66748964 3969 0.66745832 56.910166 0 0 0 + 17900 0.66720383 3969 0.66717253 56.885799 0 0 0 + 18000 0.6670301 3969 0.66699881 56.870986 0 0 0 + 18100 0.66674329 3969 0.66671201 56.846533 0 0 0 + 18200 0.66649527 3969 0.666464 56.825386 0 0 0 + 18300 0.66627902 3969 0.66624777 56.80695 0 0 0 + 18400 0.66605502 3969 0.66602377 56.787851 0 0 0 + 18500 0.66574695 3969 0.66571572 56.761585 0 0 0 + 18600 0.66531026 3969 0.66527905 56.724353 0 0 0 + 18700 0.66506654 3969 0.66503534 56.703573 0 0 0 + 18800 0.66478792 3969 0.66475673 56.679818 0 0 0 + 18900 0.66419323 3969 0.66416207 56.629115 0 0 0 + 19000 0.66395087 3969 0.66391972 56.608451 0 0 0 + 19100 0.66356282 3969 0.66353169 56.575366 0 0 0 + 19200 0.66335418 3969 0.66332306 56.557577 0 0 0 + 19300 0.66303194 3969 0.66300084 56.530103 0 0 0 + 19400 0.66288184 3969 0.66285074 56.517306 0 0 0 + 19500 0.66257178 3969 0.6625407 56.49087 0 0 0 + 19600 0.66210091 3969 0.66206985 56.450724 0 0 0 + 19700 0.66162824 3969 0.6615972 56.410423 0 0 0 + 19800 0.66117464 3969 0.66114362 56.371749 0 0 0 + 19900 0.66098282 3969 0.66095181 56.355396 0 0 0 + 20000 0.66068948 3969 0.66065849 56.330385 0 0 0 + 20100 0.66066575 3969 0.66063475 56.328361 0 0 0 + 20200 0.6601635 3969 0.66013253 56.28554 0 0 0 + 20300 0.65976987 3969 0.65973892 56.251979 0 0 0 + 20400 0.65955036 3969 0.65951942 56.233264 0 0 0 + 20500 0.65900396 3969 0.65897304 56.186677 0 0 0 + 20600 0.6588784 3969 0.65884749 56.175973 0 0 0 + 20700 0.65878186 3969 0.65875096 56.167741 0 0 0 + 20800 0.65852026 3969 0.65848936 56.145437 0 0 0 + 20900 0.65844019 3969 0.6584093 56.138611 0 0 0 + 21000 0.65821551 3969 0.65818463 56.119455 0 0 0 + 21100 0.65789869 3969 0.65786783 56.092443 0 0 0 + 21200 0.65773774 3969 0.65770689 56.07872 0 0 0 + 21300 0.6576123 3969 0.65758145 56.068024 0 0 0 + 21400 0.65721373 3969 0.6571829 56.034043 0 0 0 + 21500 0.65699655 3969 0.65696573 56.015526 0 0 0 + 21600 0.6568399 3969 0.65680909 56.00217 0 0 0 + 21700 0.65642886 3969 0.65639806 55.967124 0 0 0 + 21800 0.6557138 3969 0.65568304 55.906158 0 0 0 + 21900 0.65519958 3969 0.65516884 55.862316 0 0 0 + 22000 0.6550118 3969 0.65498107 55.846306 0 0 0 + 22100 0.65464204 3969 0.65461133 55.814781 0 0 0 + 22200 0.65456599 3969 0.65453528 55.808297 0 0 0 + 22300 0.65443142 3969 0.65440072 55.796823 0 0 0 + 22400 0.6543742 3969 0.6543435 55.791944 0 0 0 + 22500 0.65406111 3969 0.65403043 55.76525 0 0 0 + 22600 0.65368186 3969 0.6536512 55.732916 0 0 0 + 22700 0.65342934 3969 0.65339869 55.711386 0 0 0 + 22800 0.65340054 3969 0.65336988 55.70893 0 0 0 + 22900 0.65311467 3969 0.65308403 55.684557 0 0 0 + 23000 0.65291171 3969 0.65288108 55.667253 0 0 0 + 23100 0.65262173 3969 0.65259111 55.642528 0 0 0 + 23200 0.6521982 3969 0.6521676 55.606419 0 0 0 + 23300 0.6520765 3969 0.65204591 55.596042 0 0 0 + 23400 0.65168453 3969 0.65165396 55.562623 0 0 0 + 23500 0.65141306 3969 0.6513825 55.539478 0 0 0 + 23600 0.65128588 3969 0.65125533 55.528634 0 0 0 + 23700 0.65099923 3969 0.65096869 55.504195 0 0 0 + 23800 0.65084376 3969 0.65081322 55.490939 0 0 0 + 23900 0.6505904 3969 0.65055988 55.469338 0 0 0 + 24000 0.65042016 3969 0.65038965 55.454823 0 0 0 + 24100 0.65029163 3969 0.65026113 55.443865 0 0 0 + 24200 0.64987819 3969 0.6498477 55.408615 0 0 0 + 24300 0.64968123 3969 0.64965076 55.391822 0 0 0 + 24400 0.6492299 3969 0.64919944 55.353341 0 0 0 + 24500 0.64890126 3969 0.64887082 55.325322 0 0 0 + 24600 0.64844759 3969 0.64841717 55.286642 0 0 0 + 24700 0.64833787 3969 0.64830745 55.277287 0 0 0 + 24800 0.64821277 3969 0.64818236 55.266621 0 0 0 + 24900 0.64782124 3969 0.64779085 55.233239 0 0 0 + 25000 0.64765861 3969 0.64762823 55.219373 0 0 0 + 25100 0.64754442 3969 0.64751405 55.209638 0 0 0 + 25200 0.6473512 3969 0.64732083 55.193163 0 0 0 + 25300 0.64722691 3969 0.64719655 55.182566 0 0 0 + 25400 0.64699247 3969 0.64696212 55.162578 0 0 0 + 25500 0.64673413 3969 0.64670379 55.140552 0 0 0 + 25600 0.64648434 3969 0.64645401 55.119255 0 0 0 + 25700 0.64626768 3969 0.64623736 55.100783 0 0 0 + 25800 0.64597397 3969 0.64594367 55.075741 0 0 0 + 25900 0.64585258 3969 0.64582228 55.065391 0 0 0 + 26000 0.64566123 3969 0.64563094 55.049076 0 0 0 + 26100 0.64557465 3969 0.64554436 55.041695 0 0 0 + 26200 0.64524818 3969 0.64521791 55.01386 0 0 0 + 26300 0.64486055 3969 0.6448303 54.980811 0 0 0 + 26400 0.64476081 3969 0.64473056 54.972307 0 0 0 + 26500 0.64467458 3969 0.64464434 54.964955 0 0 0 + 26600 0.64439373 3969 0.6443635 54.941009 0 0 0 + 26700 0.64414406 3969 0.64411385 54.919723 0 0 0 + 26800 0.64403976 3969 0.64400955 54.91083 0 0 0 + 26900 0.64377718 3969 0.64374698 54.888442 0 0 0 + 27000 0.64349632 3969 0.64346613 54.864496 0 0 0 + 27100 0.64329218 3969 0.64326201 54.847092 0 0 0 + 27200 0.64310948 3969 0.64307931 54.831515 0 0 0 + 27300 0.64277861 3969 0.64274846 54.803304 0 0 0 + 27400 0.64258673 3969 0.64255658 54.786944 0 0 0 + 27500 0.64252628 3969 0.64249613 54.78179 0 0 0 + 27600 0.64235896 3969 0.64232882 54.767525 0 0 0 + 27700 0.64208372 3969 0.6420536 54.744058 0 0 0 + 27800 0.64182094 3969 0.64179083 54.721653 0 0 0 + 27900 0.64148669 3969 0.64145659 54.693155 0 0 0 + 28000 0.64125326 3969 0.64122318 54.673253 0 0 0 + 28100 0.64103292 3969 0.64100285 54.654467 0 0 0 + 28200 0.64082254 3969 0.64079248 54.63653 0 0 0 + 28300 0.6405284 3969 0.64049835 54.611451 0 0 0 + 28400 0.64021318 3969 0.64018315 54.584576 0 0 0 + 28500 0.64015068 3969 0.64012065 54.579247 0 0 0 + 28600 0.63998809 3969 0.63995807 54.565385 0 0 0 + 28700 0.63978855 3969 0.63975854 54.548372 0 0 0 + 28800 0.63947367 3969 0.63944367 54.521525 0 0 0 + 28900 0.63929881 3969 0.63926881 54.506616 0 0 0 + 29000 0.63920796 3969 0.63917798 54.498871 0 0 0 + 29100 0.63913063 3969 0.63910065 54.492278 0 0 0 + 29200 0.63890814 3969 0.63887816 54.473308 0 0 0 + 29300 0.63873067 3969 0.6387007 54.458177 0 0 0 + 29400 0.63840257 3969 0.63837262 54.430203 0 0 0 + 29500 0.63807922 3969 0.63804929 54.402634 0 0 0 + 29600 0.63770182 3969 0.6376719 54.370457 0 0 0 + 29700 0.63751938 3969 0.63748947 54.354902 0 0 0 + 29800 0.63718975 3969 0.63715986 54.326798 0 0 0 + 29900 0.63701724 3969 0.63698736 54.31209 0 0 0 + 30000 0.63695501 3969 0.63692513 54.306784 0 0 0 + 30100 0.63688632 3969 0.63685644 54.300927 0 0 0 + 30200 0.63656586 3969 0.636536 54.273606 0 0 0 + 30300 0.63631399 3969 0.63628413 54.25213 0 0 0 + 30400 0.63628167 3969 0.63625182 54.249376 0 0 0 + 30500 0.63606824 3969 0.6360384 54.231178 0 0 0 + 30600 0.63605195 3969 0.63602211 54.22979 0 0 0 + 30700 0.63596734 3969 0.6359375 54.222575 0 0 0 + 30800 0.63561953 3969 0.63558971 54.192921 0 0 0 + 30900 0.63544334 3969 0.63541353 54.177899 0 0 0 + 31000 0.63522544 3969 0.63519564 54.159321 0 0 0 + 31100 0.6351288 3969 0.63509901 54.151082 0 0 0 + 31200 0.63499354 3969 0.63496375 54.139549 0 0 0 + 31300 0.63474243 3969 0.63471266 54.11814 0 0 0 + 31400 0.63462563 3969 0.63459586 54.108182 0 0 0 + 31500 0.63442227 3969 0.63439251 54.090843 0 0 0 + 31600 0.63427435 3969 0.63424459 54.078231 0 0 0 + 31700 0.63417117 3969 0.63414142 54.069434 0 0 0 + 31800 0.63409159 3969 0.63406184 54.062649 0 0 0 + 31900 0.63396679 3969 0.63393705 54.052009 0 0 0 + 32000 0.63379876 3969 0.63376903 54.037683 0 0 0 + 32100 0.63366817 3969 0.63363844 54.026548 0 0 0 + 32200 0.63353241 3969 0.63350269 54.014973 0 0 0 + 32300 0.63342578 3969 0.63339606 54.005882 0 0 0 + 32400 0.63337394 3969 0.63334423 54.001462 0 0 0 + 32500 0.63324144 3969 0.63321173 53.990165 0 0 0 + 32600 0.63310113 3969 0.63307143 53.978202 0 0 0 + 32700 0.63294149 3969 0.6329118 53.964592 0 0 0 + 32800 0.63259693 3969 0.63256726 53.935214 0 0 0 + 32900 0.63245668 3969 0.63242701 53.923256 0 0 0 + 33000 0.6324026 3969 0.63237293 53.918646 0 0 0 + 33100 0.63222205 3969 0.63219239 53.903252 0 0 0 + 33200 0.63205376 3969 0.63202411 53.888904 0 0 0 + 33300 0.63174347 3969 0.63171383 53.862448 0 0 0 + 33400 0.63171305 3969 0.63168342 53.859855 0 0 0 + 33500 0.63131769 3969 0.63128807 53.826146 0 0 0 + 33600 0.63109597 3969 0.63106636 53.807242 0 0 0 + 33700 0.63093364 3969 0.63090404 53.793402 0 0 0 + 33800 0.63087973 3969 0.63085014 53.788806 0 0 0 + 33900 0.63072852 3969 0.63069893 53.775914 0 0 0 + 34000 0.63059693 3969 0.63056735 53.764694 0 0 0 + 34100 0.63049206 3969 0.63046249 53.755753 0 0 0 + 34200 0.63034719 3969 0.63031762 53.743401 0 0 0 + 34300 0.63026617 3969 0.63023661 53.736494 0 0 0 + 34400 0.63018731 3969 0.63015775 53.72977 0 0 0 + 34500 0.6300594 3969 0.63002984 53.718865 0 0 0 + 34600 0.62995431 3969 0.62992475 53.709904 0 0 0 + 34700 0.62984886 3969 0.62981931 53.700914 0 0 0 + 34800 0.62972614 3969 0.62969659 53.69045 0 0 0 + 34900 0.62962855 3969 0.62959901 53.68213 0 0 0 + 35000 0.62960524 3969 0.6295757 53.680143 0 0 0 + 35100 0.62950268 3969 0.62947315 53.671398 0 0 0 + 35200 0.6294079 3969 0.62937837 53.663317 0 0 0 + 35300 0.6292272 3969 0.62919768 53.647911 0 0 0 + 35400 0.62909492 3969 0.62906541 53.636633 0 0 0 + 35500 0.62872709 3969 0.6286976 53.605272 0 0 0 + 35600 0.62861162 3969 0.62858213 53.595427 0 0 0 + 35700 0.6283015 3969 0.62827202 53.568986 0 0 0 + 35800 0.62828877 3969 0.62825929 53.5679 0 0 0 + 35900 0.62806319 3969 0.62803372 53.548667 0 0 0 + 36000 0.62796618 3969 0.62793672 53.540397 0 0 0 + 36100 0.62783101 3969 0.62780155 53.528872 0 0 0 + 36200 0.62773248 3969 0.62770303 53.520472 0 0 0 + 36300 0.62742807 3969 0.62739864 53.494518 0 0 0 + 36400 0.62700323 3969 0.62697382 53.458295 0 0 0 + 36500 0.62686509 3969 0.62683568 53.446518 0 0 0 + 36600 0.62666666 3969 0.62663726 53.429599 0 0 0 + 36700 0.62643423 3969 0.62640484 53.409782 0 0 0 + 36800 0.62625042 3969 0.62622104 53.394111 0 0 0 + 36900 0.62600472 3969 0.62597535 53.373163 0 0 0 + 37000 0.62592898 3969 0.62589961 53.366705 0 0 0 + 37100 0.62570824 3969 0.62567889 53.347885 0 0 0 + 37200 0.62563637 3969 0.62560702 53.341757 0 0 0 + 37300 0.62544303 3969 0.62541369 53.325272 0 0 0 + 37400 0.62520832 3969 0.62517899 53.305261 0 0 0 + 37500 0.62490703 3969 0.62487771 53.279573 0 0 0 + 37600 0.6247067 3969 0.6246774 53.262493 0 0 0 + 37700 0.62455953 3969 0.62453023 53.249945 0 0 0 + 37800 0.62452233 3969 0.62449303 53.246774 0 0 0 + 37900 0.624417 3969 0.62438771 53.237794 0 0 0 + 38000 0.62427231 3969 0.62424302 53.225457 0 0 0 + 38100 0.62418507 3969 0.62415579 53.218019 0 0 0 + 38200 0.62404376 3969 0.62401448 53.205971 0 0 0 + 38300 0.62387501 3969 0.62384574 53.191583 0 0 0 + 38400 0.62360533 3969 0.62357607 53.16859 0 0 0 + 38500 0.62354562 3969 0.62351637 53.1635 0 0 0 + 38600 0.62337088 3969 0.62334164 53.148602 0 0 0 + 38700 0.62326079 3969 0.62323155 53.139215 0 0 0 + 38800 0.62318056 3969 0.62315132 53.132374 0 0 0 + 38900 0.6230786 3969 0.62304937 53.123682 0 0 0 + 39000 0.62296011 3969 0.62293088 53.113579 0 0 0 + 39100 0.62287001 3969 0.62284078 53.105897 0 0 0 + 39200 0.62263897 3969 0.62260976 53.086198 0 0 0 + 39300 0.62252359 3969 0.62249439 53.076362 0 0 0 + 39400 0.62241437 3969 0.62238517 53.067049 0 0 0 + 39500 0.6223609 3969 0.6223317 53.06249 0 0 0 + 39600 0.62212688 3969 0.62209769 53.042537 0 0 0 + 39700 0.62201961 3969 0.62199043 53.033392 0 0 0 + 39800 0.62198795 3969 0.62195877 53.030692 0 0 0 + 39900 0.62196834 3969 0.62193916 53.029021 0 0 0 + 40000 0.6218094 3969 0.62178023 53.015469 0 0 0 + 40100 0.6215866 3969 0.62155744 52.996473 0 0 0 + 40200 0.62146558 3969 0.62143643 52.986156 0 0 0 + 40300 0.62137764 3969 0.62134849 52.978658 0 0 0 + 40400 0.62133186 3969 0.62130271 52.974754 0 0 0 + 40500 0.62111418 3969 0.62108504 52.956195 0 0 0 + 40600 0.62101535 3969 0.62098622 52.947769 0 0 0 + 40700 0.62081247 3969 0.62078335 52.930471 0 0 0 + 40800 0.62047613 3969 0.62044702 52.901795 0 0 0 + 40900 0.62037069 3969 0.62034159 52.892805 0 0 0 + 41000 0.62012613 3969 0.62009703 52.871953 0 0 0 + 41100 0.61995566 3969 0.61992657 52.857419 0 0 0 + 41200 0.61971714 3969 0.61968807 52.837083 0 0 0 + 41300 0.61966879 3969 0.61963972 52.832961 0 0 0 + 41400 0.61961767 3969 0.6195886 52.828602 0 0 0 + 41500 0.61949527 3969 0.6194662 52.818166 0 0 0 + 41600 0.61944917 3969 0.61942011 52.814237 0 0 0 + 41700 0.61918171 3969 0.61915267 52.791433 0 0 0 + 41800 0.61906162 3969 0.61903257 52.781193 0 0 0 + 41900 0.6189932 3969 0.61896416 52.77536 0 0 0 + 42000 0.61877139 3969 0.61874237 52.756449 0 0 0 + 42100 0.61869222 3969 0.6186632 52.749699 0 0 0 + 42200 0.61867075 3969 0.61864173 52.747868 0 0 0 + 42300 0.61856182 3969 0.6185328 52.738581 0 0 0 + 42400 0.61832648 3969 0.61829747 52.718515 0 0 0 + 42500 0.61815582 3969 0.61812682 52.703966 0 0 0 + 42600 0.61801373 3969 0.61798474 52.691851 0 0 0 + 42700 0.61787582 3969 0.61784684 52.680093 0 0 0 + 42800 0.61769691 3969 0.61766793 52.664838 0 0 0 + 42900 0.61755081 3969 0.61752184 52.652382 0 0 0 + 43000 0.61742325 3969 0.61739429 52.641506 0 0 0 + 43100 0.61737105 3969 0.61734208 52.637055 0 0 0 + 43200 0.61728809 3969 0.61725914 52.629983 0 0 0 + 43300 0.61717888 3969 0.61714992 52.620671 0 0 0 + 43400 0.61714621 3969 0.61711726 52.617886 0 0 0 + 43500 0.617032 3969 0.61700306 52.608149 0 0 0 + 43600 0.61695069 3969 0.61692175 52.601216 0 0 0 + 43700 0.61680974 3969 0.6167808 52.589198 0 0 0 + 43800 0.6165914 3969 0.61656247 52.570583 0 0 0 + 43900 0.61644498 3969 0.61641606 52.558099 0 0 0 + 44000 0.61624605 3969 0.61621714 52.541138 0 0 0 + 44100 0.61605498 3969 0.61602608 52.524848 0 0 0 + 44200 0.61603649 3969 0.61600759 52.523271 0 0 0 + 44300 0.61588387 3969 0.61585498 52.510259 0 0 0 + 44400 0.61570808 3969 0.61567919 52.495271 0 0 0 + 44500 0.61556942 3969 0.61554054 52.483449 0 0 0 + 44600 0.61532261 3969 0.61529375 52.462406 0 0 0 + 44700 0.61510005 3969 0.6150712 52.443431 0 0 0 + 44800 0.6149233 3969 0.61489445 52.428361 0 0 0 + 44900 0.61491162 3969 0.61488277 52.427365 0 0 0 + 45000 0.61483931 3969 0.61481046 52.421199 0 0 0 + 45100 0.61468886 3969 0.61466002 52.408372 0 0 0 + 45200 0.61442491 3969 0.61439609 52.385868 0 0 0 + 45300 0.61428911 3969 0.6142603 52.37429 0 0 0 + 45400 0.61399317 3969 0.61396436 52.349057 0 0 0 + 45500 0.61395633 3969 0.61392752 52.345916 0 0 0 + 45600 0.61377471 3969 0.61374592 52.330432 0 0 0 + 45700 0.61364293 3969 0.61361414 52.319196 0 0 0 + 45800 0.61344512 3969 0.61341634 52.302331 0 0 0 + 45900 0.61341863 3969 0.61338985 52.300073 0 0 0 + 46000 0.61330177 3969 0.61327299 52.290109 0 0 0 + 46100 0.61327106 3969 0.61324229 52.287491 0 0 0 + 46200 0.61317097 3969 0.61314221 52.278957 0 0 0 + 46300 0.61317049 3969 0.61314172 52.278916 0 0 0 + 46400 0.6130128 3969 0.61298404 52.265471 0 0 0 + 46500 0.6129265 3969 0.61289774 52.258113 0 0 0 + 46600 0.61287795 3969 0.61284919 52.253974 0 0 0 + 46700 0.61282126 3969 0.61279251 52.249141 0 0 0 + 46800 0.61278258 3969 0.61275383 52.245843 0 0 0 + 46900 0.61274877 3969 0.61272002 52.24296 0 0 0 + 47000 0.61274728 3969 0.61271853 52.242833 0 0 0 + 47100 0.61245886 3969 0.61243013 52.218243 0 0 0 + 47200 0.61239156 3969 0.61236284 52.212505 0 0 0 + 47300 0.61229827 3969 0.61226954 52.20455 0 0 0 + 47400 0.61207937 3969 0.61205066 52.185887 0 0 0 + 47500 0.61194794 3969 0.61191923 52.174681 0 0 0 + 47600 0.61180987 3969 0.61178117 52.162909 0 0 0 + 47700 0.61176976 3969 0.61174106 52.159489 0 0 0 + 47800 0.61165104 3969 0.61162235 52.149368 0 0 0 + 47900 0.61141988 3969 0.6113912 52.129659 0 0 0 + 48000 0.61137748 3969 0.6113488 52.126044 0 0 0 + 48100 0.61121252 3969 0.61118384 52.111979 0 0 0 + 48200 0.61117455 3969 0.61114588 52.108742 0 0 0 + 48300 0.61111136 3969 0.61108269 52.103355 0 0 0 + 48400 0.61093646 3969 0.6109078 52.088443 0 0 0 + 48500 0.61067331 3969 0.61064466 52.066006 0 0 0 + 48600 0.61043694 3969 0.6104083 52.045854 0 0 0 + 48700 0.61026778 3969 0.61023915 52.031431 0 0 0 + 48800 0.61016372 3969 0.6101351 52.022559 0 0 0 + 48900 0.61011765 3969 0.61008903 52.018631 0 0 0 + 49000 0.60997107 3969 0.60994245 52.006133 0 0 0 + 49100 0.60993922 3969 0.60991061 52.003418 0 0 0 + 49200 0.60975505 3969 0.60972645 51.987716 0 0 0 + 49300 0.60974829 3969 0.60971969 51.98714 0 0 0 + 49400 0.60957382 3969 0.60954522 51.972264 0 0 0 + 49500 0.60955235 3969 0.60952375 51.970433 0 0 0 + 49600 0.60943752 3969 0.60940893 51.960643 0 0 0 + 49700 0.60933561 3969 0.60930703 51.951954 0 0 0 + 49800 0.60927605 3969 0.60924747 51.946876 0 0 0 + 49900 0.60916151 3969 0.60913293 51.93711 0 0 0 + 50000 0.60916151 3969 0.60913293 51.93711 0 0 0 +Loop time of 78.2941 on 1 procs for 50000 steps with 21316 atoms + +Pair time (%) = 0 (0) +Neigh time (%) = 53.0985 (67.8193) +Comm time (%) = 6.29667 (8.04233) +Outpt time (%) = 0.0304518 (0.0388941) +Other time (%) = 18.8685 (24.0995) + +Nlocal: 21316 ave 21316 max 21316 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 50000 +Dangerous builds = 0 diff --git a/examples/srd/log.srd.pure.18Feb13.linux.4 b/examples/srd/log.srd.pure.18Feb13.linux.4 new file mode 100644 index 000000000..4bfcf21ee --- /dev/null +++ b/examples/srd/log.srd.pure.18Feb13.linux.4 @@ -0,0 +1,592 @@ +LAMMPS (18 Feb 2013) +# 2d SRD only test + +units lj +atom_style atomic +atom_modify first empty +dimension 2 + +# create box with big lattice + +lattice sq 0.4 +Lattice spacing in x,y,z = 1.58114 1.58114 1.58114 +region box block 0 10 0 10 -0.5 0.5 +create_box 1 box +Created orthogonal box = (0 0 -0.790569) to (15.8114 15.8114 0.790569) + 2 by 2 by 1 MPI processor grid + +# add SRD particles as hi density lattice + +lattice sq 0.4 +Lattice spacing in x,y,z = 1.58114 1.58114 1.58114 +region plane block 0 10 0 10 -0.001 0.001 +lattice sq 85.0 +Lattice spacing in x,y,z = 0.108465 0.108465 0.108465 +create_atoms 1 region plane +Created 21316 atoms + +group empty type 2 +0 atoms in group empty + +mass 1 0.01 +velocity all create 1.0 593849 loop geom + +# settings - need dummy empty group to enable no communication + +neighbor 0.3 bin +neigh_modify delay 1 every 1 check no + +communicate single group empty + +# timestep is big and SRD frequency is 1 + +timestep 0.02 + +fix 1 all srd 1 NULL 1.0 0.25 49894 collision slip +fix 2 all enforce2d + +# diagnostics + +thermo_style custom step temp f_1[7] etotal press f_1[3] f_1[4] f_1[6] +thermo 100 + +#dump 1 all atom 250 dump.srd.pure + +#dump 1 all image 250 image.*.jpg type type zoom 1.6 adiam 0.2 +#dump_modify 1 pad 4 + +run 50000 +SRD info: + SRD/big particles = 21316 0 + big particle diameter max/min = 0 1e+20 + SRD temperature & lamda = 1 0.2 + SRD max distance & max velocity = 0.8 40 + SRD grid counts: 63 63 1 + SRD grid size: request, actual (xyz) = 0.25, 0.250974 0.250974 1.58114 + SRD per actual grid cell = 5.37062 + SRD viscosity = 0.439647 + big/SRD mass density ratio = 0 + # of rescaled SRD velocities = 0 + ave/max all velocity = 13.2735 24.2873 +Memory usage per processor = 1.34975 Mbytes +Step Temp 1[7] TotEng Press 1[3] 1[4] 1[6] + 0 1 0 0.99995309 85.26 0 0 0 + 100 0.97718565 3969 0.97713981 83.314849 0 0 0 + 200 0.95953504 3969 0.95949002 81.809957 0 0 0 + 300 0.94384163 3969 0.94379735 80.471937 0 0 0 + 400 0.93018267 3969 0.93013903 79.307374 0 0 0 + 500 0.9189656 3969 0.91892248 78.351007 0 0 0 + 600 0.90794939 3969 0.9079068 77.411765 0 0 0 + 700 0.899123 3969 0.89908081 76.659227 0 0 0 + 800 0.89045828 3969 0.89041651 75.920473 0 0 0 + 900 0.88189664 3969 0.88185527 75.190507 0 0 0 + 1000 0.87511065 3969 0.87506959 74.611934 0 0 0 + 1100 0.86844868 3969 0.86840794 74.043934 0 0 0 + 1200 0.86236759 3969 0.86232713 73.52546 0 0 0 + 1300 0.85644064 3969 0.85640047 73.020129 0 0 0 + 1400 0.85088468 3969 0.85084476 72.546428 0 0 0 + 1500 0.84573938 3969 0.8456997 72.107739 0 0 0 + 1600 0.84169541 3969 0.84165592 71.76295 0 0 0 + 1700 0.83686816 3969 0.8368289 71.351379 0 0 0 + 1800 0.83199161 3969 0.83195258 70.935605 0 0 0 + 1900 0.82774228 3969 0.82770345 70.573307 0 0 0 + 2000 0.82446049 3969 0.82442181 70.293501 0 0 0 + 2100 0.82065145 3969 0.82061295 69.968743 0 0 0 + 2200 0.81761922 3969 0.81758087 69.710215 0 0 0 + 2300 0.81355286 3969 0.8135147 69.363517 0 0 0 + 2400 0.81040375 3969 0.81036573 69.095024 0 0 0 + 2500 0.80651947 3969 0.80648164 68.76385 0 0 0 + 2600 0.80304949 3969 0.80301181 68.467999 0 0 0 + 2700 0.80027966 3969 0.80024211 68.231843 0 0 0 + 2800 0.79726989 3969 0.79723248 67.97523 0 0 0 + 2900 0.79526953 3969 0.79523222 67.80468 0 0 0 + 3000 0.79213985 3969 0.79210268 67.537843 0 0 0 + 3100 0.79008514 3969 0.79004808 67.362659 0 0 0 + 3200 0.78760949 3969 0.78757254 67.151585 0 0 0 + 3300 0.78482758 3969 0.78479077 66.9144 0 0 0 + 3400 0.78225219 3969 0.7822155 66.694822 0 0 0 + 3500 0.78019518 3969 0.78015858 66.519441 0 0 0 + 3600 0.7782201 3969 0.77818359 66.351045 0 0 0 + 3700 0.77626555 3969 0.77622913 66.184401 0 0 0 + 3800 0.77429464 3969 0.77425832 66.016361 0 0 0 + 3900 0.7728635 3969 0.77282724 65.894342 0 0 0 + 4000 0.7712408 3969 0.77120462 65.75599 0 0 0 + 4100 0.76928811 3969 0.76925202 65.589504 0 0 0 + 4200 0.76768117 3969 0.76764516 65.452497 0 0 0 + 4300 0.76576395 3969 0.76572802 65.289034 0 0 0 + 4400 0.76375476 3969 0.76371893 65.117731 0 0 0 + 4500 0.76222055 3969 0.76218479 64.986924 0 0 0 + 4600 0.76007803 3969 0.76004237 64.804252 0 0 0 + 4700 0.75921155 3969 0.75917594 64.730377 0 0 0 + 4800 0.75699084 3969 0.75695533 64.541039 0 0 0 + 4900 0.75590428 3969 0.75586882 64.448399 0 0 0 + 5000 0.75435525 3969 0.75431986 64.316328 0 0 0 + 5100 0.75321236 3969 0.75317702 64.218885 0 0 0 + 5200 0.75149329 3969 0.75145803 64.072318 0 0 0 + 5300 0.75021518 3969 0.75017998 63.963346 0 0 0 + 5400 0.74896944 3969 0.74893431 63.857135 0 0 0 + 5500 0.74803999 3969 0.7480049 63.77789 0 0 0 + 5600 0.74682425 3969 0.74678921 63.674235 0 0 0 + 5700 0.74538141 3969 0.74534644 63.551219 0 0 0 + 5800 0.74422962 3969 0.7441947 63.453017 0 0 0 + 5900 0.74302505 3969 0.74299019 63.350315 0 0 0 + 6000 0.74217352 3969 0.7421387 63.277714 0 0 0 + 6100 0.74078678 3969 0.74075203 63.159481 0 0 0 + 6200 0.739958 3969 0.73992329 63.088819 0 0 0 + 6300 0.73890324 3969 0.73886857 62.99889 0 0 0 + 6400 0.73797632 3969 0.7379417 62.919861 0 0 0 + 6500 0.73673324 3969 0.73669868 62.813876 0 0 0 + 6600 0.73524807 3969 0.73521357 62.68725 0 0 0 + 6700 0.7346391 3969 0.73460463 62.635329 0 0 0 + 6800 0.7340287 3969 0.73399426 62.583287 0 0 0 + 6900 0.73290368 3969 0.73286929 62.487368 0 0 0 + 7000 0.73151896 3969 0.73148464 62.369306 0 0 0 + 7100 0.73046934 3969 0.73043508 62.279816 0 0 0 + 7200 0.72978249 3969 0.72974825 62.221255 0 0 0 + 7300 0.72904672 3969 0.72901252 62.158524 0 0 0 + 7400 0.72750419 3969 0.72747006 62.027007 0 0 0 + 7500 0.72653468 3969 0.7265006 61.944347 0 0 0 + 7600 0.72550494 3969 0.7254709 61.856551 0 0 0 + 7700 0.72471922 3969 0.72468522 61.78956 0 0 0 + 7800 0.72383974 3969 0.72380578 61.714576 0 0 0 + 7900 0.72339042 3969 0.72335648 61.676267 0 0 0 + 8000 0.72234373 3969 0.72230984 61.587026 0 0 0 + 8100 0.72129682 3969 0.72126298 61.497767 0 0 0 + 8200 0.72035897 3969 0.72032517 61.417806 0 0 0 + 8300 0.71979135 3969 0.71975759 61.369411 0 0 0 + 8400 0.71879249 3969 0.71875877 61.284248 0 0 0 + 8500 0.71785366 3969 0.71781999 61.204203 0 0 0 + 8600 0.71701667 3969 0.71698304 61.132842 0 0 0 + 8700 0.7163799 3969 0.7163463 61.078551 0 0 0 + 8800 0.71540296 3969 0.7153694 60.995257 0 0 0 + 8900 0.71489712 3969 0.71486358 60.952128 0 0 0 + 9000 0.71448035 3969 0.71444683 60.916594 0 0 0 + 9100 0.71381957 3969 0.71378609 60.860257 0 0 0 + 9200 0.71296295 3969 0.71292951 60.787221 0 0 0 + 9300 0.71189217 3969 0.71185878 60.695927 0 0 0 + 9400 0.71155448 3969 0.7115211 60.667135 0 0 0 + 9500 0.7110724 3969 0.71103904 60.626033 0 0 0 + 9600 0.71043529 3969 0.71040196 60.571713 0 0 0 + 9700 0.70974212 3969 0.70970882 60.512613 0 0 0 + 9800 0.70935748 3969 0.7093242 60.479818 0 0 0 + 9900 0.7084486 3969 0.70841537 60.402328 0 0 0 + 10000 0.70745341 3969 0.70742022 60.317478 0 0 0 + 10100 0.70643293 3969 0.70639979 60.230472 0 0 0 + 10200 0.70559254 3969 0.70555944 60.15882 0 0 0 + 10300 0.7049339 3969 0.70490083 60.102664 0 0 0 + 10400 0.70431385 3969 0.70428081 60.049799 0 0 0 + 10500 0.70294878 3969 0.7029158 59.933413 0 0 0 + 10600 0.70243835 3969 0.7024054 59.889894 0 0 0 + 10700 0.70193087 3969 0.70189794 59.846626 0 0 0 + 10800 0.70161389 3969 0.70158097 59.8196 0 0 0 + 10900 0.70080406 3969 0.70077119 59.750554 0 0 0 + 11000 0.69974669 3969 0.69971386 59.660402 0 0 0 + 11100 0.69878826 3969 0.69875548 59.578687 0 0 0 + 11200 0.69826344 3969 0.69823069 59.533941 0 0 0 + 11300 0.69764402 3969 0.69761129 59.481129 0 0 0 + 11400 0.69716662 3969 0.69713391 59.440426 0 0 0 + 11500 0.6966999 3969 0.69666721 59.400633 0 0 0 + 11600 0.69612901 3969 0.69609635 59.351959 0 0 0 + 11700 0.69564575 3969 0.69561312 59.310757 0 0 0 + 11800 0.69530101 3969 0.69526839 59.281364 0 0 0 + 11900 0.69455575 3969 0.69452317 59.217823 0 0 0 + 12000 0.6940431 3969 0.69401054 59.174114 0 0 0 + 12100 0.69326229 3969 0.69322977 59.107543 0 0 0 + 12200 0.69280124 3969 0.69276874 59.068234 0 0 0 + 12300 0.69224695 3969 0.69221447 59.020975 0 0 0 + 12400 0.69170613 3969 0.69167368 58.974865 0 0 0 + 12500 0.69116688 3969 0.69113446 58.928888 0 0 0 + 12600 0.69050123 3969 0.69046884 58.872135 0 0 0 + 12700 0.68990938 3969 0.68987701 58.821674 0 0 0 + 12800 0.68922214 3969 0.68918981 58.76308 0 0 0 + 12900 0.68876403 3969 0.68873172 58.724021 0 0 0 + 13000 0.68856457 3969 0.68853227 58.707015 0 0 0 + 13100 0.68808228 3969 0.68805 58.665895 0 0 0 + 13200 0.68725847 3969 0.68722623 58.595657 0 0 0 + 13300 0.68682638 3969 0.68679416 58.558817 0 0 0 + 13400 0.68628971 3969 0.68625752 58.513061 0 0 0 + 13500 0.68588722 3969 0.68585504 58.478744 0 0 0 + 13600 0.68536377 3969 0.68533161 58.434115 0 0 0 + 13700 0.68497579 3969 0.68494366 58.401036 0 0 0 + 13800 0.68445738 3969 0.68442527 58.356836 0 0 0 + 13900 0.68399491 3969 0.68396282 58.317406 0 0 0 + 14000 0.68368652 3969 0.68365445 58.291113 0 0 0 + 14100 0.68306655 3969 0.68303451 58.238254 0 0 0 + 14200 0.68245662 3969 0.6824246 58.186251 0 0 0 + 14300 0.68220076 3969 0.68216876 58.164437 0 0 0 + 14400 0.68187574 3969 0.68184375 58.136726 0 0 0 + 14500 0.68148965 3969 0.68145768 58.103808 0 0 0 + 14600 0.68076263 3969 0.6807307 58.041822 0 0 0 + 14700 0.6804408 3969 0.68040888 58.014383 0 0 0 + 14800 0.68027392 3969 0.68024201 58.000154 0 0 0 + 14900 0.67981514 3969 0.67978325 57.961039 0 0 0 + 15000 0.67936658 3969 0.67933471 57.922795 0 0 0 + 15100 0.67886282 3969 0.67883098 57.879844 0 0 0 + 15200 0.67842256 3969 0.67839073 57.842308 0 0 0 + 15300 0.67807501 3969 0.6780432 57.812676 0 0 0 + 15400 0.67772413 3969 0.67769234 57.782759 0 0 0 + 15500 0.67700815 3969 0.67697639 57.721715 0 0 0 + 15600 0.67660781 3969 0.67657606 57.687582 0 0 0 + 15700 0.67631589 3969 0.67628416 57.662693 0 0 0 + 15800 0.67591938 3969 0.67588767 57.628886 0 0 0 + 15900 0.67539775 3969 0.67536606 57.584412 0 0 0 + 16000 0.67507632 3969 0.67504465 57.557007 0 0 0 + 16100 0.67471659 3969 0.67468494 57.526337 0 0 0 + 16200 0.67450634 3969 0.67447469 57.50841 0 0 0 + 16300 0.67411121 3969 0.67407959 57.474722 0 0 0 + 16400 0.67358212 3969 0.67355052 57.429612 0 0 0 + 16500 0.67311432 3969 0.67308275 57.389727 0 0 0 + 16600 0.6726528 3969 0.67262124 57.350378 0 0 0 + 16700 0.67214784 3969 0.67211631 57.307325 0 0 0 + 16800 0.67170006 3969 0.67166855 57.269147 0 0 0 + 16900 0.67124668 3969 0.67121519 57.230492 0 0 0 + 17000 0.67100059 3969 0.67096912 57.209511 0 0 0 + 17100 0.67067266 3969 0.67064119 57.181551 0 0 0 + 17200 0.67002739 3969 0.66999596 57.126536 0 0 0 + 17300 0.66988013 3969 0.6698487 57.11398 0 0 0 + 17400 0.66950375 3969 0.66947234 57.081889 0 0 0 + 17500 0.66935849 3969 0.66932709 57.069505 0 0 0 + 17600 0.6691196 3969 0.66908821 57.049137 0 0 0 + 17700 0.66881645 3969 0.66878507 57.02329 0 0 0 + 17800 0.66831779 3969 0.66828644 56.980775 0 0 0 + 17900 0.66805332 3969 0.66802198 56.958226 0 0 0 + 18000 0.66777228 3969 0.66774095 56.934264 0 0 0 + 18100 0.66762561 3969 0.66759429 56.92176 0 0 0 + 18200 0.66721912 3969 0.66718782 56.887103 0 0 0 + 18300 0.66704131 3969 0.66701002 56.871943 0 0 0 + 18400 0.66656528 3969 0.666534 56.831355 0 0 0 + 18500 0.66604016 3969 0.66600892 56.786584 0 0 0 + 18600 0.6656537 3969 0.66562248 56.753635 0 0 0 + 18700 0.66523745 3969 0.66520624 56.718145 0 0 0 + 18800 0.66483802 3969 0.66480684 56.68409 0 0 0 + 18900 0.66443462 3969 0.66440345 56.649696 0 0 0 + 19000 0.66381249 3969 0.66378135 56.596653 0 0 0 + 19100 0.66321195 3969 0.66318084 56.545451 0 0 0 + 19200 0.66274794 3969 0.66271685 56.50589 0 0 0 + 19300 0.66249536 3969 0.66246428 56.484354 0 0 0 + 19400 0.66218382 3969 0.66215275 56.457792 0 0 0 + 19500 0.66170226 3969 0.66167121 56.416734 0 0 0 + 19600 0.661281 3969 0.66124998 56.380818 0 0 0 + 19700 0.66099001 3969 0.660959 56.356008 0 0 0 + 19800 0.66052942 3969 0.66049843 56.316738 0 0 0 + 19900 0.65994518 3969 0.65991422 56.266926 0 0 0 + 20000 0.65941187 3969 0.65938094 56.221456 0 0 0 + 20100 0.65891248 3969 0.65888157 56.178878 0 0 0 + 20200 0.65839087 3969 0.65835998 56.134406 0 0 0 + 20300 0.65814905 3969 0.65811817 56.113788 0 0 0 + 20400 0.65766246 3969 0.6576316 56.072301 0 0 0 + 20500 0.65737725 3969 0.65734641 56.047984 0 0 0 + 20600 0.6571444 3969 0.65711357 56.028132 0 0 0 + 20700 0.65662503 3969 0.65659422 55.98385 0 0 0 + 20800 0.65649894 3969 0.65646814 55.9731 0 0 0 + 20900 0.6563538 3969 0.65632301 55.960725 0 0 0 + 21000 0.65609868 3969 0.6560679 55.938973 0 0 0 + 21100 0.65590002 3969 0.65586925 55.922036 0 0 0 + 21200 0.65571012 3969 0.65567936 55.905845 0 0 0 + 21300 0.65516582 3969 0.65513509 55.859438 0 0 0 + 21400 0.65496014 3969 0.65492941 55.841902 0 0 0 + 21500 0.65486813 3969 0.65483741 55.834057 0 0 0 + 21600 0.65455895 3969 0.65452825 55.807696 0 0 0 + 21700 0.65421097 3969 0.65418028 55.778027 0 0 0 + 21800 0.65373562 3969 0.65370495 55.737499 0 0 0 + 21900 0.65369339 3969 0.65366273 55.733899 0 0 0 + 22000 0.65355243 3969 0.65352177 55.72188 0 0 0 + 22100 0.6533673 3969 0.65333665 55.706096 0 0 0 + 22200 0.6529835 3969 0.65295286 55.673373 0 0 0 + 22300 0.65267135 3969 0.65264073 55.646759 0 0 0 + 22400 0.65256148 3969 0.65253087 55.637392 0 0 0 + 22500 0.65219392 3969 0.65216332 55.606054 0 0 0 + 22600 0.6518961 3969 0.65186552 55.580662 0 0 0 + 22700 0.65147139 3969 0.65144083 55.544451 0 0 0 + 22800 0.65127067 3969 0.65124012 55.527338 0 0 0 + 22900 0.65117597 3969 0.65114542 55.519263 0 0 0 + 23000 0.65093038 3969 0.65089984 55.498324 0 0 0 + 23100 0.6507892 3969 0.65075867 55.486287 0 0 0 + 23200 0.65062582 3969 0.65059529 55.472357 0 0 0 + 23300 0.65041318 3969 0.65038267 55.454228 0 0 0 + 23400 0.6502303 3969 0.65019979 55.438635 0 0 0 + 23500 0.65004878 3969 0.65001829 55.423159 0 0 0 + 23600 0.64978986 3969 0.64975938 55.401084 0 0 0 + 23700 0.64954395 3969 0.64951348 55.380117 0 0 0 + 23800 0.64916896 3969 0.64913851 55.348146 0 0 0 + 23900 0.64898685 3969 0.64895641 55.332619 0 0 0 + 24000 0.64864895 3969 0.64861852 55.30381 0 0 0 + 24100 0.64840069 3969 0.64837028 55.282643 0 0 0 + 24200 0.64815591 3969 0.6481255 55.261773 0 0 0 + 24300 0.6476313 3969 0.64760092 55.217045 0 0 0 + 24400 0.64739749 3969 0.64736712 55.19711 0 0 0 + 24500 0.64725777 3969 0.6472274 55.185197 0 0 0 + 24600 0.64690762 3969 0.64687727 55.155343 0 0 0 + 24700 0.64684747 3969 0.64681712 55.150215 0 0 0 + 24800 0.64656529 3969 0.64653496 55.126157 0 0 0 + 24900 0.64646387 3969 0.64643355 55.11751 0 0 0 + 25000 0.64615323 3969 0.64612291 55.091024 0 0 0 + 25100 0.6458069 3969 0.6457766 55.061496 0 0 0 + 25200 0.64562862 3969 0.64559834 55.046297 0 0 0 + 25300 0.64527906 3969 0.64524879 55.016492 0 0 0 + 25400 0.64504242 3969 0.64501216 54.996317 0 0 0 + 25500 0.64493304 3969 0.64490279 54.986991 0 0 0 + 25600 0.64481841 3969 0.64478816 54.977218 0 0 0 + 25700 0.64469181 3969 0.64466156 54.966423 0 0 0 + 25800 0.64446888 3969 0.64443865 54.947417 0 0 0 + 25900 0.64435706 3969 0.64432683 54.937883 0 0 0 + 26000 0.64410382 3969 0.6440736 54.916292 0 0 0 + 26100 0.64394077 3969 0.64391056 54.90239 0 0 0 + 26200 0.64357493 3969 0.64354473 54.871198 0 0 0 + 26300 0.64351687 3969 0.64348668 54.866248 0 0 0 + 26400 0.64328791 3969 0.64325773 54.846727 0 0 0 + 26500 0.6430081 3969 0.64297794 54.822871 0 0 0 + 26600 0.64279607 3969 0.64276591 54.804793 0 0 0 + 26700 0.6426733 3969 0.64264315 54.794325 0 0 0 + 26800 0.64238261 3969 0.64235248 54.769542 0 0 0 + 26900 0.64229687 3969 0.64226673 54.762231 0 0 0 + 27000 0.64199016 3969 0.64196004 54.736081 0 0 0 + 27100 0.6419606 3969 0.64193049 54.733561 0 0 0 + 27200 0.64179296 3969 0.64176285 54.719267 0 0 0 + 27300 0.64141533 3969 0.64138524 54.687071 0 0 0 + 27400 0.64133441 3969 0.64130433 54.680172 0 0 0 + 27500 0.64126524 3969 0.64123515 54.674274 0 0 0 + 27600 0.64112872 3969 0.64109865 54.662635 0 0 0 + 27700 0.64067634 3969 0.64064629 54.624065 0 0 0 + 27800 0.64054549 3969 0.64051544 54.612909 0 0 0 + 27900 0.64034616 3969 0.64031612 54.595914 0 0 0 + 28000 0.64018281 3969 0.64015278 54.581987 0 0 0 + 28100 0.63979526 3969 0.63976525 54.548944 0 0 0 + 28200 0.63964098 3969 0.63961097 54.53579 0 0 0 + 28300 0.63942568 3969 0.63939568 54.517433 0 0 0 + 28400 0.63932861 3969 0.63929862 54.509157 0 0 0 + 28500 0.63907164 3969 0.63904166 54.487248 0 0 0 + 28600 0.63879613 3969 0.63876617 54.463758 0 0 0 + 28700 0.63869406 3969 0.6386641 54.455055 0 0 0 + 28800 0.63839346 3969 0.63836352 54.429427 0 0 0 + 28900 0.63819747 3969 0.63816753 54.412716 0 0 0 + 29000 0.63794787 3969 0.63791794 54.391435 0 0 0 + 29100 0.63792404 3969 0.63789412 54.389404 0 0 0 + 29200 0.63772718 3969 0.63769726 54.372619 0 0 0 + 29300 0.63759313 3969 0.63756322 54.36119 0 0 0 + 29400 0.63724766 3969 0.63721777 54.331736 0 0 0 + 29500 0.63719152 3969 0.63716162 54.326949 0 0 0 + 29600 0.63683407 3969 0.63680419 54.296473 0 0 0 + 29700 0.63661398 3969 0.63658411 54.277708 0 0 0 + 29800 0.63650065 3969 0.63647079 54.268045 0 0 0 + 29900 0.63643228 3969 0.63640242 54.262216 0 0 0 + 30000 0.63630952 3969 0.63627967 54.25175 0 0 0 + 30100 0.63602119 3969 0.63599136 54.227167 0 0 0 + 30200 0.63582866 3969 0.63579883 54.210752 0 0 0 + 30300 0.63541677 3969 0.63538696 54.175634 0 0 0 + 30400 0.63532549 3969 0.63529568 54.167851 0 0 0 + 30500 0.63524622 3969 0.63521642 54.161092 0 0 0 + 30600 0.63484878 3969 0.634819 54.127207 0 0 0 + 30700 0.63454792 3969 0.63451815 54.101556 0 0 0 + 30800 0.63433976 3969 0.63431 54.083808 0 0 0 + 30900 0.63411027 3969 0.63408052 54.064242 0 0 0 + 31000 0.63393362 3969 0.63390388 54.04918 0 0 0 + 31100 0.63387309 3969 0.63384335 54.04402 0 0 0 + 31200 0.63375226 3969 0.63372253 54.033718 0 0 0 + 31300 0.63361312 3969 0.63358339 54.021854 0 0 0 + 31400 0.63341764 3969 0.63338792 54.005188 0 0 0 + 31500 0.63318751 3969 0.63315781 53.985567 0 0 0 + 31600 0.63307343 3969 0.63304373 53.975841 0 0 0 + 31700 0.63302683 3969 0.63299713 53.971868 0 0 0 + 31800 0.63292187 3969 0.63289218 53.962919 0 0 0 + 31900 0.63275407 3969 0.63272439 53.948612 0 0 0 + 32000 0.63256276 3969 0.63253308 53.932301 0 0 0 + 32100 0.63247971 3969 0.63245004 53.92522 0 0 0 + 32200 0.63214509 3969 0.63211544 53.896691 0 0 0 + 32300 0.63198384 3969 0.63195419 53.882942 0 0 0 + 32400 0.63181764 3969 0.631788 53.868772 0 0 0 + 32500 0.63161691 3969 0.63158728 53.851658 0 0 0 + 32600 0.63137513 3969 0.63134551 53.831043 0 0 0 + 32700 0.63098619 3969 0.63095659 53.797882 0 0 0 + 32800 0.63086517 3969 0.63083557 53.787564 0 0 0 + 32900 0.6307391 3969 0.63070951 53.776816 0 0 0 + 33000 0.63047309 3969 0.63044351 53.754136 0 0 0 + 33100 0.6303599 3969 0.63033033 53.744485 0 0 0 + 33200 0.63029797 3969 0.6302684 53.739205 0 0 0 + 33300 0.6300122 3969 0.62998264 53.71484 0 0 0 + 33400 0.62967885 3969 0.62964931 53.686419 0 0 0 + 33500 0.62941933 3969 0.6293898 53.664292 0 0 0 + 33600 0.62921968 3969 0.62919016 53.64727 0 0 0 + 33700 0.62911311 3969 0.6290836 53.638184 0 0 0 + 33800 0.62901477 3969 0.62898526 53.629799 0 0 0 + 33900 0.62887056 3969 0.62884106 53.617504 0 0 0 + 34000 0.62864697 3969 0.62861748 53.59844 0 0 0 + 34100 0.62837031 3969 0.62834083 53.574853 0 0 0 + 34200 0.62820347 3969 0.628174 53.560628 0 0 0 + 34300 0.62795578 3969 0.62792632 53.539509 0 0 0 + 34400 0.6277976 3969 0.62776815 53.526024 0 0 0 + 34500 0.62768601 3969 0.62765656 53.516509 0 0 0 + 34600 0.62757449 3969 0.62754505 53.507001 0 0 0 + 34700 0.62724194 3969 0.62721251 53.478648 0 0 0 + 34800 0.62722131 3969 0.62719188 53.476889 0 0 0 + 34900 0.62693409 3969 0.62690468 53.452401 0 0 0 + 35000 0.62688549 3969 0.62685608 53.448257 0 0 0 + 35100 0.62671249 3969 0.62668309 53.433507 0 0 0 + 35200 0.62655205 3969 0.62652266 53.419828 0 0 0 + 35300 0.6264189 3969 0.62638951 53.408476 0 0 0 + 35400 0.62622151 3969 0.62619213 53.391646 0 0 0 + 35500 0.62610494 3969 0.62607557 53.381707 0 0 0 + 35600 0.62588821 3969 0.62585884 53.363229 0 0 0 + 35700 0.62580144 3969 0.62577208 53.355831 0 0 0 + 35800 0.62575901 3969 0.62572965 53.352213 0 0 0 + 35900 0.62557251 3969 0.62554316 53.336312 0 0 0 + 36000 0.62549308 3969 0.62546374 53.32954 0 0 0 + 36100 0.62536683 3969 0.62533749 53.318776 0 0 0 + 36200 0.62528628 3969 0.62525695 53.311909 0 0 0 + 36300 0.6251794 3969 0.62515007 53.302796 0 0 0 + 36400 0.6251418 3969 0.62511247 53.29959 0 0 0 + 36500 0.62493037 3969 0.62490105 53.281563 0 0 0 + 36600 0.624863 3969 0.62483368 53.275819 0 0 0 + 36700 0.62467393 3969 0.62464463 53.259699 0 0 0 + 36800 0.62457034 3969 0.62454104 53.250867 0 0 0 + 36900 0.62447 3969 0.62444071 53.242312 0 0 0 + 37000 0.62425818 3969 0.62422889 53.224252 0 0 0 + 37100 0.62412161 3969 0.62409233 53.212608 0 0 0 + 37200 0.6239237 3969 0.62389443 53.195735 0 0 0 + 37300 0.62381856 3969 0.62378929 53.18677 0 0 0 + 37400 0.62364649 3969 0.62361723 53.1721 0 0 0 + 37500 0.62350328 3969 0.62347403 53.159889 0 0 0 + 37600 0.62329823 3969 0.62326899 53.142407 0 0 0 + 37700 0.62319599 3969 0.62316675 53.13369 0 0 0 + 37800 0.62300969 3969 0.62298046 53.117806 0 0 0 + 37900 0.62298745 3969 0.62295822 53.11591 0 0 0 + 38000 0.62288071 3969 0.62285149 53.106809 0 0 0 + 38100 0.62277781 3969 0.6227486 53.098036 0 0 0 + 38200 0.62262306 3969 0.62259385 53.084842 0 0 0 + 38300 0.62258631 3969 0.6225571 53.081709 0 0 0 + 38400 0.62241258 3969 0.62238338 53.066896 0 0 0 + 38500 0.62232901 3969 0.62229981 53.059771 0 0 0 + 38600 0.62209414 3969 0.62206495 53.039746 0 0 0 + 38700 0.62198583 3969 0.62195665 53.030512 0 0 0 + 38800 0.62193929 3969 0.62191011 53.026544 0 0 0 + 38900 0.6219005 3969 0.62187133 53.023237 0 0 0 + 39000 0.62186582 3969 0.62183665 53.02028 0 0 0 + 39100 0.62148863 3969 0.62145947 52.988121 0 0 0 + 39200 0.6214157 3969 0.62138654 52.981902 0 0 0 + 39300 0.62112648 3969 0.62109734 52.957243 0 0 0 + 39400 0.62102762 3969 0.62099849 52.948815 0 0 0 + 39500 0.62099384 3969 0.62096471 52.945935 0 0 0 + 39600 0.62099124 3969 0.62096211 52.945714 0 0 0 + 39700 0.62087277 3969 0.62084364 52.935613 0 0 0 + 39800 0.62082069 3969 0.62079157 52.931172 0 0 0 + 39900 0.62066734 3969 0.62063822 52.918098 0 0 0 + 40000 0.62059041 3969 0.6205613 52.911539 0 0 0 + 40100 0.62037539 3969 0.62034629 52.893206 0 0 0 + 40200 0.62028652 3969 0.62025742 52.885628 0 0 0 + 40300 0.61993787 3969 0.61990879 52.855903 0 0 0 + 40400 0.6199048 3969 0.61987572 52.853083 0 0 0 + 40500 0.61963826 3969 0.61960919 52.830358 0 0 0 + 40600 0.61939545 3969 0.61936639 52.809656 0 0 0 + 40700 0.61924453 3969 0.61921548 52.796789 0 0 0 + 40800 0.61895756 3969 0.61892852 52.772321 0 0 0 + 40900 0.61893158 3969 0.61890255 52.770107 0 0 0 + 41000 0.61881644 3969 0.61878741 52.76029 0 0 0 + 41100 0.61853292 3969 0.6185039 52.736117 0 0 0 + 41200 0.61843248 3969 0.61840347 52.727553 0 0 0 + 41300 0.61829248 3969 0.61826347 52.715617 0 0 0 + 41400 0.61819581 3969 0.61816681 52.707375 0 0 0 + 41500 0.61795739 3969 0.6179284 52.687047 0 0 0 + 41600 0.61790176 3969 0.61787277 52.682304 0 0 0 + 41700 0.61765083 3969 0.61762185 52.660909 0 0 0 + 41800 0.61765083 3969 0.61762185 52.660909 0 0 0 + 41900 0.61754413 3969 0.61751515 52.651812 0 0 0 + 42000 0.61735158 3969 0.61732262 52.635396 0 0 0 + 42100 0.61720977 3969 0.61718082 52.623305 0 0 0 + 42200 0.61710086 3969 0.61707191 52.614019 0 0 0 + 42300 0.61694273 3969 0.61691379 52.600537 0 0 0 + 42400 0.61688295 3969 0.61685401 52.59544 0 0 0 + 42500 0.61674721 3969 0.61671827 52.583867 0 0 0 + 42600 0.61670138 3969 0.61667244 52.579959 0 0 0 + 42700 0.61654641 3969 0.61651749 52.566747 0 0 0 + 42800 0.61643352 3969 0.6164046 52.557122 0 0 0 + 42900 0.61629046 3969 0.61626154 52.544924 0 0 0 + 43000 0.61625351 3969 0.6162246 52.541774 0 0 0 + 43100 0.61609644 3969 0.61606754 52.528383 0 0 0 + 43200 0.61603624 3969 0.61600734 52.523249 0 0 0 + 43300 0.61585122 3969 0.61582233 52.507475 0 0 0 + 43400 0.61577858 3969 0.61574969 52.501282 0 0 0 + 43500 0.61574234 3969 0.61571345 52.498192 0 0 0 + 43600 0.61552042 3969 0.61549154 52.479271 0 0 0 + 43700 0.61543731 3969 0.61540844 52.472185 0 0 0 + 43800 0.61532233 3969 0.61529347 52.462382 0 0 0 + 43900 0.61521094 3969 0.61518207 52.452884 0 0 0 + 44000 0.61503202 3969 0.61500317 52.43763 0 0 0 + 44100 0.61487041 3969 0.61484156 52.423851 0 0 0 + 44200 0.6146746 3969 0.61464576 52.407156 0 0 0 + 44300 0.61459691 3969 0.61456808 52.400533 0 0 0 + 44400 0.61455251 3969 0.61452368 52.396747 0 0 0 + 44500 0.61434932 3969 0.6143205 52.379423 0 0 0 + 44600 0.61427578 3969 0.61424697 52.373153 0 0 0 + 44700 0.61418014 3969 0.61415133 52.364999 0 0 0 + 44800 0.61406667 3969 0.61403786 52.355324 0 0 0 + 44900 0.61389019 3969 0.61386139 52.340278 0 0 0 + 45000 0.61379434 3969 0.61376555 52.332106 0 0 0 + 45100 0.61374502 3969 0.61371623 52.327901 0 0 0 + 45200 0.61363579 3969 0.613607 52.318587 0 0 0 + 45300 0.61356913 3969 0.61354035 52.312904 0 0 0 + 45400 0.61352424 3969 0.61349546 52.309077 0 0 0 + 45500 0.61345189 3969 0.61342312 52.302909 0 0 0 + 45600 0.61328959 3969 0.61326082 52.289071 0 0 0 + 45700 0.61321458 3969 0.61318581 52.282675 0 0 0 + 45800 0.61320199 3969 0.61317322 52.281602 0 0 0 + 45900 0.61307389 3969 0.61304513 52.27068 0 0 0 + 46000 0.61292408 3969 0.61289533 52.257907 0 0 0 + 46100 0.61270512 3969 0.61267638 52.239239 0 0 0 + 46200 0.61262588 3969 0.61259714 52.232483 0 0 0 + 46300 0.61258965 3969 0.61256091 52.229394 0 0 0 + 46400 0.61245143 3969 0.6124227 52.217609 0 0 0 + 46500 0.61225679 3969 0.61222807 52.201014 0 0 0 + 46600 0.61219444 3969 0.61216572 52.195698 0 0 0 + 46700 0.61217292 3969 0.6121442 52.193863 0 0 0 + 46800 0.61216705 3969 0.61213833 52.193363 0 0 0 + 46900 0.61197172 3969 0.61194301 52.176709 0 0 0 + 47000 0.61179648 3969 0.61176778 52.161768 0 0 0 + 47100 0.61149395 3969 0.61146527 52.135974 0 0 0 + 47200 0.61147166 3969 0.61144298 52.134074 0 0 0 + 47300 0.61139658 3969 0.61136789 52.127672 0 0 0 + 47400 0.61130735 3969 0.61127867 52.120065 0 0 0 + 47500 0.61117334 3969 0.61114466 52.108639 0 0 0 + 47600 0.61112564 3969 0.61109697 52.104572 0 0 0 + 47700 0.61111135 3969 0.61108268 52.103354 0 0 0 + 47800 0.61101632 3969 0.61098766 52.095252 0 0 0 + 47900 0.61092315 3969 0.61089449 52.087308 0 0 0 + 48000 0.61092315 3969 0.61089449 52.087308 0 0 0 + 48100 0.61089893 3969 0.61087027 52.085243 0 0 0 + 48200 0.61079017 3969 0.61076152 52.07597 0 0 0 + 48300 0.61075614 3969 0.61072749 52.073069 0 0 0 + 48400 0.61061279 3969 0.61058415 52.060847 0 0 0 + 48500 0.61045186 3969 0.61042322 52.047126 0 0 0 + 48600 0.61025919 3969 0.61023056 52.030698 0 0 0 + 48700 0.61017084 3969 0.61014222 52.023166 0 0 0 + 48800 0.61001344 3969 0.60998482 52.009746 0 0 0 + 48900 0.60981881 3969 0.6097902 51.993152 0 0 0 + 49000 0.60978081 3969 0.60975221 51.989912 0 0 0 + 49100 0.60975591 3969 0.6097273 51.987789 0 0 0 + 49200 0.60975591 3969 0.6097273 51.987789 0 0 0 + 49300 0.60942643 3969 0.60939784 51.959697 0 0 0 + 49400 0.60936454 3969 0.60933595 51.95442 0 0 0 + 49500 0.60931505 3969 0.60928647 51.950201 0 0 0 + 49600 0.6092883 3969 0.60925971 51.94792 0 0 0 + 49700 0.60917557 3969 0.60914699 51.938309 0 0 0 + 49800 0.60911418 3969 0.6090856 51.933075 0 0 0 + 49900 0.60909169 3969 0.60906312 51.931158 0 0 0 + 50000 0.60904068 3969 0.60901211 51.926809 0 0 0 +Loop time of 18.3009 on 4 procs for 50000 steps with 21316 atoms + +Pair time (%) = 0 (0) +Neigh time (%) = 9.70292 (53.0188) +Comm time (%) = 3.10283 (16.9545) +Outpt time (%) = 0.021754 (0.118868) +Other time (%) = 5.4734 (29.9078) + +Nlocal: 5329 ave 5398 max 5269 min +Histogram: 2 0 0 0 0 0 0 1 0 1 +Nghost: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 50000 +Dangerous builds = 0 diff --git a/examples/tad/log.tad.0.18Feb13.linux.3 b/examples/tad/log.tad.0.18Feb13.linux.3 new file mode 100644 index 000000000..97d93ed2e --- /dev/null +++ b/examples/tad/log.tad.0.18Feb13.linux.3 @@ -0,0 +1,12877 @@ +LAMMPS (18 Feb 2013) +Processor partition = 0 +# temperature accelerated dynamics model for a single vacancy in bulk Si +# events occur when a neighboring atom diffuses to the vacant site +# run this on multiple partitions as +# mpirun -np 3 lmp_g++ -partition 3x1 -in in.tad + +units metal + +atom_style atomic +atom_modify map array +boundary p p p +atom_modify sort 0 0.0 + +# temperatures +variable tlo equal 1800.0 +variable thi equal 2400.0 + +# coordination number cutoff + +variable r equal 2.835 + +# minimization parameters + +variable etol equal 1.0e-5 +variable ftol equal 1.0e-5 +variable maxiter equal 100 +variable maxeval equal 100 +variable dmax equal 1.0e-1 + +# diamond unit cell + +variable a equal 5.431 +lattice custom $a a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25 +lattice custom 5.4310000000000000497 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25 +Lattice spacing in x,y,z = 5.431 5.431 5.431 + +region myreg block 0 4 0 4 0 4 +create_box 1 myreg +Created orthogonal box = (0 0 0) to (21.724 21.724 21.724) + 1 by 1 by 1 MPI processor grid +create_atoms 1 region myreg +Created 512 atoms + +mass 1 28.06 + +group Si type 1 +512 atoms in group Si + +velocity all create ${thi} 5287286 mom yes rot yes dist gaussian +velocity all create 2400 5287286 mom yes rot yes dist gaussian + +# make a vacancy + +group del id 300 +1 atoms in group del +delete_atoms group del +Deleted 1 atoms, new total = 511 + +pair_style sw +pair_coeff * * Si.sw Si + +thermo 10 + +fix 1 all nve +fix 2 all langevin ${thi} ${thi} 0.1 48278 +fix 2 all langevin 2400 ${thi} 0.1 48278 +fix 2 all langevin 2400 2400 0.1 48278 + +timestep 1.0e-3 +neighbor 1.0 bin +neigh_modify every 1 delay 10 check yes + +# equilibrate + +run 1000 +Memory usage per processor = 2.0318 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 2397.3877 -2211.666 0 -2053.6238 16437.395 + 10 1408.3954 -2139.6418 0 -2046.7966 19704.911 + 20 1093.6239 -2098.8191 0 -2026.7244 19039.499 + 30 1697.5623 -2125.7046 0 -2013.7967 14407.763 + 40 1432.3638 -2098.9446 0 -2004.5194 13762.586 + 50 1355.5121 -2075.899 0 -1986.54 15232.765 + 60 1740.8873 -2091.9136 0 -1977.1496 12856.126 + 70 1729.3154 -2080.3289 0 -1966.3278 13304.077 + 80 1544.9927 -2060.2808 0 -1958.4307 14545.574 + 90 1856.846 -2074.3867 0 -1951.9784 14679.213 + 100 1926.6837 -2075.6481 0 -1948.6359 15581.373 + 110 1952.0127 -2066.2941 0 -1937.6122 17867.407 + 120 2127.5273 -2070.5556 0 -1930.3033 18800.477 + 130 2263.2625 -2070.7786 0 -1921.5783 17480.258 + 140 2108.2074 -2055.1663 0 -1916.1876 18061.09 + 150 2108.0709 -2056.9914 0 -1918.0217 16185.697 + 160 2250.38 -2061.9776 0 -1913.6265 14775.208 + 170 2094.3406 -2051.5912 0 -1913.5267 15618.246 + 180 2133.2342 -2054.0585 0 -1913.43 14703.698 + 190 2167.8664 -2054.4793 0 -1911.5678 14412.634 + 200 2081.1592 -2044.2284 0 -1907.0328 16067.013 + 210 2193.7422 -2046.2424 0 -1901.6251 17491.305 + 220 2402.1726 -2058.7802 0 -1900.4225 16445.048 + 230 2236.7528 -2050.463 0 -1903.0103 15555.164 + 240 2073.9668 -2040.1169 0 -1903.3955 14943.188 + 250 2257.4854 -2050.8203 0 -1902.0008 15445.431 + 260 2315.568 -2051.1362 0 -1898.4877 16359.564 + 270 2262.0937 -2049.0576 0 -1899.9343 15948.584 + 280 2309.251 -2049.7917 0 -1897.5597 14754.994 + 290 2222.9618 -2047.2347 0 -1900.6911 14707.58 + 300 2150.8078 -2041.3575 0 -1899.5705 16172.518 + 310 2228.9047 -2040.8171 0 -1893.8817 17426.066 + 320 2376.2682 -2048.5423 0 -1891.8923 15802.606 + 330 2320.7227 -2042.4295 0 -1889.4413 16474.996 + 340 2310.4682 -2042.508 0 -1890.1957 16597.877 + 350 2466.8374 -2045.3922 0 -1882.7716 17771.513 + 360 2382.7707 -2044.9519 0 -1887.8733 16757.953 + 370 2318.9975 -2047.2097 0 -1894.3352 15267.698 + 380 2227.9435 -2038.9468 0 -1892.0748 15167.633 + 390 2241.238 -2035.6191 0 -1887.8707 16413.388 + 400 2298.3869 -2035.5143 0 -1883.9985 17573.361 + 410 2439.1094 -2041.2185 0 -1880.4259 17417.366 + 420 2438.0816 -2040.4181 0 -1879.6933 17000.799 + 430 2419.621 -2039.4524 0 -1879.9446 17277.841 + 440 2400.3962 -2036.392 0 -1878.1515 17353.749 + 450 2400.084 -2034.8541 0 -1876.6341 17301.395 + 460 2443.232 -2038.2591 0 -1877.1947 15880.125 + 470 2399.563 -2032.3026 0 -1874.117 14524.504 + 480 2379.1642 -2028.2813 0 -1871.4404 15080.571 + 490 2257.134 -2030.7105 0 -1881.9142 13267.538 + 500 2303.4365 -2033.254 0 -1881.4053 13303.626 + 510 2224.8834 -2029.9027 0 -1883.2324 15142.358 + 520 2259.6418 -2032.3898 0 -1883.4281 14426.825 + 530 2244.3528 -2036.563 0 -1888.6093 13611.835 + 540 2289.2186 -2033.577 0 -1882.6656 14593.524 + 550 2314.1805 -2030.4002 0 -1877.8432 16550.978 + 560 2434.1597 -2038.2171 0 -1877.7507 15320.174 + 570 2356.8023 -2033.9511 0 -1878.5843 15767.645 + 580 2448.0436 -2037.9988 0 -1876.6172 15958.914 + 590 2483.692 -2034.8435 0 -1871.1118 16533.816 + 600 2428.7684 -2032.2828 0 -1872.1719 17139.354 + 610 2369.1226 -2030.2599 0 -1874.081 15171.807 + 620 2351.8958 -2032.3817 0 -1877.3384 12759.907 + 630 2419.4363 -2037.1648 0 -1877.6691 12759.528 + 640 2306.8968 -2027.1601 0 -1875.0833 13699.543 + 650 2240.4669 -2023.1048 0 -1875.4073 14586.771 + 660 2303.5839 -2027.6735 0 -1875.8151 15077.465 + 670 2379.955 -2030.0505 0 -1873.1575 15633.06 + 680 2354.1404 -2030.6415 0 -1875.4502 16414.371 + 690 2427.7365 -2032.9922 0 -1872.9493 17097.223 + 700 2475.846 -2034.693 0 -1871.4786 18851.309 + 710 2456.3338 -2031.7442 0 -1869.8161 19487.645 + 720 2447.4768 -2037.4819 0 -1876.1377 17474.031 + 730 2435.1585 -2037.6942 0 -1877.162 16882.364 + 740 2391.3302 -2037.1798 0 -1879.5369 16071.534 + 750 2326.452 -2029.9922 0 -1876.6263 16117.229 + 760 2257.6714 -2022.4776 0 -1873.6458 17738.278 + 770 2371.2269 -2027.8008 0 -1871.4832 18100.791 + 780 2407.1838 -2030.3917 0 -1871.7037 17026.917 + 790 2367.9404 -2026.9448 0 -1870.8438 16038.578 + 800 2374.6123 -2033.0121 0 -1876.4713 14038.371 + 810 2424.6786 -2036.3506 0 -1876.5093 14206.078 + 820 2168.9017 -2026.7054 0 -1883.7256 16263.054 + 830 2323.0047 -2033.1056 0 -1879.967 17703.971 + 840 2498.7372 -2040.984 0 -1876.2606 17876.907 + 850 2460.7818 -2036.0467 0 -1873.8254 18545.104 + 860 2492.3205 -2034.6257 0 -1870.3253 19534.056 + 870 2575.2601 -2040.6532 0 -1870.8852 18719.18 + 880 2401.7961 -2030.4479 0 -1872.1151 17576.352 + 890 2386.7565 -2029.1495 0 -1871.8081 16681.21 + 900 2331.1129 -2028.8907 0 -1875.2175 14827.322 + 910 2414.7425 -2029.6198 0 -1870.4335 15192.331 + 920 2454.6751 -2027.6775 0 -1865.8587 15974.309 + 930 2428.2206 -2031.2363 0 -1871.1615 16206.415 + 940 2338.8519 -2027.1405 0 -1872.9572 15790.925 + 950 2342.8708 -2025.5463 0 -1871.0979 14662.456 + 960 2446.3658 -2027.9008 0 -1866.6298 16178.407 + 970 2479.8875 -2029.3424 0 -1865.8616 15827.32 + 980 2477.0203 -2028.29 0 -1864.9982 14789.439 + 990 2409.3478 -2024.9793 0 -1866.1486 14519.793 + 1000 2403.9699 -2022.9475 0 -1864.4714 15470.426 +Loop time of 2.30186 on 1 procs for 1000 steps with 511 atoms + +Pair time (%) = 2.21442 (96.2013) +Neigh time (%) = 0.0377054 (1.63804) +Comm time (%) = 0.00941491 (0.409013) +Outpt time (%) = 0.00348258 (0.151294) +Other time (%) = 0.0368371 (1.60032) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1021 ave 1021 max 1021 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 13046 ave 13046 max 13046 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 13046 +Ave neighs/atom = 25.5303 +Neighbor list builds = 56 +Dangerous builds = 0 + +# Eliminate COM motion +velocity all zero linear + +# only output atoms near vacancy + +compute coord all coord/atom $r +compute coord all coord/atom 2.8349999999999999645 + +#dump events all custom 1 dump.prd id type x y z +#dump_modify events thresh c_coord != 4 + +compute patom all pe/atom +compute pe all reduce sum c_patom +compute satom all stress/atom +compute str all reduce sum c_satom[1] c_satom[2] c_satom[3] +variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol) + +thermo_style custom step temp pe c_pe press v_press + +compute event all event/displace 1.0 + +unfix 1 +unfix 2 +fix 1 all nvt temp ${thi} ${thi} 0.1 +fix 1 all nvt temp 2400 ${thi} 0.1 +fix 1 all nvt temp 2400 2400 0.1 + +# tad nsteps nevent tlo thi delta_conf tmax compute +# [min etol ftol niter neval] +# [neb etol_neb ftol_neb n1steps n2steps nevery] +# [min_style min_style] +# [neb_style min_style] +# [neb_log logfile] + +tad 2000 50 ${tlo} ${thi} 0.05 1.0 event min ${etol} ${ftol} ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb +tad 2000 50 1800 ${thi} 0.05 1.0 event min ${etol} ${ftol} ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb +tad 2000 50 1800 2400 0.05 1.0 event min ${etol} ${ftol} ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb +tad 2000 50 1800 2400 0.05 1.0 event min 1.0000000000000000818e-05 ${ftol} ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb +tad 2000 50 1800 2400 0.05 1.0 event min 1.0000000000000000818e-05 1.0000000000000000818e-05 ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb +tad 2000 50 1800 2400 0.05 1.0 event min 1.0000000000000000818e-05 1.0000000000000000818e-05 100 ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb +tad 2000 50 1800 2400 0.05 1.0 event min 1.0000000000000000818e-05 1.0000000000000000818e-05 100 100 neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb +WARNING: Resetting reneighboring criteria during TAD (tad.cpp:186) +Memory usage per processor = 4.43506 Mbytes +Step Temp PotEng pe Press press + 1000 2402.628 -2022.9475 -2022.9475 15461.21 -15461.21 + 1010 2402.628 -2209.0552 -2209.0552 13124.77 -13124.77 + 1020 2402.628 -2213.2419 -2213.2419 13109.348 -13109.348 + 1022 2402.628 -2213.2803 -2213.2803 13111.643 -13111.643 +Loop time of 0.0564821 on 1 procs for 22 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2022.94753371 -2213.26863148 -2213.28029768 + Force two-norm initial, final = 70.3784 0.377272 + Force max component initial, final = 5.75308 0.037084 + Final line search alpha, max atom move = 0.0625 0.00231775 + Iterations, force evaluations = 22 50 + +Pair time (%) = 2.26831 (4015.98) +Neigh time (%) = 0.0390122 (69.07) +Comm time (%) = 0.00986862 (17.4721) +Outpt time (%) = 0.00362158 (6.41191) +Other time (%) = -2.26433 (-4008.94) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1000 2402.628 -2022.9475 -2022.9475 15461.21 -15461.21 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1000 2402.628 -2022.9475 -2022.9475 15461.21 -15461.21 + 1010 2430.8524 -2024.8049 -2024.8049 15955.259 -15955.259 + 1020 2538.6303 -2031.991 -2031.991 14995.221 -14995.221 + 1030 2462.1503 -2027.1591 -2027.1591 15332.692 -15332.692 + 1040 2392.0666 -2022.8547 -2022.8547 14546.483 -14546.483 + 1050 2391.548 -2023.1375 -2023.1375 13389.225 -13389.225 +Loop time of 0.122974 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 4.96912 Mbytes +Step Temp PotEng pe Press press + 1050 2391.548 -2023.1375 -2023.1375 13389.225 -13389.225 + 1060 2391.548 -2211.3265 -2211.3265 12874.718 -12874.718 + 1070 2391.548 -2213.2873 -2213.2873 13039.481 -13039.481 + 1071 2391.548 -2213.3077 -2213.3077 13039.313 -13039.313 +Loop time of 0.0535572 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2023.13753129 -2213.28726611 -2213.30768807 + Force two-norm initial, final = 69.8993 0.393595 + Force max component initial, final = 5.77386 0.0351926 + Final line search alpha, max atom move = 0.0625 0.00219954 + Iterations, force evaluations = 21 47 + +Pair time (%) = 0.170968 (319.226) +Neigh time (%) = 0.00265288 (4.95337) +Comm time (%) = 0.000877857 (1.6391) +Outpt time (%) = 0.000461102 (0.860952) +Other time (%) = -0.121403 (-226.679) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1050 2391.548 -2023.1375 -2023.1375 13389.225 -13389.225 + 1060 2433.3397 -2026.2331 -2026.2331 11989.04 -11989.04 + 1070 2394.7085 -2024.0644 -2024.0644 12890.98 -12890.98 + 1080 2447.1852 -2027.9573 -2027.9573 15042.869 -15042.869 + 1090 2479.7814 -2030.6386 -2030.6386 15965.016 -15965.016 + 1100 2468.7135 -2030.6054 -2030.6054 15939.34 -15939.34 +Loop time of 0.123963 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 4.96912 Mbytes +Step Temp PotEng pe Press press + 1100 2468.7135 -2030.6054 -2030.6054 15939.34 -15939.34 + 1122 2468.7135 -2213.2998 -2213.2998 13547.274 -13547.274 +Loop time of 0.0451009 on 1 procs for 22 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2030.6053966 -2213.28959352 -2213.29983791 + Force two-norm initial, final = 69.6046 0.748699 + Force max component initial, final = 5.74698 0.0726766 + Final line search alpha, max atom move = 0.027558 0.00200282 + Iterations, force evaluations = 22 38 + +Pair time (%) = 0.33393 (740.405) +Neigh time (%) = 0.00598216 (13.2639) +Comm time (%) = 0.00172853 (3.83259) +Outpt time (%) = 0.000813007 (1.80264) +Other time (%) = -0.297352 (-659.304) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 3 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1100 2468.7135 -2030.6054 -2030.6054 15939.34 -15939.34 + 1110 2451.6884 -2030.3548 -2030.3548 14779.279 -14779.279 + 1120 2404.8236 -2028.2901 -2028.2901 15236.935 -15236.935 + 1130 2391.6671 -2028.5628 -2028.5628 15738.052 -15738.052 + 1140 2416.3849 -2031.4775 -2031.4775 14899.381 -14899.381 + 1150 2319.5029 -2026.4849 -2026.4849 13449.986 -13449.986 +Loop time of 0.123371 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 4.96912 Mbytes +Step Temp PotEng pe Press press + 1150 2319.5029 -2026.4849 -2026.4849 13449.986 -13449.986 + 1171 2319.5029 -2210.3277 -2210.3277 13036.336 -13036.336 +Loop time of 0.0430419 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2026.4849309 -2210.31026004 -2210.32771293 + Force two-norm initial, final = 68.6653 0.761559 + Force max component initial, final = 6.34931 0.141109 + Final line search alpha, max atom move = 0.0882148 0.0124479 + Iterations, force evaluations = 21 34 + +Pair time (%) = 0.494397 (1148.64) +Neigh time (%) = 0.00930929 (21.6284) +Comm time (%) = 0.00254154 (5.9048) +Outpt time (%) = 0.00114393 (2.65772) +Other time (%) = -0.46435 (-1078.83) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14230 ave 14230 max 14230 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14230 +Ave neighs/atom = 27.8474 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 4.77839 Mbytes +Step Temp PotEng pe Press press + 1150 0 -2213.2803 -2213.2803 -3389.767 3389.767 + 1160 1.2293634e-10 -2213.2803 -2213.2803 -3389.767 3389.767 + 1170 1.3480228e-09 -2213.2803 -2213.2803 -3389.767 3389.767 + 1180 6.585273e-09 -2213.2803 -2213.2803 -3389.7667 3389.7667 + 1190 3.5468287e-08 -2213.2803 -2213.2803 -3389.7654 3389.7654 + 1200 1.409348e-07 -2213.2804 -2213.2804 -3389.7604 3389.7604 + 1210 6.9611141e-07 -2213.2807 -2213.2807 -3389.7341 3389.7341 + 1220 3.0223741e-06 -2213.2818 -2213.2818 -3389.6266 3389.6266 + 1230 1.3453789e-05 -2213.2869 -2213.2869 -3388.9638 3388.9638 + 1240 2.8194033e-05 -2213.2989 -2213.2989 -3387.6772 3387.6772 + 1250 4.3107605e-05 -2213.3234 -2213.3234 -3384.6685 3384.6685 + 1260 6.9266877e-07 -2213.335 -2213.335 -3382.8786 3382.8786 + 1270 2.4536711e-06 -2213.3371 -2213.3371 -3383.5094 3383.5094 + 1280 1.7243137e-06 -2213.3372 -2213.3372 -3383.2265 3383.2265 + 1290 2.0058262e-06 -2213.3372 -2213.3372 -3383.4945 3383.4945 + 1300 5.8724439e-07 -2213.3363 -2213.3363 -3383.667 3383.667 + 1310 2.8194367e-08 -2213.3369 -2213.3369 -3383.6336 3383.6336 + 1320 1.0958384e-07 -2213.3371 -2213.3371 -3383.1536 3383.1536 + 1330 9.9923794e-10 -2213.3374 -2213.3374 -3383.343 3383.343 + 1340 9.207078e-10 -2213.3374 -2213.3374 -3383.3976 3383.3976 + 1350 3.8821105e-09 -2213.3374 -2213.3374 -3383.3994 3383.3994 +Loop time of 0.203286 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2213.28029768 -2213.33738596 -2213.33738618 + Force two-norm initial, final = 0.377272 0.00293675 + Force max component initial, final = 0.037084 0.000222795 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.176566 (86.8559) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00156927 (0.771953) +Outpt time (%) = 0.00135732 (0.667689) +Other time (%) = 0.0237935 (11.7044) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.77839 Mbytes +Step Temp PotEng pe Press press + 1350 0 -2213.3374 -2213.3374 -3383.3994 3383.3994 + 1360 7.4490628e-15 -2213.3374 -2213.3374 -3383.3994 3383.3994 + 1370 8.1671752e-14 -2213.3374 -2213.3374 -3383.3994 3383.3994 + 1380 3.9871056e-13 -2213.3374 -2213.3374 -3383.3994 3383.3994 + 1390 2.1411226e-12 -2213.3374 -2213.3374 -3383.3994 3383.3994 + 1400 8.3861109e-12 -2213.3374 -2213.3374 -3383.3993 3383.3993 + 1410 3.9136343e-11 -2213.3374 -2213.3374 -3383.3989 3383.3989 + 1420 1.3058282e-10 -2213.3374 -2213.3374 -3383.3979 3383.3979 + 1430 3.9376017e-10 -2213.3374 -2213.3374 -3383.3943 3383.3943 + 1440 1.2013545e-09 -2213.3374 -2213.3374 -3383.3952 3383.3952 + 1450 4.3961137e-09 -2213.3374 -2213.3374 -3383.3967 3383.3967 + 1460 2.7985252e-12 -2213.3374 -2213.3374 -3383.3964 3383.3964 + 1470 3.6999961e-11 -2213.3374 -2213.3374 -3383.3936 3383.3936 + 1480 1.0231377e-10 -2213.3374 -2213.3374 -3383.3959 3383.3959 + 1490 5.9452011e-14 -2213.3374 -2213.3374 -3383.3948 3383.3948 + 1500 8.929621e-12 -2213.3374 -2213.3374 -3383.3945 3383.3945 + 1510 5.1041064e-11 -2213.3374 -2213.3374 -3383.3948 3383.3948 +Loop time of 0.160341 on 1 procs for 160 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738618 -2213.33738907 -2213.33738907 + Force two-norm initial, final = 0.00293675 0.000224324 + Force max component initial, final = 0.000222795 1.76742e-05 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 160 160 + +Pair time (%) = 0.141849 (88.4672) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00127602 (0.795814) +Outpt time (%) = 0.00100684 (0.627938) +Other time (%) = 0.0162089 (10.109) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.77839 Mbytes +Step Temp PotEng pe Press press + 1150 2468.7135 -2030.6054 -2030.6054 15939.34 -15939.34 + 1160 2450.0338 -2030.964 -2030.964 15707.188 -15707.188 + 1170 2402.5655 -2029.5783 -2029.5783 14515.153 -14515.153 + 1180 2336.3203 -2026.9385 -2026.9385 12243.853 -12243.853 + 1190 2360.3644 -2030.1854 -2030.1854 11312.246 -11312.246 + 1200 2316.7172 -2028.8207 -2028.8207 12656.962 -12656.962 +Loop time of 0.122952 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.46503 Mbytes +Step Temp PotEng pe Press press + 1200 2316.7172 -2028.8207 -2028.8207 12656.962 -12656.962 + 1220 2316.7172 -2213.2984 -2213.2984 12524.214 -12524.214 +Loop time of 0.0496249 on 1 procs for 20 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2028.82067407 -2213.28714333 -2213.29839385 + Force two-norm initial, final = 68.8953 0.36274 + Force max component initial, final = 5.69006 0.0348831 + Final line search alpha, max atom move = 0.0625 0.00218019 + Iterations, force evaluations = 20 44 + +Pair time (%) = 0.309031 (622.734) +Neigh time (%) = 0.00265789 (5.35596) +Comm time (%) = 0.00214529 (4.32301) +Outpt time (%) = 0.0013392 (2.69864) +Other time (%) = -0.265549 (-535.112) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 4.77839 Mbytes +Step Temp PotEng pe Press press + 1200 2316.7172 -2028.8207 -2028.8207 12656.962 -12656.962 + 1210 2316.583 -2030.1085 -2030.1085 13835.71 -13835.71 + 1220 2378.8484 -2035.3052 -2035.3052 14727.641 -14727.641 + 1230 2451.3662 -2041.0839 -2041.0839 14467.169 -14467.169 + 1240 2350.9008 -2035.3342 -2035.3342 15412.774 -15412.774 + 1250 2313.8867 -2033.5892 -2033.5892 15053.292 -15053.292 +Loop time of 0.122337 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.46503 Mbytes +Step Temp PotEng pe Press press + 1250 2313.8867 -2033.5892 -2033.5892 15053.292 -15053.292 + 1270 2313.8867 -2213.2988 -2213.2988 12509.022 -12509.022 +Loop time of 0.049777 on 1 procs for 20 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2033.58917598 -2213.27814112 -2213.29880222 + Force two-norm initial, final = 69.1923 0.521018 + Force max component initial, final = 5.56363 0.0501049 + Final line search alpha, max atom move = 0.0625 0.00313156 + Iterations, force evaluations = 20 44 + +Pair time (%) = 0.476404 (957.077) +Neigh time (%) = 0.00467396 (9.38979) +Comm time (%) = 0.00298643 (5.99962) +Outpt time (%) = 0.00167131 (3.3576) +Other time (%) = -0.435959 (-875.824) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14106 ave 14106 max 14106 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14106 +Ave neighs/atom = 27.6047 +Neighbor list builds = 1 +Dangerous builds = 0 +Memory usage per processor = 4.77839 Mbytes +Step Temp PotEng pe Press press + 1250 2313.8867 -2033.5892 -2033.5892 15053.292 -15053.292 + 1260 2345.5415 -2036.1713 -2036.1713 14374.94 -14374.94 + 1270 2401.1805 -2040.2143 -2040.2143 14399.3 -14399.3 + 1280 2366.7647 -2038.2481 -2038.2481 14885.572 -14885.572 + 1290 2318.5977 -2035.2931 -2035.2931 14569.854 -14569.854 + 1300 2239.5607 -2030.1562 -2030.1562 13309.325 -13309.325 +Loop time of 0.122401 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.46503 Mbytes +Step Temp PotEng pe Press press + 1300 2239.5607 -2030.1562 -2030.1562 13309.325 -13309.325 + 1322 2239.5607 -2213.3188 -2213.3188 11997.117 -11997.117 +Loop time of 0.0573132 on 1 procs for 22 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2030.15623526 -2213.30669537 -2213.31877301 + Force two-norm initial, final = 69.3585 0.302025 + Force max component initial, final = 5.63808 0.0350198 + Final line search alpha, max atom move = 0.0532945 0.00186636 + Iterations, force evaluations = 22 52 + +Pair time (%) = 0.649866 (1133.89) +Neigh time (%) = 0.00799894 (13.9565) +Comm time (%) = 0.00393867 (6.87219) +Outpt time (%) = 0.00200438 (3.49725) +Other time (%) = -0.606495 (-1058.21) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 4.77839 Mbytes +Step Temp PotEng pe Press press + 1300 2239.5607 -2030.1562 -2030.1562 13309.325 -13309.325 + 1310 2242.8166 -2030.2642 -2030.2642 12487.993 -12487.993 + 1320 2307.2634 -2034.2444 -2034.2444 13320.571 -13320.571 + 1330 2321.1775 -2034.7961 -2034.7961 14955.824 -14955.824 + 1340 2307.6849 -2033.4757 -2033.4757 16176.297 -16176.297 + 1350 2337.9317 -2034.978 -2034.978 16108.607 -16108.607 +Loop time of 0.12345 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.46503 Mbytes +Step Temp PotEng pe Press press + 1350 2337.9317 -2034.978 -2034.978 16108.607 -16108.607 + 1373 2337.9317 -2213.3089 -2213.3089 12672.3 -12672.3 +Loop time of 0.0557199 on 1 procs for 23 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2034.97795686 -2213.30100263 -2213.3089301 + Force two-norm initial, final = 68.9357 0.273115 + Force max component initial, final = 6.15529 0.0256468 + Final line search alpha, max atom move = 0.0581532 0.00149145 + Iterations, force evaluations = 23 50 + +Pair time (%) = 0.822787 (1476.65) +Neigh time (%) = 0.011353 (20.3752) +Comm time (%) = 0.00485826 (8.71907) +Outpt time (%) = 0.0023365 (4.1933) +Other time (%) = -0.785615 (-1409.94) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 4.77839 Mbytes +Step Temp PotEng pe Press press + 1350 2337.9317 -2034.978 -2034.978 16108.607 -16108.607 + 1360 2379.7013 -2037.2005 -2037.2005 15576.415 -15576.415 + 1370 2328.7096 -2033.2987 -2033.2987 16212.536 -16212.536 + 1380 2372.7819 -2035.6476 -2035.6476 16211 -16211 + 1390 2384.0756 -2035.8152 -2035.8152 14631.898 -14631.898 + 1400 2335.1993 -2032.0253 -2032.0253 14685.548 -14685.548 +Loop time of 0.122259 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.46503 Mbytes +Step Temp PotEng pe Press press + 1400 2335.1993 -2032.0253 -2032.0253 14685.548 -14685.548 + 1421 2335.1993 -2213.2409 -2213.2409 12643.486 -12643.486 +Loop time of 0.0437291 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2032.02526822 -2213.21964825 -2213.24088219 + Force two-norm initial, final = 70.6909 0.497654 + Force max component initial, final = 6.9718 0.0742048 + Final line search alpha, max atom move = 0.0465974 0.00345775 + Iterations, force evaluations = 21 36 + +Pair time (%) = 0.982791 (2247.46) +Neigh time (%) = 0.0146751 (33.5592) +Comm time (%) = 0.00567532 (12.9784) +Outpt time (%) = 0.0026803 (6.12934) +Other time (%) = -0.962093 (-2200.12) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14252 ave 14252 max 14252 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14252 +Ave neighs/atom = 27.8904 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 4.77839 Mbytes +Step Temp PotEng pe Press press + 1400 2335.1993 -2032.0253 -2032.0253 14685.548 -14685.548 + 1410 2354.9257 -2032.7295 -2032.7295 14319.623 -14319.623 + 1420 2378.0922 -2033.6267 -2033.6267 15413.843 -15413.843 + 1430 2351.2257 -2031.2228 -2031.2228 15906.851 -15906.851 + 1440 2313.74 -2028.0917 -2028.0917 15302.028 -15302.028 + 1450 2325.0789 -2028.1237 -2028.1237 14743.419 -14743.419 +Loop time of 0.123269 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.46503 Mbytes +Step Temp PotEng pe Press press + 1450 2325.0789 -2028.1237 -2028.1237 14743.419 -14743.419 + 1476 2325.0789 -2213.3205 -2213.3205 12583.713 -12583.713 +Loop time of 0.0616388 on 1 procs for 26 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2028.12374332 -2213.30314048 -2213.32054972 + Force two-norm initial, final = 68.546 0.355936 + Force max component initial, final = 5.95446 0.0457529 + Final line search alpha, max atom move = 0.0806527 0.0036901 + Iterations, force evaluations = 26 54 + +Pair time (%) = 1.16071 (1883.08) +Neigh time (%) = 0.0186419 (30.2438) +Comm time (%) = 0.00666094 (10.8064) +Outpt time (%) = 0.00301719 (4.89495) +Other time (%) = -1.12739 (-1829.02) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 3 +Dangerous builds = 0 +Memory usage per processor = 4.77839 Mbytes +Step Temp PotEng pe Press press + 1450 2325.0789 -2028.1237 -2028.1237 14743.419 -14743.419 + 1460 2284.4662 -2024.6435 -2024.6435 15892.614 -15892.614 + 1470 2391.1728 -2030.8171 -2030.8171 15498.479 -15498.479 + 1480 2428.9773 -2032.413 -2032.413 14397.915 -14397.915 + 1490 2424.1657 -2031.2942 -2031.2942 14902.55 -14902.55 + 1500 2447.1067 -2032.0929 -2032.0929 15784.55 -15784.55 +Loop time of 0.12392 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.46503 Mbytes +Step Temp PotEng pe Press press + 1500 2447.1067 -2032.0929 -2032.0929 15784.55 -15784.55 + 1521 2447.1067 -2213.2962 -2213.2962 13420.954 -13420.954 +Loop time of 0.0542688 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2032.09294403 -2213.28651282 -2213.29624754 + Force two-norm initial, final = 71.5021 0.394527 + Force max component initial, final = 6.93406 0.0395161 + Final line search alpha, max atom move = 0.0625 0.00246975 + Iterations, force evaluations = 21 49 + +Pair time (%) = 1.33341 (2457.04) +Neigh time (%) = 0.0213177 (39.2817) +Comm time (%) = 0.00754619 (13.9052) +Outpt time (%) = 0.00335193 (6.17652) +Other time (%) = -1.31136 (-2416.41) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14212 ave 14212 max 14212 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14212 +Ave neighs/atom = 27.8121 +Neighbor list builds = 1 +Dangerous builds = 0 +Memory usage per processor = 4.77839 Mbytes +Step Temp PotEng pe Press press + 1500 2447.1067 -2032.0929 -2032.0929 15784.55 -15784.55 + 1510 2443.6577 -2031.2286 -2031.2286 15628.885 -15628.885 + 1520 2488.9026 -2033.6953 -2033.6953 15808.791 -15808.791 + 1530 2459.4391 -2031.3676 -2031.3676 17378.949 -17378.949 + 1540 2338.2349 -2023.0841 -2023.0841 17953.364 -17953.364 + 1550 2332.3338 -2022.3745 -2022.3745 17051.483 -17051.483 +Loop time of 0.123458 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.46503 Mbytes +Step Temp PotEng pe Press press + 1550 2332.3338 -2022.3745 -2022.3745 17051.483 -17051.483 + 1570 2332.3338 -2213.2368 -2213.2368 12622.371 -12622.371 +Loop time of 0.0410709 on 1 procs for 20 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2022.37445008 -2213.21878408 -2213.23675492 + Force two-norm initial, final = 71.9734 0.469509 + Force max component initial, final = 5.93253 0.0569166 + Final line search alpha, max atom move = 0.0415942 0.0023674 + Iterations, force evaluations = 20 33 + +Pair time (%) = 1.492 (3632.74) +Neigh time (%) = 0.0246596 (60.0416) +Comm time (%) = 0.00833511 (20.2944) +Outpt time (%) = 0.00368404 (8.96995) +Other time (%) = -1.48761 (-3622.05) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.2743 Mbytes +Step Temp PotEng pe Press press + 1550 0 -2213.2803 -2213.2803 -3389.767 3389.767 + 1560 1.2293578e-10 -2213.2803 -2213.2803 -3389.767 3389.767 + 1570 1.3479355e-09 -2213.2803 -2213.2803 -3389.767 3389.767 + 1580 6.582157e-09 -2213.2803 -2213.2803 -3389.7667 3389.7667 + 1590 3.5391063e-08 -2213.2803 -2213.2803 -3389.7654 3389.7654 + 1600 1.3938164e-07 -2213.2804 -2213.2804 -3389.7604 3389.7604 + 1610 6.6622249e-07 -2213.2807 -2213.2807 -3389.7345 3389.7345 + 1620 2.4733767e-06 -2213.2818 -2213.2818 -3389.635 3389.635 + 1630 1.1129842e-05 -2213.2862 -2213.2862 -3389.0598 3389.0598 + 1640 2.8870809e-05 -2213.2981 -2213.2981 -3387.764 3387.764 + 1650 5.8599236e-05 -2213.3257 -2213.3257 -3384.4536 3384.4536 + 1660 4.6871987e-07 -2213.337 -2213.337 -3383.3554 3383.3554 + 1670 1.0264859e-07 -2213.3372 -2213.3372 -3383.4631 3383.4631 + 1680 2.3227749e-07 -2213.3373 -2213.3373 -3383.3703 3383.3703 + 1690 1.9610675e-08 -2213.3373 -2213.3373 -3383.2015 3383.2015 + 1700 9.0128602e-09 -2213.3374 -2213.3374 -3383.3943 3383.3943 + 1710 2.2988367e-08 -2213.3374 -2213.3374 -3383.4201 3383.4201 + 1716 3.9907528e-09 -2213.3374 -2213.3374 -3383.3906 3383.3906 +Loop time of 0.166738 on 1 procs for 166 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.28029768 -2213.33738185 -2213.33738254 + Force two-norm initial, final = 0.377272 0.00622571 + Force max component initial, final = 0.037084 0.000542578 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 166 166 + +Pair time (%) = 0.147628 (88.5386) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00133038 (0.797884) +Outpt time (%) = 0.00107861 (0.646886) +Other time (%) = 0.0167015 (10.0166) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.2743 Mbytes +Step Temp PotEng pe Press press + 1716 0 -2213.3374 -2213.3374 -3383.3906 3383.3906 + 1717 2.7145901e-16 -2213.3374 -2213.3374 -3383.3906 3383.3906 +Loop time of 0.00216007 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738254 -2213.33738254 -2213.33738254 + Force two-norm initial, final = 0.00622571 0.00622571 + Force max component initial, final = 0.000542578 0.000542578 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00186205 (86.2031) +Neigh time (%) = 0 (0) +Comm time (%) = 1.57356e-05 (0.728477) +Outpt time (%) = 0 (0) +Other time (%) = 0.000282288 (13.0684) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.2743 Mbytes +Step Temp PotEng pe Press press + 1550 2447.1067 -2032.0929 -2032.0929 15784.55 -15784.55 + 1560 2437.8965 -2031.1344 -2031.1344 15018.495 -15018.495 + 1570 2450.0556 -2031.657 -2031.657 14645.896 -14645.896 + 1580 2419.2295 -2029.4355 -2029.4355 15853.042 -15853.042 + 1590 2318.7301 -2022.6226 -2022.6226 16296.975 -16296.975 + 1600 2364.4581 -2025.4131 -2025.4131 15132.904 -15132.904 +Loop time of 0.123997 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.96094 Mbytes +Step Temp PotEng pe Press press + 1600 2364.4581 -2025.4131 -2025.4131 15132.904 -15132.904 + 1623 2364.4581 -2213.28 -2213.28 12846.272 -12846.272 +Loop time of 0.0467551 on 1 procs for 23 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2025.41313107 -2213.25949829 -2213.27996825 + Force two-norm initial, final = 69.0138 0.527909 + Force max component initial, final = 5.99602 0.0845644 + Final line search alpha, max atom move = 0.0593485 0.00501877 + Iterations, force evaluations = 23 37 + +Pair time (%) = 0.165908 (354.844) +Neigh time (%) = 0.0039947 (8.54389) +Comm time (%) = 0.000879526 (1.88114) +Outpt time (%) = 0.000331879 (0.709824) +Other time (%) = -0.124359 (-265.979) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 3 +Dangerous builds = 0 +Memory usage per processor = 5.2743 Mbytes +Step Temp PotEng pe Press press + 1600 2364.4581 -2025.4131 -2025.4131 15132.904 -15132.904 + 1610 2354.0414 -2024.4305 -2024.4305 15736.559 -15736.559 + 1620 2396.4917 -2026.9072 -2026.9072 16342.979 -16342.979 + 1630 2430.595 -2028.8291 -2028.8291 15892.469 -15892.469 + 1640 2410.6411 -2027.2313 -2027.2313 14717.705 -14717.705 + 1650 2392.4298 -2025.773 -2025.773 15099.852 -15099.852 +Loop time of 0.123582 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.96094 Mbytes +Step Temp PotEng pe Press press + 1650 2392.4298 -2025.773 -2025.773 15099.852 -15099.852 + 1673 2392.4298 -2213.2735 -2213.2735 13051.208 -13051.208 +Loop time of 0.0474951 on 1 procs for 23 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2025.77299308 -2213.25586756 -2213.27350161 + Force two-norm initial, final = 71.6522 0.710386 + Force max component initial, final = 7.10749 0.0913007 + Final line search alpha, max atom move = 0.0970738 0.00886291 + Iterations, force evaluations = 23 39 + +Pair time (%) = 0.33025 (695.334) +Neigh time (%) = 0.0079968 (16.8371) +Comm time (%) = 0.00172782 (3.63789) +Outpt time (%) = 0.000659227 (1.38799) +Other time (%) = -0.293138 (-617.197) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 3 +Dangerous builds = 0 +Memory usage per processor = 5.2743 Mbytes +Step Temp PotEng pe Press press + 1650 2392.4298 -2025.773 -2025.773 15099.852 -15099.852 + 1660 2451.4112 -2029.4204 -2029.4204 15101.457 -15101.457 + 1670 2443.5878 -2028.7181 -2028.7181 16758.594 -16758.594 + 1680 2398.0057 -2025.5787 -2025.5787 16811.812 -16811.812 + 1690 2453.358 -2029.1268 -2029.1268 16019.103 -16019.103 + 1700 2414.2831 -2026.4921 -2026.4921 16738.51 -16738.51 +Loop time of 0.123054 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.96094 Mbytes +Step Temp PotEng pe Press press + 1700 2414.2831 -2026.4921 -2026.4921 16738.51 -16738.51 + 1726 2414.2831 -2213.3246 -2213.3246 13197.287 -13197.287 +Loop time of 0.0707591 on 1 procs for 26 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2026.49205529 -2213.30279569 -2213.32463058 + Force two-norm initial, final = 70.0227 0.42376 + Force max component initial, final = 6.29725 0.0581802 + Final line search alpha, max atom move = 0.028783 0.0016746 + Iterations, force evaluations = 26 65 + +Pair time (%) = 0.51761 (731.51) +Neigh time (%) = 0.0113139 (15.9894) +Comm time (%) = 0.00275254 (3.89002) +Outpt time (%) = 0.000997305 (1.40944) +Other time (%) = -0.461915 (-652.799) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.2743 Mbytes +Step Temp PotEng pe Press press + 1700 2414.2831 -2026.4921 -2026.4921 16738.51 -16738.51 + 1710 2385.47 -2024.5596 -2024.5596 16974.622 -16974.622 + 1720 2406.5986 -2025.9141 -2025.9141 15614.91 -15614.91 + 1730 2400.3226 -2025.4617 -2025.4617 13759.796 -13759.796 + 1740 2338.2894 -2021.3223 -2021.3223 12772.041 -12772.041 + 1750 2316.9935 -2019.7914 -2019.7914 14092.253 -14092.253 +Loop time of 0.124376 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.96094 Mbytes +Step Temp PotEng pe Press press + 1750 2316.9935 -2019.7914 -2019.7914 14092.253 -14092.253 + 1770 2316.9935 -2213.3014 -2213.3014 12528.09 -12528.09 +Loop time of 0.0475581 on 1 procs for 20 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2019.79140152 -2213.28686383 -2213.3013638 + Force two-norm initial, final = 70.8548 0.428751 + Force max component initial, final = 5.71038 0.0410237 + Final line search alpha, max atom move = 0.0625 0.00256398 + Iterations, force evaluations = 20 41 + +Pair time (%) = 0.683465 (1437.12) +Neigh time (%) = 0.0146556 (30.8162) +Comm time (%) = 0.00360584 (7.58198) +Outpt time (%) = 0.00134301 (2.82394) +Other time (%) = -0.655511 (-1378.34) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.2743 Mbytes +Step Temp PotEng pe Press press + 1750 2316.9935 -2019.7914 -2019.7914 14092.253 -14092.253 + 1760 2405.7059 -2025.418 -2025.418 15137.764 -15137.764 + 1770 2438.1695 -2027.2755 -2027.2755 15841.015 -15841.015 + 1780 2502.8132 -2031.2851 -2031.2851 14500.989 -14500.989 + 1790 2443.863 -2027.1985 -2027.1985 14965.597 -14965.597 + 1800 2405.2674 -2024.4821 -2024.4821 15833.365 -15833.365 +Loop time of 0.123399 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.96094 Mbytes +Step Temp PotEng pe Press press + 1800 2405.2674 -2024.4821 -2024.4821 15833.365 -15833.365 + 1821 2405.2674 -2213.2836 -2213.2836 13129.174 -13129.174 +Loop time of 0.0528369 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2024.48213691 -2213.26771601 -2213.28363816 + Force two-norm initial, final = 70.4444 0.430263 + Force max component initial, final = 5.80469 0.0500395 + Final line search alpha, max atom move = 0.0625 0.00312747 + Iterations, force evaluations = 21 46 + +Pair time (%) = 0.853526 (1615.4) +Neigh time (%) = 0.0179822 (34.0335) +Comm time (%) = 0.00452518 (8.56444) +Outpt time (%) = 0.00167394 (3.16812) +Other time (%) = -0.824871 (-1561.16) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.2743 Mbytes +Step Temp PotEng pe Press press + 1800 2405.2674 -2024.4821 -2024.4821 15833.365 -15833.365 + 1810 2435.4157 -2026.2456 -2026.2456 16188.616 -16188.616 + 1820 2550.7144 -2033.613 -2033.613 15129.687 -15129.687 + 1830 2471.3377 -2028.2167 -2028.2167 14861.502 -14861.502 + 1840 2372.2352 -2021.6062 -2021.6062 14417.267 -14417.267 + 1850 2376.2285 -2021.7491 -2021.7491 13556.078 -13556.078 +Loop time of 0.123943 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.96094 Mbytes +Step Temp PotEng pe Press press + 1850 2376.2285 -2021.7491 -2021.7491 13556.078 -13556.078 + 1873 2376.2285 -2213.2666 -2213.2666 12928.482 -12928.482 +Loop time of 0.0595529 on 1 procs for 23 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2021.74913752 -2213.25478708 -2213.26656047 + Force two-norm initial, final = 69.7667 0.525739 + Force max component initial, final = 5.72779 0.0674755 + Final line search alpha, max atom move = 0.0504634 0.00340504 + Iterations, force evaluations = 23 54 + +Pair time (%) = 1.03137 (1731.86) +Neigh time (%) = 0.0206554 (34.6841) +Comm time (%) = 0.00547576 (9.19478) +Outpt time (%) = 0.00201964 (3.39134) +Other time (%) = -0.999971 (-1679.13) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14254 ave 14254 max 14254 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14254 +Ave neighs/atom = 27.8943 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.2743 Mbytes +Step Temp PotEng pe Press press + 1850 2376.2285 -2021.7491 -2021.7491 13556.078 -13556.078 + 1860 2407.6109 -2023.6441 -2023.6441 11287.058 -11287.058 + 1870 2355.5987 -2019.9978 -2019.9978 11705.03 -11705.03 + 1880 2412.2234 -2023.4647 -2023.4647 14028.114 -14028.114 + 1890 2469.2398 -2026.9293 -2026.9293 15514.265 -15514.265 + 1900 2451.8514 -2025.5487 -2025.5487 15940.896 -15940.896 +Loop time of 0.123883 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.96094 Mbytes +Step Temp PotEng pe Press press + 1900 2451.8514 -2025.5487 -2025.5487 15940.896 -15940.896 + 1922 2451.8514 -2213.2983 -2213.2983 13457.682 -13457.682 +Loop time of 0.0457449 on 1 procs for 22 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2025.54874146 -2213.27793659 -2213.29830868 + Force two-norm initial, final = 70.348 0.511197 + Force max component initial, final = 6.72633 0.0814856 + Final line search alpha, max atom move = 0.067995 0.00554061 + Iterations, force evaluations = 22 38 + +Pair time (%) = 1.19502 (2612.35) +Neigh time (%) = 0.0239522 (52.3605) +Comm time (%) = 0.00631666 (13.8085) +Outpt time (%) = 0.00235081 (5.13895) +Other time (%) = -1.18189 (-2583.66) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 3 +Dangerous builds = 0 +Memory usage per processor = 5.2743 Mbytes +Step Temp PotEng pe Press press + 1900 2451.8514 -2025.5487 -2025.5487 15940.896 -15940.896 + 1910 2474.6487 -2026.8909 -2026.8909 15097.404 -15097.404 + 1920 2486.8776 -2027.6232 -2027.6232 15112.4 -15112.4 + 1930 2462.5329 -2026.053 -2026.053 16265.725 -16265.725 + 1940 2468.7884 -2026.5977 -2026.5977 16342.063 -16342.063 + 1950 2454.4705 -2025.8914 -2025.8914 14932.386 -14932.386 +Loop time of 0.123903 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.96094 Mbytes +Step Temp PotEng pe Press press + 1950 2454.4705 -2025.8914 -2025.8914 14932.386 -14932.386 + 1975 2454.4705 -2210.3201 -2210.3201 13872.834 -13872.834 +Loop time of 0.0564349 on 1 procs for 25 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2025.89138161 -2210.30231607 -2210.32008705 + Force two-norm initial, final = 68.0079 0.420868 + Force max component initial, final = 5.77343 0.164469 + Final line search alpha, max atom move = 0.0625 0.0102793 + Iterations, force evaluations = 25 47 + +Pair time (%) = 1.3684 (2424.73) +Neigh time (%) = 0.0279608 (49.5452) +Comm time (%) = 0.00724936 (12.8455) +Outpt time (%) = 0.00270772 (4.79796) +Other time (%) = -1.34988 (-2391.92) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14226 ave 14226 max 14226 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14226 +Ave neighs/atom = 27.8395 +Neighbor list builds = 3 +Dangerous builds = 0 +Memory usage per processor = 5.77021 Mbytes +Step Temp PotEng pe Press press + 1950 0 -2213.2803 -2213.2803 -3389.767 3389.767 + 1960 1.2293623e-10 -2213.2803 -2213.2803 -3389.767 3389.767 + 1970 1.3480065e-09 -2213.2803 -2213.2803 -3389.767 3389.767 + 1980 6.5846896e-09 -2213.2803 -2213.2803 -3389.7667 3389.7667 + 1990 3.5453828e-08 -2213.2803 -2213.2803 -3389.7654 3389.7654 + 2000 1.4064381e-07 -2213.2804 -2213.2804 -3389.7604 3389.7604 + 2010 6.905199e-07 -2213.2807 -2213.2807 -3389.7341 3389.7341 + 2020 2.9268801e-06 -2213.2818 -2213.2818 -3389.628 3389.628 + 2030 1.4218111e-05 -2213.2869 -2213.2869 -3388.9638 3388.9638 + 2040 3.1566773e-05 -2213.2998 -2213.2998 -3387.5782 3387.5782 + 2050 7.1239418e-08 -2213.3199 -2213.3199 -3384.9933 3384.9933 + 2060 7.3024408e-06 -2213.3242 -2213.3242 -3384.8796 3384.8796 + 2070 2.0615153e-06 -2213.3273 -2213.3273 -3384.4838 3384.4838 + 2080 7.117834e-06 -2213.332 -2213.332 -3384.0174 3384.0174 + 2090 1.4015265e-06 -2213.3328 -2213.3328 -3383.8306 3383.8306 + 2100 5.935809e-09 -2213.3351 -2213.3351 -3383.6756 3383.6756 + 2110 3.4097887e-08 -2213.3352 -2213.3352 -3383.6311 3383.6311 + 2120 4.189493e-07 -2213.3354 -2213.3354 -3383.6086 3383.6086 + 2130 1.7180476e-06 -2213.3364 -2213.3364 -3383.497 3383.497 + 2140 7.999364e-08 -2213.3369 -2213.3369 -3383.4439 3383.4439 + 2150 9.7971513e-10 -2213.3372 -2213.3372 -3383.418 3383.418 +Loop time of 0.203041 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2213.28029768 -2213.33716526 -2213.33716526 + Force two-norm initial, final = 0.377272 0.0163296 + Force max component initial, final = 0.037084 0.001296 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.177054 (87.2009) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00160122 (0.788618) +Outpt time (%) = 0.00136328 (0.671429) +Other time (%) = 0.0230229 (11.339) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.77021 Mbytes +Step Temp PotEng pe Press press + 2150 0 -2213.3372 -2213.3372 -3383.418 3383.418 + 2160 2.3031486e-13 -2213.3372 -2213.3372 -3383.418 3383.418 + 2170 2.525488e-12 -2213.3372 -2213.3372 -3383.418 3383.418 + 2180 1.2337709e-11 -2213.3372 -2213.3372 -3383.418 3383.418 + 2190 6.6471187e-11 -2213.3372 -2213.3372 -3383.418 3383.418 + 2200 2.6424992e-10 -2213.3372 -2213.3372 -3383.418 3383.418 + 2210 1.3136501e-09 -2213.3372 -2213.3372 -3383.418 3383.418 + 2220 5.9413545e-09 -2213.3372 -2213.3372 -3383.4182 3383.4182 + 2230 4.5559834e-08 -2213.3372 -2213.3372 -3383.4177 3383.4177 + 2240 7.8102543e-08 -2213.3372 -2213.3372 -3383.4116 3383.4116 + 2250 1.5359732e-07 -2213.3373 -2213.3373 -3383.4037 3383.4037 + 2260 6.0889911e-10 -2213.3373 -2213.3373 -3383.4001 3383.4001 + 2263 2.0369847e-09 -2213.3373 -2213.3373 -3383.4 3383.4 +Loop time of 0.116555 on 1 procs for 113 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33716526 -2213.33733501 -2213.33733534 + Force two-norm initial, final = 0.0163296 0.00794995 + Force max component initial, final = 0.001296 0.000626361 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 113 113 + +Pair time (%) = 0.101136 (86.7715) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000917435 (0.787126) +Outpt time (%) = 0.000751972 (0.645165) +Other time (%) = 0.0137491 (11.7963) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.77021 Mbytes +Step Temp PotEng pe Press press + 1950 2451.8514 -2025.5487 -2025.5487 15940.896 -15940.896 + 1960 2467.9578 -2026.9423 -2026.9423 15503.375 -15503.375 + 1970 2409.9267 -2023.5373 -2023.5373 14002.928 -14002.928 + 1980 2352.0523 -2020.1461 -2020.1461 11666.254 -11666.254 + 1990 2402.4539 -2023.8795 -2023.8795 11235.638 -11235.638 + 2000 2369.8064 -2022.1284 -2022.1284 13485.956 -13485.956 +Loop time of 0.124669 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.45685 Mbytes +Step Temp PotEng pe Press press + 2000 2369.8064 -2022.1284 -2022.1284 13485.956 -13485.956 + 2023 2369.8064 -2213.266 -2213.266 12884.387 -12884.387 +Loop time of 0.059484 on 1 procs for 23 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2022.12839512 -2213.25510432 -2213.26601158 + Force two-norm initial, final = 69.6885 0.558999 + Force max component initial, final = 5.71921 0.0652361 + Final line search alpha, max atom move = 0.0460811 0.00300615 + Iterations, force evaluations = 23 54 + +Pair time (%) = 0.279678 (470.173) +Neigh time (%) = 0.00266719 (4.48388) +Comm time (%) = 0.00185657 (3.12112) +Outpt time (%) = 0.00108695 (1.8273) +Other time (%) = -0.225804 (-379.605) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14254 ave 14254 max 14254 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14254 +Ave neighs/atom = 27.8943 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.77021 Mbytes +Step Temp PotEng pe Press press + 2000 2369.8064 -2022.1284 -2022.1284 13485.956 -13485.956 + 2010 2364.3999 -2022.148 -2022.148 14334.066 -14334.066 + 2020 2461.4242 -2028.9055 -2028.9055 14772.344 -14772.344 + 2030 2538.5128 -2034.478 -2034.478 15027.408 -15027.408 + 2040 2421.285 -2027.3772 -2027.3772 16053.901 -16053.901 + 2050 2388.0324 -2025.875 -2025.875 15679.248 -15679.248 +Loop time of 0.123645 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.45685 Mbytes +Step Temp PotEng pe Press press + 2050 2388.0324 -2025.875 -2025.875 15679.248 -15679.248 + 2070 2388.0324 -2213.2931 -2213.2931 13017.511 -13017.511 +Loop time of 0.049824 on 1 procs for 20 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2025.87495581 -2213.27597165 -2213.29307589 + Force two-norm initial, final = 70.2281 0.458784 + Force max component initial, final = 5.77591 0.0435487 + Final line search alpha, max atom move = 0.0625 0.00272179 + Iterations, force evaluations = 20 43 + +Pair time (%) = 0.447772 (898.708) +Neigh time (%) = 0.00531411 (10.6658) +Comm time (%) = 0.00271821 (5.45562) +Outpt time (%) = 0.00141811 (2.84625) +Other time (%) = -0.407399 (-817.676) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.77021 Mbytes +Step Temp PotEng pe Press press + 2050 2388.0324 -2025.875 -2025.875 15679.248 -15679.248 + 2060 2423.7499 -2028.928 -2028.928 14797.484 -14797.484 + 2070 2477.6452 -2033.2573 -2033.2573 14299.635 -14299.635 + 2080 2408.6175 -2029.5638 -2029.5638 15555.207 -15555.207 + 2090 2372.4039 -2028.0661 -2028.0661 14836.674 -14836.674 + 2100 2282.807 -2022.9728 -2022.9728 13771.126 -13771.126 +Loop time of 0.123437 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.45685 Mbytes +Step Temp PotEng pe Press press + 2100 2282.807 -2022.9728 -2022.9728 13771.126 -13771.126 + 2120 2282.807 -2213.2156 -2213.2156 12282.723 -12282.723 +Loop time of 0.0512791 on 1 procs for 20 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2022.97276185 -2213.19711006 -2213.21557385 + Force two-norm initial, final = 70.3768 0.533567 + Force max component initial, final = 5.70703 0.043842 + Final line search alpha, max atom move = 0.0625 0.00274013 + Iterations, force evaluations = 20 45 + +Pair time (%) = 0.61635 (1201.95) +Neigh time (%) = 0.0086472 (16.863) +Comm time (%) = 0.00361896 (7.05737) +Outpt time (%) = 0.00175905 (3.43035) +Other time (%) = -0.579096 (-1129.3) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.77021 Mbytes +Step Temp PotEng pe Press press + 2100 2282.807 -2022.9728 -2022.9728 13771.126 -13771.126 + 2110 2303.0425 -2024.9919 -2024.9919 12464.857 -12464.857 + 2120 2360.9763 -2029.4016 -2029.4016 13469.132 -13469.132 + 2130 2363.428 -2030.1043 -2030.1043 15280.156 -15280.156 + 2140 2342.1302 -2029.1946 -2029.1946 16537.826 -16537.826 + 2150 2370.913 -2031.5335 -2031.5335 16284.533 -16284.533 +Loop time of 0.123413 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.45685 Mbytes +Step Temp PotEng pe Press press + 2150 2370.913 -2031.5335 -2031.5335 16284.533 -16284.533 + 2172 2370.913 -2213.2741 -2213.2741 12894.857 -12894.857 +Loop time of 0.0551929 on 1 procs for 22 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2031.53348965 -2213.25302514 -2213.27406396 + Force two-norm initial, final = 69.2835 0.495764 + Force max component initial, final = 6.18767 0.0542698 + Final line search alpha, max atom move = 0.0913083 0.00495528 + Iterations, force evaluations = 22 48 + +Pair time (%) = 0.789444 (1430.33) +Neigh time (%) = 0.0113192 (20.5083) +Comm time (%) = 0.00449848 (8.15046) +Outpt time (%) = 0.00209904 (3.80309) +Other time (%) = -0.752167 (-1362.8) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.77021 Mbytes +Step Temp PotEng pe Press press + 2150 2370.913 -2031.5335 -2031.5335 16284.533 -16284.533 + 2160 2400.3409 -2033.8995 -2033.8995 15589.868 -15589.868 + 2170 2348.0106 -2030.8573 -2030.8573 16356.67 -16356.67 + 2180 2399.9374 -2034.6691 -2034.6691 16392.913 -16392.913 + 2190 2392.6986 -2034.5821 -2034.5821 14814.071 -14814.071 + 2200 2336.5644 -2031.2602 -2031.2602 14750.624 -14750.624 +Loop time of 0.122897 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.45685 Mbytes +Step Temp PotEng pe Press press + 2200 2336.5644 -2031.2602 -2031.2602 14750.624 -14750.624 + 2223 2336.5644 -2213.3242 -2213.3242 12661.654 -12661.654 +Loop time of 0.0523388 on 1 procs for 23 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2031.26024694 -2213.31614498 -2213.32423269 + Force two-norm initial, final = 70.9283 0.258479 + Force max component initial, final = 7.02882 0.0290686 + Final line search alpha, max atom move = 0.0625 0.00181679 + Iterations, force evaluations = 23 46 + +Pair time (%) = 0.958479 (1831.3) +Neigh time (%) = 0.014636 (27.964) +Comm time (%) = 0.00542045 (10.3565) +Outpt time (%) = 0.00244665 (4.67464) +Other time (%) = -0.928643 (-1774.29) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14252 ave 14252 max 14252 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14252 +Ave neighs/atom = 27.8904 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.77021 Mbytes +Step Temp PotEng pe Press press + 2200 2336.5644 -2031.2602 -2031.2602 14750.624 -14750.624 + 2210 2363.9784 -2033.4005 -2033.4005 14304.095 -14304.095 + 2220 2380.8813 -2034.8176 -2034.8176 15468.497 -15468.497 + 2230 2334.4264 -2032.0386 -2032.0386 15695.223 -15695.223 + 2240 2300.4389 -2030.0067 -2030.0067 14961.51 -14961.51 + 2250 2320.446 -2031.4408 -2031.4408 14781.77 -14781.77 +Loop time of 0.123225 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.45685 Mbytes +Step Temp PotEng pe Press press + 2250 2320.446 -2031.4408 -2031.4408 14781.77 -14781.77 + 2274 2320.446 -2213.3097 -2213.3097 12553.201 -12553.201 +Loop time of 0.0591071 on 1 procs for 24 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2031.44077479 -2213.29969082 -2213.30965358 + Force two-norm initial, final = 68.1189 0.544409 + Force max component initial, final = 6.02231 0.0685961 + Final line search alpha, max atom move = 0.0411842 0.00282508 + Iterations, force evaluations = 24 53 + +Pair time (%) = 1.1345 (1919.4) +Neigh time (%) = 0.0179794 (30.4183) +Comm time (%) = 0.00637579 (10.7868) +Outpt time (%) = 0.00277662 (4.69762) +Other time (%) = -1.10253 (-1865.31) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14252 ave 14252 max 14252 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14252 +Ave neighs/atom = 27.8904 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.77021 Mbytes +Step Temp PotEng pe Press press + 2250 2320.446 -2031.4408 -2031.4408 14781.77 -14781.77 + 2260 2281.9259 -2028.8832 -2028.8832 15752.238 -15752.238 + 2270 2394.7093 -2036.2025 -2036.2025 15297.619 -15297.619 + 2280 2419.656 -2037.661 -2037.661 14545.965 -14545.965 + 2290 2383.4904 -2035.0994 -2035.0994 15599.399 -15599.399 + 2300 2408.8886 -2036.5771 -2036.5771 15325.052 -15325.052 +Loop time of 0.124343 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.45685 Mbytes +Step Temp PotEng pe Press press + 2300 2408.8886 -2036.5771 -2036.5771 15325.052 -15325.052 + 2319 2408.8886 -2213.2667 -2213.2667 13151.43 -13151.43 +Loop time of 0.0462101 on 1 procs for 19 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2036.57712767 -2213.24687627 -2213.26670703 + Force two-norm initial, final = 70.4509 0.398542 + Force max component initial, final = 6.75559 0.0464079 + Final line search alpha, max atom move = 0.0481053 0.00223247 + Iterations, force evaluations = 19 41 + +Pair time (%) = 1.29966 (2812.51) +Neigh time (%) = 0.0206616 (44.7123) +Comm time (%) = 0.00721025 (15.6032) +Outpt time (%) = 0.00311589 (6.74289) +Other time (%) = -1.28444 (-2779.57) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14228 ave 14228 max 14228 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14228 +Ave neighs/atom = 27.8434 +Neighbor list builds = 1 +Dangerous builds = 0 +Memory usage per processor = 5.77021 Mbytes +Step Temp PotEng pe Press press + 2300 2408.8886 -2036.5771 -2036.5771 15325.052 -15325.052 + 2310 2405.8437 -2036.1356 -2036.1356 15011.491 -15011.491 + 2320 2425.8321 -2037.2129 -2037.2129 15359.878 -15359.878 + 2330 2368.616 -2033.1838 -2033.1838 16679.877 -16679.877 + 2340 2275.7419 -2026.7338 -2026.7338 16705.722 -16705.722 + 2350 2286.6615 -2026.9425 -2026.9425 15695.986 -15695.986 +Loop time of 0.123221 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.45685 Mbytes +Step Temp PotEng pe Press press + 2350 2286.6615 -2026.9425 -2026.9425 15695.986 -15695.986 + 2374 2286.6615 -2213.3234 -2213.3234 12320.682 -12320.682 +Loop time of 0.05565 on 1 procs for 24 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2026.94246229 -2213.30179501 -2213.32344573 + Force two-norm initial, final = 70.9346 0.528634 + Force max component initial, final = 5.77336 0.0645651 + Final line search alpha, max atom move = 0.08361 0.00539828 + Iterations, force evaluations = 24 49 + +Pair time (%) = 1.47303 (2646.96) +Neigh time (%) = 0.0233097 (41.8863) +Comm time (%) = 0.00810218 (14.5592) +Outpt time (%) = 0.0034461 (6.19246) +Other time (%) = -1.45224 (-2609.59) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 6.26612 Mbytes +Step Temp PotEng pe Press press + 2350 0 -2213.2803 -2213.2803 -3389.767 3389.767 + 2360 1.2293581e-10 -2213.2803 -2213.2803 -3389.767 3389.767 + 2370 1.3479408e-09 -2213.2803 -2213.2803 -3389.767 3389.767 + 2380 6.5823455e-09 -2213.2803 -2213.2803 -3389.7667 3389.7667 + 2390 3.539574e-08 -2213.2803 -2213.2803 -3389.7654 3389.7654 + 2400 1.3947615e-07 -2213.2804 -2213.2804 -3389.7604 3389.7604 + 2410 6.6808683e-07 -2213.2807 -2213.2807 -3389.7345 3389.7345 + 2420 2.5125301e-06 -2213.2818 -2213.2818 -3389.6344 3389.6344 + 2430 1.2399436e-05 -2213.2864 -2213.2864 -3389.0397 3389.0397 + 2440 2.9841643e-05 -2213.2986 -2213.2986 -3387.701 3387.701 + 2450 4.94033e-05 -2213.3251 -2213.3251 -3384.4832 3384.4832 + 2460 1.4808742e-06 -2213.3363 -2213.3363 -3383.6796 3383.6796 + 2470 3.9709003e-07 -2213.3365 -2213.3365 -3383.496 3383.496 + 2480 5.6174555e-07 -2213.3367 -2213.3367 -3383.5027 3383.5027 + 2490 1.4981041e-07 -2213.3368 -2213.3368 -3383.4383 3383.4383 + 2500 3.2618808e-08 -2213.3368 -2213.3368 -3383.4443 3383.4443 + 2510 2.4926532e-07 -2213.337 -2213.337 -3383.4333 3383.4333 + 2520 6.1449721e-07 -2213.3373 -2213.3373 -3383.3874 3383.3874 + 2527 1.4229395e-08 -2213.3374 -2213.3374 -3383.3825 3383.3825 +Loop time of 0.178358 on 1 procs for 177 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.28029768 -2213.33737305 -2213.33737367 + Force two-norm initial, final = 0.377272 0.00613089 + Force max component initial, final = 0.037084 0.000516781 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 177 177 + +Pair time (%) = 0.15786 (88.5071) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00143552 (0.804852) +Outpt time (%) = 0.00114226 (0.640433) +Other time (%) = 0.0179207 (10.0476) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 6.26612 Mbytes +Step Temp PotEng pe Press press + 2527 0 -2213.3374 -2213.3374 -3383.3825 3383.3825 + 2530 2.3692739e-15 -2213.3374 -2213.3374 -3383.3825 3383.3825 + 2540 7.1113803e-14 -2213.3374 -2213.3374 -3383.3825 3383.3825 + 2550 6.1063882e-13 -2213.3374 -2213.3374 -3383.3825 3383.3825 + 2560 2.8200725e-12 -2213.3374 -2213.3374 -3383.3825 3383.3825 + 2570 1.4626876e-11 -2213.3374 -2213.3374 -3383.3826 3383.3826 + 2580 5.6811715e-11 -2213.3374 -2213.3374 -3383.3828 3383.3828 + 2584 1.057777e-10 -2213.3374 -2213.3374 -3383.3831 3383.3831 +Loop time of 0.0581388 on 1 procs for 57 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737367 -2213.33737372 -2213.33737373 + Force two-norm initial, final = 0.00613089 0.00594805 + Force max component initial, final = 0.000516781 0.000498818 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 57 57 + +Pair time (%) = 0.0513735 (88.3634) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000460148 (0.791464) +Outpt time (%) = 0.000411987 (0.708627) +Other time (%) = 0.00589323 (10.1365) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 6.26612 Mbytes +Step Temp PotEng pe Press press + 2350 2408.8886 -2036.5771 -2036.5771 15325.052 -15325.052 + 2360 2395.299 -2034.9629 -2034.9629 15699.573 -15699.573 + 2370 2438.5648 -2037.0078 -2037.0078 14760.627 -14760.627 + 2380 2420.7931 -2034.9764 -2034.9764 15614.282 -15614.282 + 2390 2314.4768 -2027.0279 -2027.0279 16125.624 -16125.624 + 2400 2359.3582 -2028.9123 -2028.9123 15159.205 -15159.205 +Loop time of 0.1238 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.95276 Mbytes +Step Temp PotEng pe Press press + 2400 2359.3582 -2028.9123 -2028.9123 15159.205 -15159.205 + 2420 2359.3582 -2213.2214 -2213.2214 12805.721 -12805.721 +Loop time of 0.0455441 on 1 procs for 20 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2028.91231881 -2213.20523845 -2213.22137127 + Force two-norm initial, final = 68.5631 0.564851 + Force max component initial, final = 6.06292 0.0471012 + Final line search alpha, max atom move = 0.0625 0.00294383 + Iterations, force evaluations = 20 37 + +Pair time (%) = 0.214686 (471.38) +Neigh time (%) = 0.0033505 (7.35659) +Comm time (%) = 0.00129128 (2.83522) +Outpt time (%) = 0.000741005 (1.627) +Other time (%) = -0.174525 (-383.199) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14250 ave 14250 max 14250 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14250 +Ave neighs/atom = 27.8865 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 6.26612 Mbytes +Step Temp PotEng pe Press press + 2400 2359.3582 -2028.9123 -2028.9123 15159.205 -15159.205 + 2410 2342.2827 -2026.5166 -2026.5166 15404.262 -15404.262 + 2420 2382.5378 -2027.7681 -2027.7681 16163.446 -16163.446 + 2430 2438.3767 -2029.9317 -2029.9317 15993.87 -15993.87 + 2440 2426.9856 -2027.6728 -2027.6728 14792.91 -14792.91 + 2450 2401.5475 -2024.5546 -2024.5546 15285.355 -15285.355 +Loop time of 0.123728 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.95276 Mbytes +Step Temp PotEng pe Press press + 2450 2401.5475 -2024.5546 -2024.5546 15285.355 -15285.355 + 2473 2401.5475 -2213.3003 -2213.3003 13119.015 -13119.015 +Loop time of 0.0517559 on 1 procs for 23 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2024.55457908 -2213.28937295 -2213.30033868 + Force two-norm initial, final = 71.9936 0.541834 + Force max component initial, final = 7.17566 0.0693126 + Final line search alpha, max atom move = 0.0625 0.00433204 + Iterations, force evaluations = 23 45 + +Pair time (%) = 0.384 (741.944) +Neigh time (%) = 0.0066936 (12.933) +Comm time (%) = 0.00218463 (4.22102) +Outpt time (%) = 0.00108004 (2.08679) +Other time (%) = -0.342202 (-661.185) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14248 ave 14248 max 14248 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14248 +Ave neighs/atom = 27.8826 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 6.26612 Mbytes +Step Temp PotEng pe Press press + 2450 2401.5475 -2024.5546 -2024.5546 15285.355 -15285.355 + 2460 2468.118 -2027.564 -2027.564 15393.761 -15393.761 + 2470 2479.5826 -2027.0538 -2027.0538 17035.138 -17035.138 + 2480 2424.6189 -2022.344 -2022.344 17053.507 -17053.507 + 2490 2478.0671 -2024.9216 -2024.9216 16079.338 -16079.338 + 2500 2448.6081 -2022.1647 -2022.1647 16920.97 -16920.97 +Loop time of 0.123138 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.95276 Mbytes +Step Temp PotEng pe Press press + 2500 2448.6081 -2022.1647 -2022.1647 16920.97 -16920.97 + 2524 2448.6081 -2213.2752 -2213.2752 13426.238 -13426.238 +Loop time of 0.0537319 on 1 procs for 24 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2022.16465785 -2213.25972636 -2213.2751594 + Force two-norm initial, final = 70.4487 0.521154 + Force max component initial, final = 6.32576 0.0610667 + Final line search alpha, max atom move = 0.0535503 0.00327014 + Iterations, force evaluations = 24 46 + +Pair time (%) = 0.554688 (1032.33) +Neigh time (%) = 0.0100482 (18.7005) +Comm time (%) = 0.00308013 (5.7324) +Outpt time (%) = 0.00141811 (2.63924) +Other time (%) = -0.515503 (-959.398) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 6.26612 Mbytes +Step Temp PotEng pe Press press + 2500 2448.6081 -2022.1647 -2022.1647 16920.97 -16920.97 + 2510 2419.6839 -2019.5788 -2019.5788 17134.22 -17134.22 + 2520 2441.3292 -2020.4113 -2020.4113 15868.184 -15868.184 + 2530 2427.7202 -2018.9948 -2018.9948 13904.575 -13904.575 + 2540 2393.5055 -2016.2936 -2016.2936 12539.454 -12539.454 + 2550 2351.6029 -2013.0954 -2013.0954 14191.973 -14191.973 +Loop time of 0.123727 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.95276 Mbytes +Step Temp PotEng pe Press press + 2550 2351.6029 -2013.0954 -2013.0954 14191.973 -14191.973 + 2573 2351.6029 -2213.2797 -2213.2797 12761.366 -12761.366 +Loop time of 0.060132 on 1 procs for 23 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2013.09543797 -2213.26625594 -2213.27974746 + Force two-norm initial, final = 71.6772 0.508499 + Force max component initial, final = 5.7552 0.0429461 + Final line search alpha, max atom move = 0.125 0.00536827 + Iterations, force evaluations = 23 54 + +Pair time (%) = 0.732995 (1218.98) +Neigh time (%) = 0.0127063 (21.1306) +Comm time (%) = 0.00401187 (6.67177) +Outpt time (%) = 0.00175214 (2.91382) +Other time (%) = -0.691334 (-1149.69) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 6.26612 Mbytes +Step Temp PotEng pe Press press + 2550 2351.6029 -2013.0954 -2013.0954 14191.973 -14191.973 + 2560 2446.7302 -2018.9319 -2018.9319 15342.039 -15342.039 + 2570 2449.4004 -2018.6912 -2018.6912 16626.516 -16626.516 + 2580 2547.468 -2024.8695 -2024.8695 14714.628 -14714.628 + 2590 2509.6683 -2022.2435 -2022.2435 15376.083 -15376.083 + 2600 2463.9026 -2019.26 -2019.26 16312.918 -16312.918 +Loop time of 0.123685 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.95276 Mbytes +Step Temp PotEng pe Press press + 2600 2463.9026 -2019.26 -2019.26 16312.918 -16312.918 + 2623 2463.9026 -2213.3012 -2213.3012 13537.908 -13537.908 +Loop time of 0.0592761 on 1 procs for 23 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2019.26001831 -2213.2825459 -2213.30120329 + Force two-norm initial, final = 71.1964 0.621621 + Force max component initial, final = 6.1429 0.0583863 + Final line search alpha, max atom move = 0.108326 0.00632478 + Iterations, force evaluations = 23 54 + +Pair time (%) = 0.909705 (1534.69) +Neigh time (%) = 0.0160382 (27.0567) +Comm time (%) = 0.00495315 (8.35606) +Outpt time (%) = 0.00208139 (3.51135) +Other time (%) = -0.873501 (-1473.61) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 6.26612 Mbytes +Step Temp PotEng pe Press press + 2600 2463.9026 -2019.26 -2019.26 16312.918 -16312.918 + 2610 2480.416 -2020.469 -2020.469 17078.938 -17078.938 + 2620 2613.8435 -2029.5461 -2029.5461 15724.611 -15724.611 + 2630 2542.9404 -2025.4049 -2025.4049 15040.348 -15040.348 + 2640 2387.9624 -2015.8865 -2015.8865 14733.46 -14733.46 + 2650 2373.4167 -2015.6186 -2015.6186 14751.659 -14751.659 +Loop time of 0.124119 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.95276 Mbytes +Step Temp PotEng pe Press press + 2650 2373.4167 -2015.6186 -2015.6186 14751.659 -14751.659 + 2673 2373.4167 -2213.3171 -2213.3171 12915.21 -12915.21 +Loop time of 0.054354 on 1 procs for 23 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2015.61862595 -2213.30411304 -2213.31710832 + Force two-norm initial, final = 71.1767 0.405312 + Force max component initial, final = 5.79656 0.055302 + Final line search alpha, max atom move = 0.0625 0.00345638 + Iterations, force evaluations = 23 47 + +Pair time (%) = 1.08134 (1989.44) +Neigh time (%) = 0.0200155 (36.8243) +Comm time (%) = 0.00589275 (10.8414) +Outpt time (%) = 0.00241542 (4.44387) +Other time (%) = -1.05531 (-1941.55) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 3 +Dangerous builds = 0 +Memory usage per processor = 6.26612 Mbytes +Step Temp PotEng pe Press press + 2650 2373.4167 -2015.6186 -2015.6186 14751.659 -14751.659 + 2660 2450.5119 -2021.4083 -2021.4083 12045.631 -12045.631 + 2670 2402.5212 -2019.0102 -2019.0102 11713.128 -11713.128 + 2680 2409.6609 -2020.2761 -2020.2761 13747.184 -13747.184 + 2690 2470.8905 -2025.1855 -2025.1855 14895.557 -14895.557 + 2700 2419.8424 -2022.7956 -2022.7956 14792.094 -14792.094 +Loop time of 0.124206 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.95276 Mbytes +Step Temp PotEng pe Press press + 2700 2419.8424 -2022.7956 -2022.7956 14792.094 -14792.094 + 2723 2419.8424 -2213.2557 -2213.2557 13230.277 -13230.277 +Loop time of 0.053272 on 1 procs for 23 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2022.79560195 -2213.23469415 -2213.25574206 + Force two-norm initial, final = 69.9402 0.489319 + Force max component initial, final = 7.23275 0.0613992 + Final line search alpha, max atom move = 0.11057 0.00678891 + Iterations, force evaluations = 23 47 + +Pair time (%) = 1.25336 (2352.76) +Neigh time (%) = 0.0226917 (42.596) +Comm time (%) = 0.0067606 (12.6907) +Outpt time (%) = 0.0027473 (5.15711) +Other time (%) = -1.23229 (-2313.2) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14252 ave 14252 max 14252 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14252 +Ave neighs/atom = 27.8904 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 6.26612 Mbytes +Step Temp PotEng pe Press press + 2700 2419.8424 -2022.7956 -2022.7956 14792.094 -14792.094 + 2710 2424.9859 -2024.1904 -2024.1904 13957.655 -13957.655 + 2720 2452.9126 -2027.1851 -2027.1851 14298.784 -14298.784 + 2730 2443.6315 -2027.852 -2027.852 15320.632 -15320.632 + 2740 2418.4716 -2027.5687 -2027.5687 15521.918 -15521.918 + 2750 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 +Loop time of 0.123042 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.95276 Mbytes +Step Temp PotEng pe Press press + 2750 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 + 2774 2412.7887 -2213.2921 -2213.2921 13184.173 -13184.173 +Loop time of 0.047287 on 1 procs for 24 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2028.63923407 -2213.27737535 -2213.29205334 + Force two-norm initial, final = 67.8626 0.537818 + Force max component initial, final = 5.9159 0.0716169 + Final line search alpha, max atom move = 0.0625 0.00447606 + Iterations, force evaluations = 24 39 + +Pair time (%) = 1.41695 (2996.5) +Neigh time (%) = 0.0266728 (56.4063) +Comm time (%) = 0.00762677 (16.1287) +Outpt time (%) = 0.00308418 (6.52227) +Other time (%) = -1.40705 (-2975.56) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 3 +Dangerous builds = 0 +Memory usage per processor = 6.26612 Mbytes +Step Temp PotEng pe Press press + 2750 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 + 2760 2340.4685 -2025.3124 -2025.3124 12959.615 -12959.615 + 2770 2272.766 -2022.1638 -2022.1638 11704.18 -11704.18 + 2780 2205.7774 -2018.82 -2018.82 12587.813 -12587.813 + 2790 2272.1053 -2023.994 -2023.994 13850.448 -13850.448 + 2800 2367.6808 -2030.9447 -2030.9447 14161.403 -14161.403 +Loop time of 0.123369 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.95276 Mbytes +Step Temp PotEng pe Press press + 2800 2367.6808 -2030.9447 -2030.9447 14161.403 -14161.403 + 2820 2367.6808 -2210.2791 -2210.2791 13363.522 -13363.522 +Loop time of 0.04913 on 1 procs for 20 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2030.94467388 -2210.26025244 -2210.27913224 + Force two-norm initial, final = 66.6779 0.825083 + Force max component initial, final = 5.8678 0.110945 + Final line search alpha, max atom move = 0.0431632 0.00478874 + Iterations, force evaluations = 20 39 + +Pair time (%) = 1.58413 (3224.38) +Neigh time (%) = 0.029346 (59.7313) +Comm time (%) = 0.00845456 (17.2086) +Outpt time (%) = 0.00341392 (6.94874) +Other time (%) = -1.57622 (-3208.26) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14226 ave 14226 max 14226 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14226 +Ave neighs/atom = 27.8395 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 6.76203 Mbytes +Step Temp PotEng pe Press press + 2800 0 -2213.2803 -2213.2803 -3389.767 3389.767 + 2810 1.2293633e-10 -2213.2803 -2213.2803 -3389.767 3389.767 + 2820 1.3480216e-09 -2213.2803 -2213.2803 -3389.767 3389.767 + 2830 6.5852325e-09 -2213.2803 -2213.2803 -3389.7667 3389.7667 + 2840 3.5467304e-08 -2213.2803 -2213.2803 -3389.7654 3389.7654 + 2850 1.4091684e-07 -2213.2804 -2213.2804 -3389.7604 3389.7604 + 2860 6.9594762e-07 -2213.2807 -2213.2807 -3389.7341 3389.7341 + 2870 3.0412185e-06 -2213.2818 -2213.2818 -3389.6264 3389.6264 + 2880 1.4596618e-05 -2213.287 -2213.287 -3388.9453 3388.9453 + 2890 3.1163323e-05 -2213.2999 -2213.2999 -3387.5726 3387.5726 + 2900 3.6041997e-05 -2213.3227 -2213.3227 -3384.7058 3384.7058 + 2910 1.8568935e-07 -2213.3239 -2213.3239 -3384.7468 3384.7468 + 2920 3.6920855e-06 -2213.3261 -2213.3261 -3384.5942 3384.5942 + 2930 9.4360846e-06 -2213.332 -2213.332 -3384.0101 3384.0101 + 2940 1.1710672e-08 -2213.3346 -2213.3346 -3383.7041 3383.7041 + 2950 6.0726996e-07 -2213.3349 -2213.3349 -3383.6743 3383.6743 + 2960 1.1429597e-07 -2213.3354 -2213.3354 -3383.6101 3383.6101 + 2970 4.5634608e-08 -2213.3355 -2213.3355 -3383.6009 3383.6009 + 2980 5.3141648e-07 -2213.3358 -2213.3358 -3383.5678 3383.5678 + 2990 1.5459803e-06 -2213.3366 -2213.3366 -3383.4724 3383.4724 + 3000 1.8362091e-10 -2213.3372 -2213.3372 -3383.4083 3383.4083 +Loop time of 0.201281 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2213.28029768 -2213.33724928 -2213.33724928 + Force two-norm initial, final = 0.377272 0.0128535 + Force max component initial, final = 0.037084 0.000961095 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.176391 (87.6344) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0016129 (0.801318) +Outpt time (%) = 0.0013361 (0.663797) +Other time (%) = 0.0219407 (10.9005) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 6.76203 Mbytes +Step Temp PotEng pe Press press + 3000 0 -2213.3372 -2213.3372 -3383.4083 3383.4083 + 3010 1.4269833e-13 -2213.3372 -2213.3372 -3383.4083 3383.4083 + 3020 1.5647392e-12 -2213.3372 -2213.3372 -3383.4083 3383.4083 + 3030 7.6441398e-12 -2213.3372 -2213.3372 -3383.4083 3383.4083 + 3040 4.1183032e-11 -2213.3372 -2213.3372 -3383.4083 3383.4083 + 3050 1.6369583e-10 -2213.3372 -2213.3372 -3383.4083 3383.4083 + 3060 8.1324471e-10 -2213.3372 -2213.3372 -3383.4082 3383.4082 + 3070 3.6429029e-09 -2213.3373 -2213.3373 -3383.4081 3383.4081 + 3080 2.3513179e-08 -2213.3373 -2213.3373 -3383.4074 3383.4074 + 3090 5.0934773e-08 -2213.3373 -2213.3373 -3383.4054 3383.4054 + 3100 1.1373396e-07 -2213.3373 -2213.3373 -3383.399 3383.399 + 3105 3.5240217e-09 -2213.3373 -2213.3373 -3383.3988 3383.3988 +Loop time of 0.106132 on 1 procs for 105 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33724928 -2213.33734856 -2213.33734922 + Force two-norm initial, final = 0.0128535 0.00683845 + Force max component initial, final = 0.000961095 0.000532183 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 105 105 + +Pair time (%) = 0.0934894 (88.0878) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00085187 (0.802651) +Outpt time (%) = 0.000666618 (0.628103) +Other time (%) = 0.0111241 (10.4814) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 6.76203 Mbytes +Step Temp PotEng pe Press press + 1550 2332.3338 -2022.3745 -2022.3745 17051.483 -17051.483 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1550 2332.3338 -2022.3745 -2022.3745 17051.483 -17051.483 + 1560 2432.8567 -2029.5459 -2029.5459 15515.221 -15515.221 + 1570 2445.7821 -2030.9457 -2030.9457 15217.446 -15217.446 + 1580 2351.6223 -2025.2149 -2025.2149 15697.092 -15697.092 + 1590 2464.4216 -2033.0777 -2033.0777 15198.406 -15198.406 + 1600 2386.2043 -2028.3072 -2028.3072 16586.232 -16586.232 +Loop time of 0.124684 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 4.96912 Mbytes +Step Temp PotEng pe Press press + 1600 2386.2043 -2028.3072 -2028.3072 16586.232 -16586.232 + 1621 2386.2043 -2213.3006 -2213.3006 13000.257 -13000.257 +Loop time of 0.049021 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2028.30721956 -2213.27949176 -2213.30055148 + Force two-norm initial, final = 70.1572 0.56712 + Force max component initial, final = 5.87302 0.0597908 + Final line search alpha, max atom move = 0.0713105 0.00426371 + Iterations, force evaluations = 21 42 + +Pair time (%) = 0.261075 (532.577) +Neigh time (%) = 0.00332689 (6.78667) +Comm time (%) = 0.0017333 (3.53584) +Outpt time (%) = 0.000997305 (2.03444) +Other time (%) = -0.218111 (-444.934) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 4.77839 Mbytes +Step Temp PotEng pe Press press + 1600 0 -2213.2368 -2213.2368 -3396.2547 3396.2547 + 1610 1.903962e-10 -2213.2368 -2213.2368 -3396.2547 3396.2547 + 1620 2.0876144e-09 -2213.2368 -2213.2368 -3396.254 3396.254 + 1630 1.0194107e-08 -2213.2368 -2213.2368 -3396.251 3396.251 + 1640 5.4814382e-08 -2213.2368 -2213.2368 -3396.2345 3396.2345 + 1650 2.158592e-07 -2213.2369 -2213.2369 -3396.1746 3396.1746 + 1660 1.0323469e-06 -2213.2374 -2213.2374 -3395.8743 3395.8743 + 1670 3.80974e-06 -2213.2391 -2213.2391 -3394.881 3394.881 + 1680 1.6457149e-05 -2213.2463 -2213.2463 -3391.3417 3391.3417 + 1690 5.1426729e-05 -2213.2664 -2213.2664 -3390.7619 3390.7619 + 1700 0.00011186626 -2213.3179 -2213.3179 -3385.9329 3385.9329 + 1710 1.5692813e-06 -2213.3361 -2213.3361 -3385.8059 3385.8059 + 1720 3.620037e-07 -2213.3366 -2213.3366 -3383.7626 3383.7626 + 1730 8.9550746e-07 -2213.337 -2213.337 -3383.1443 3383.1443 + 1740 1.6933592e-07 -2213.3373 -2213.3373 -3383.5474 3383.5474 + 1750 2.109086e-08 -2213.3373 -2213.3373 -3383.4057 3383.4057 + 1760 9.955035e-08 -2213.3373 -2213.3373 -3383.3181 3383.3181 + 1770 8.0436033e-09 -2213.3374 -2213.3374 -3383.2071 3383.2071 + 1772 2.4465942e-08 -2213.3374 -2213.3374 -3383.3258 3383.3258 +Loop time of 0.16973 on 1 procs for 172 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.23675492 -2213.33737864 -2213.33738192 + Force two-norm initial, final = 0.469509 0.00765401 + Force max component initial, final = 0.0569166 0.000591365 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 172 172 + +Pair time (%) = 0.153308 (90.3249) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00136995 (0.807137) +Outpt time (%) = 0.00115275 (0.679169) +Other time (%) = 0.0138988 (8.1888) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.77839 Mbytes +Step Temp PotEng pe Press press + 1772 0 -2213.3374 -2213.3374 -3383.3258 3383.3258 + 1780 2.8333757e-14 -2213.3374 -2213.3374 -3383.3258 3383.3258 + 1790 3.5758824e-13 -2213.3374 -2213.3374 -3383.3258 3383.3258 + 1800 1.9858165e-12 -2213.3374 -2213.3374 -3383.3258 3383.3258 + 1810 1.0242626e-11 -2213.3374 -2213.3374 -3383.326 3383.326 + 1820 4.2987756e-11 -2213.3374 -2213.3374 -3383.3267 3383.3267 + 1830 1.8887766e-10 -2213.3374 -2213.3374 -3383.33 3383.33 + 1840 6.4068014e-10 -2213.3374 -2213.3374 -3383.3421 3383.3421 + 1850 1.3996876e-09 -2213.3374 -2213.3374 -3383.3833 3383.3833 + 1860 2.5640256e-09 -2213.3374 -2213.3374 -3383.4044 3383.4044 + 1870 5.6679589e-09 -2213.3374 -2213.3374 -3383.4181 3383.4181 + 1880 7.8768986e-10 -2213.3374 -2213.3374 -3383.4161 3383.4161 + 1890 1.0600335e-10 -2213.3374 -2213.3374 -3383.3914 3383.3914 + 1900 9.8260169e-11 -2213.3374 -2213.3374 -3383.399 3383.399 + 1910 2.098434e-10 -2213.3374 -2213.3374 -3383.405 3383.405 + 1920 6.104512e-13 -2213.3374 -2213.3374 -3383.3935 3383.3935 + 1930 7.5910207e-12 -2213.3374 -2213.3374 -3383.3954 3383.3954 + 1940 1.6410872e-11 -2213.3374 -2213.3374 -3383.3954 3383.3954 + 1950 4.5082819e-14 -2213.3374 -2213.3374 -3383.3945 3383.3945 + 1960 1.5540537e-13 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 1970 6.3115738e-15 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 1972 1.4476866e-14 -2213.3374 -2213.3374 -3383.3946 3383.3946 +Loop time of 0.196571 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2213.33738192 -2213.3373891 -2213.3373891 + Force two-norm initial, final = 0.00765401 1.17543e-05 + Force max component initial, final = 0.000591365 9.52569e-07 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.177917 (90.51) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00158095 (0.804265) +Outpt time (%) = 0.00142789 (0.726398) +Other time (%) = 0.0156457 (7.95933) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.77839 Mbytes +Step Temp PotEng pe Press press + 1600 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 + 1610 2395.4954 -2027.8284 -2027.8284 15318.247 -15318.247 + 1620 2410.4867 -2029.0822 -2029.0822 14916.579 -14916.579 + 1630 2410.4073 -2029.2896 -2029.2896 13799.243 -13799.243 + 1640 2373.75 -2027.0391 -2027.0391 13445.864 -13445.864 + 1650 2367.6754 -2026.7338 -2026.7338 14253.354 -14253.354 +Loop time of 0.123196 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.46503 Mbytes +Step Temp PotEng pe Press press + 1650 2367.6754 -2026.7338 -2026.7338 14253.354 -14253.354 + 1674 2367.6754 -2213.3239 -2213.3239 12875.176 -12875.176 +Loop time of 0.0563829 on 1 procs for 24 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2026.73378441 -2213.31685124 -2213.32390268 + Force two-norm initial, final = 69.2699 0.312392 + Force max component initial, final = 7.14375 0.0388695 + Final line search alpha, max atom move = 0.0625 0.00242934 + Iterations, force evaluations = 24 51 + +Pair time (%) = 0.351251 (622.975) +Neigh time (%) = 0.00333476 (5.91449) +Comm time (%) = 0.00252199 (4.47297) +Outpt time (%) = 0.00175905 (3.11983) +Other time (%) = -0.302484 (-536.482) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14252 ave 14252 max 14252 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14252 +Ave neighs/atom = 27.8904 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.2743 Mbytes +Step Temp PotEng pe Press press + 1650 0 -2213.2368 -2213.2368 -3396.2547 3396.2547 + 1660 1.9039636e-10 -2213.2368 -2213.2368 -3396.2547 3396.2547 + 1670 2.0876397e-09 -2213.2368 -2213.2368 -3396.254 3396.254 + 1680 1.019501e-08 -2213.2368 -2213.2368 -3396.251 3396.251 + 1690 5.4836787e-08 -2213.2368 -2213.2368 -3396.2345 3396.2345 + 1700 2.1631012e-07 -2213.2369 -2213.2369 -3396.1746 3396.1746 + 1710 1.0410765e-06 -2213.2374 -2213.2374 -3395.8734 3395.8734 + 1720 3.9776375e-06 -2213.2391 -2213.2391 -3394.8661 3394.8661 + 1730 1.9726636e-05 -2213.2468 -2213.2468 -3391.1907 3391.1907 + 1740 4.9424717e-05 -2213.2674 -2213.2674 -3390.6625 3390.6625 + 1750 0.00010131083 -2213.3169 -2213.3169 -3385.5927 3385.5927 + 1760 5.8765903e-07 -2213.3359 -2213.3359 -3382.4903 3382.4903 + 1770 3.0721118e-07 -2213.3363 -2213.3363 -3383.8568 3383.8568 + 1780 1.1126337e-06 -2213.3369 -2213.3369 -3383.8586 3383.8586 + 1790 5.0779858e-08 -2213.3372 -2213.3372 -3383.1953 3383.1953 + 1800 1.8539281e-08 -2213.3373 -2213.3373 -3383.473 3383.473 + 1810 9.4598749e-08 -2213.3373 -2213.3373 -3383.5575 3383.5575 + 1820 8.1320268e-09 -2213.3374 -2213.3374 -3383.3351 3383.3351 + 1821 1.0474048e-08 -2213.3374 -2213.3374 -3383.3871 3383.3871 +Loop time of 0.169754 on 1 procs for 171 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.23675492 -2213.33735318 -2213.33735427 + Force two-norm initial, final = 0.469509 0.00837425 + Force max component initial, final = 0.0569166 0.00207917 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 171 171 + +Pair time (%) = 0.152383 (89.7669) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00136542 (0.804354) +Outpt time (%) = 0.00114703 (0.675702) +Other time (%) = 0.0148587 (8.75309) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.2743 Mbytes +Step Temp PotEng pe Press press + 1821 0 -2213.3374 -2213.3374 -3383.3871 3383.3871 + 1822 4.9115389e-16 -2213.3374 -2213.3374 -3383.3871 3383.3871 +Loop time of 0.00215411 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33735427 -2213.33735427 -2213.33735427 + Force two-norm initial, final = 0.00837425 0.00837425 + Force max component initial, final = 0.00207917 0.00207917 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00186801 (86.7183) +Neigh time (%) = 0 (0) +Comm time (%) = 1.62125e-05 (0.752629) +Outpt time (%) = 0 (0) +Other time (%) = 0.00026989 (12.5291) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.2743 Mbytes +Step Temp PotEng pe Press press + 1650 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 + 1660 2399.0215 -2027.7867 -2027.7867 15349.838 -15349.838 + 1670 2414.985 -2028.8963 -2028.8963 14973.949 -14973.949 + 1680 2415.598 -2028.9999 -2028.9999 13861.855 -13861.855 + 1690 2379.4271 -2026.6832 -2026.6832 13499.579 -13499.579 + 1700 2372.6321 -2026.2702 -2026.2702 14300.895 -14300.895 +Loop time of 0.123292 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.96094 Mbytes +Step Temp PotEng pe Press press + 1700 2372.6321 -2026.2702 -2026.2702 14300.895 -14300.895 + 1720 2372.6321 -2213.2886 -2213.2886 12900.497 -12900.497 +Loop time of 0.0414021 on 1 procs for 20 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2026.27016518 -2213.27096503 -2213.28864614 + Force two-norm initial, final = 69.3408 0.451586 + Force max component initial, final = 7.15351 0.0517507 + Final line search alpha, max atom move = 0.0625 0.00323442 + Iterations, force evaluations = 20 34 + +Pair time (%) = 0.160619 (387.95) +Neigh time (%) = 0.00333619 (8.05802) +Comm time (%) = 0.00082612 (1.99536) +Outpt time (%) = 0.000329733 (0.796416) +Other time (%) = -0.123709 (-298.799) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14252 ave 14252 max 14252 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14252 +Ave neighs/atom = 27.8904 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.77021 Mbytes +Step Temp PotEng pe Press press + 1700 0 -2213.2368 -2213.2368 -3396.2547 3396.2547 + 1710 1.9039631e-10 -2213.2368 -2213.2368 -3396.2547 3396.2547 + 1720 2.0876326e-09 -2213.2368 -2213.2368 -3396.254 3396.254 + 1730 1.0194757e-08 -2213.2368 -2213.2368 -3396.251 3396.251 + 1740 5.4830491e-08 -2213.2368 -2213.2368 -3396.2345 3396.2345 + 1750 2.1618289e-07 -2213.2369 -2213.2369 -3396.1746 3396.1746 + 1760 1.0385676e-06 -2213.2374 -2213.2374 -3395.8736 3395.8736 + 1770 3.9254435e-06 -2213.2391 -2213.2391 -3394.8706 3394.8706 + 1780 1.8325122e-05 -2213.2466 -2213.2466 -3391.2442 3391.2442 + 1790 4.9838004e-05 -2213.2669 -2213.2669 -3390.6981 3390.6981 + 1800 0.00011285097 -2213.3181 -2213.3181 -3385.9871 3385.9871 + 1810 8.1872924e-07 -2213.3358 -2213.3358 -3382.9198 3382.9198 + 1820 2.9812713e-07 -2213.3361 -2213.3361 -3384.0801 3384.0801 + 1830 1.0603178e-06 -2213.3367 -2213.3367 -3383.7592 3383.7592 + 1840 5.0459013e-08 -2213.3372 -2213.3372 -3382.6938 3382.6938 + 1850 1.715067e-08 -2213.3372 -2213.3372 -3383.6069 3383.6069 + 1860 1.0846694e-07 -2213.3373 -2213.3373 -3383.5056 3383.5056 + 1870 1.5983957e-07 -2213.3374 -2213.3374 -3383.6626 3383.6626 + 1874 7.6586338e-09 -2213.3374 -2213.3374 -3383.4412 3383.4412 +Loop time of 0.173376 on 1 procs for 174 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.23675492 -2213.33736535 -2213.33736644 + Force two-norm initial, final = 0.469509 0.00587338 + Force max component initial, final = 0.0569166 0.000589953 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 174 174 + +Pair time (%) = 0.155107 (89.463) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00140166 (0.808453) +Outpt time (%) = 0.00114632 (0.661174) +Other time (%) = 0.0157206 (9.06736) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.77021 Mbytes +Step Temp PotEng pe Press press + 1874 0 -2213.3374 -2213.3374 -3383.4412 3383.4412 + 1875 2.4160288e-16 -2213.3374 -2213.3374 -3383.4412 3383.4412 +Loop time of 0.0021379 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33736644 -2213.33736644 -2213.33736644 + Force two-norm initial, final = 0.00587338 0.00587338 + Force max component initial, final = 0.000589953 0.000589953 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00187778 (87.8332) +Neigh time (%) = 0 (0) +Comm time (%) = 1.5974e-05 (0.747184) +Outpt time (%) = 0 (0) +Other time (%) = 0.000244141 (11.4196) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.77021 Mbytes +Step Temp PotEng pe Press press + 1600 2386.2043 -2028.3072 -2028.3072 16586.232 -16586.232 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1600 2386.2043 -2028.3072 -2028.3072 16586.232 -16586.232 + 1610 2288.1726 -2021.8028 -2021.8028 16400.991 -16400.991 + 1620 2434.8559 -2031.3584 -2031.3584 16028.052 -16028.052 + 1630 2456.8598 -2032.6971 -2032.6971 16847.851 -16847.851 + 1640 2408.0776 -2029.4432 -2029.4432 16811.757 -16811.757 + 1650 2397.4322 -2028.7201 -2028.7201 15469.927 -15469.927 +Loop time of 0.124112 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 4.96912 Mbytes +Step Temp PotEng pe Press press + 1650 2397.4322 -2028.7201 -2028.7201 15469.927 -15469.927 + 1671 2397.4322 -2213.2904 -2213.2904 13081.727 -13081.727 +Loop time of 0.052758 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2028.72013166 -2213.27480133 -2213.29035342 + Force two-norm initial, final = 70.9326 0.613581 + Force max component initial, final = 7.23444 0.0647895 + Final line search alpha, max atom move = 0.0625 0.00404934 + Iterations, force evaluations = 21 45 + +Pair time (%) = 0.172591 (327.138) +Neigh time (%) = 0.00335598 (6.36109) +Comm time (%) = 0.000907183 (1.71952) +Outpt time (%) = 0.000334024 (0.633126) +Other time (%) = -0.124431 (-235.852) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 4.77839 Mbytes +Step Temp PotEng pe Press press + 1650 0 -2213.3006 -2213.3006 -3388.355 3388.355 + 1660 2.7779207e-10 -2213.3006 -2213.3006 -3388.355 3388.355 + 1670 3.0458308e-09 -2213.3006 -2213.3006 -3388.3548 3388.3548 + 1680 1.4872375e-08 -2213.3006 -2213.3006 -3388.3542 3388.3542 + 1690 7.9942982e-08 -2213.3006 -2213.3006 -3388.351 3388.351 + 1700 3.14469e-07 -2213.3007 -2213.3007 -3388.339 3388.339 + 1710 1.4945056e-06 -2213.3015 -2213.3015 -3388.2766 3388.2766 + 1720 5.4023854e-06 -2213.3038 -2213.3038 -3388.0375 3388.0375 + 1730 2.0177025e-05 -2213.3117 -2213.3117 -3386.6174 3386.6174 + 1740 2.2596202e-05 -2213.3208 -2213.3208 -3384.5959 3384.5959 + 1750 2.1579574e-05 -2213.3311 -2213.3311 -3382.7545 3382.7545 + 1760 2.4416637e-06 -2213.3353 -2213.3353 -3383.944 3383.944 + 1770 5.0993634e-07 -2213.3359 -2213.3359 -3383.2452 3383.2452 + 1780 1.2743725e-06 -2213.3366 -2213.3366 -3383.5472 3383.5472 + 1790 8.1089085e-08 -2213.3371 -2213.3371 -3383.5967 3383.5967 + 1800 2.817385e-08 -2213.3371 -2213.3371 -3383.3971 3383.3971 + 1810 1.5247229e-07 -2213.3372 -2213.3372 -3383.4062 3383.4062 + 1820 2.2278323e-07 -2213.3373 -2213.3373 -3383.3295 3383.3295 + 1830 3.7407688e-09 -2213.3374 -2213.3374 -3383.4006 3383.4006 + 1832 6.1944792e-09 -2213.3374 -2213.3374 -3383.3945 3383.3945 +Loop time of 0.180798 on 1 procs for 182 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.30055148 -2213.33735555 -2213.3373562 + Force two-norm initial, final = 0.56712 0.00789048 + Force max component initial, final = 0.0597908 0.000615123 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 182 182 + +Pair time (%) = 0.1623 (89.7686) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00143409 (0.7932) +Outpt time (%) = 0.0012207 (0.675176) +Other time (%) = 0.0158434 (8.76304) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.77839 Mbytes +Step Temp PotEng pe Press press + 1832 0 -2213.3374 -2213.3374 -3383.3945 3383.3945 + 1833 4.360467e-16 -2213.3374 -2213.3374 -3383.3945 3383.3945 +Loop time of 0.002141 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.3373562 -2213.3373562 -2213.3373562 + Force two-norm initial, final = 0.00789048 0.00789048 + Force max component initial, final = 0.000615123 0.000615123 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00186896 (87.294) +Neigh time (%) = 0 (0) +Comm time (%) = 2.02656e-05 (0.946548) +Outpt time (%) = 0 (0) +Other time (%) = 0.00025177 (11.7595) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.77839 Mbytes +Step Temp PotEng pe Press press + 1650 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 + 1660 2399.9675 -2027.7756 -2027.7756 15358.286 -15358.286 + 1670 2416.2601 -2028.8461 -2028.8461 14989.876 -14989.876 + 1680 2417.1559 -2028.9183 -2028.9183 13880.357 -13880.357 + 1690 2381.2028 -2026.5778 -2026.5778 13516.917 -13516.917 + 1700 2374.304 -2026.1293 -2026.1293 14317.592 -14317.592 +Loop time of 0.123481 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.46503 Mbytes +Step Temp PotEng pe Press press + 1700 2374.304 -2026.1293 -2026.1293 14317.592 -14317.592 + 1720 2374.304 -2213.2885 -2213.2885 12913.252 -12913.252 +Loop time of 0.0414131 on 1 procs for 20 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2026.12933444 -2213.26813047 -2213.28850602 + Force two-norm initial, final = 69.3636 0.461337 + Force max component initial, final = 7.15659 0.0845325 + Final line search alpha, max atom move = 0.0525704 0.00444391 + Iterations, force evaluations = 20 34 + +Pair time (%) = 0.160813 (388.315) +Neigh time (%) = 0.00332761 (8.03516) +Comm time (%) = 0.000819683 (1.97929) +Outpt time (%) = 0.000333071 (0.804265) +Other time (%) = -0.123881 (-299.134) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14252 ave 14252 max 14252 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14252 +Ave neighs/atom = 27.8904 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.2743 Mbytes +Step Temp PotEng pe Press press + 1700 0 -2213.3006 -2213.3006 -3388.355 3388.355 + 1710 2.7779202e-10 -2213.3006 -2213.3006 -3388.355 3388.355 + 1720 3.0458228e-09 -2213.3006 -2213.3006 -3388.3548 3388.3548 + 1730 1.4872089e-08 -2213.3006 -2213.3006 -3388.3542 3388.3542 + 1740 7.9935903e-08 -2213.3006 -2213.3006 -3388.351 3388.351 + 1750 3.1432659e-07 -2213.3007 -2213.3007 -3388.339 3388.339 + 1760 1.4917548e-06 -2213.3015 -2213.3015 -3388.2766 3388.2766 + 1770 5.3498097e-06 -2213.3038 -2213.3038 -3388.0384 3388.0384 + 1780 1.919461e-05 -2213.3115 -2213.3115 -3386.6434 3386.6434 + 1790 2.3599656e-05 -2213.3208 -2213.3208 -3384.6496 3384.6496 + 1800 2.3196535e-05 -2213.3314 -2213.3314 -3382.7678 3382.7678 + 1810 2.4643348e-06 -2213.3348 -2213.3348 -3383.3078 3383.3078 + 1820 8.1931074e-07 -2213.3353 -2213.3353 -3383.5544 3383.5544 + 1830 2.2850573e-06 -2213.3364 -2213.3364 -3383.2655 3383.2655 + 1840 1.6674163e-07 -2213.3369 -2213.3369 -3383.5464 3383.5464 + 1850 5.1142061e-08 -2213.337 -2213.337 -3383.4639 3383.4639 + 1860 3.6080382e-07 -2213.3372 -2213.3372 -3383.4022 3383.4022 + 1870 3.7056281e-07 -2213.3374 -2213.3374 -3383.2202 3383.2202 + 1880 2.0851717e-09 -2213.3374 -2213.3374 -3383.4057 3383.4057 + 1881 2.6884154e-09 -2213.3374 -2213.3374 -3383.3956 3383.3956 +Loop time of 0.179999 on 1 procs for 181 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.30055148 -2213.3373868 -2213.33738706 + Force two-norm initial, final = 0.56712 0.00354784 + Force max component initial, final = 0.0597908 0.000378404 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 181 181 + +Pair time (%) = 0.161204 (89.5581) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00143933 (0.799633) +Outpt time (%) = 0.00120306 (0.66837) +Other time (%) = 0.0161529 (8.97385) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.2743 Mbytes +Step Temp PotEng pe Press press + 1881 0 -2213.3374 -2213.3374 -3383.3956 3383.3956 + 1882 8.8156415e-17 -2213.3374 -2213.3374 -3383.3956 3383.3956 +Loop time of 0.00213408 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738706 -2213.33738706 -2213.33738706 + Force two-norm initial, final = 0.00354784 0.00354784 + Force max component initial, final = 0.000378404 0.000378404 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00187516 (87.8673) +Neigh time (%) = 0 (0) +Comm time (%) = 1.5974e-05 (0.74852) +Outpt time (%) = 0 (0) +Other time (%) = 0.000242949 (11.3842) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.2743 Mbytes +Step Temp PotEng pe Press press + 1700 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 + 1710 2399.896 -2027.7764 -2027.7764 15357.653 -15357.653 + 1720 2416.1542 -2028.85 -2028.85 14988.598 -14988.598 + 1730 2417.0105 -2028.925 -2028.925 13878.685 -13878.685 + 1740 2381.0051 -2026.5875 -2026.5875 13514.949 -13514.949 + 1750 2374.069 -2026.144 -2026.144 14315.122 -14315.122 +Loop time of 0.12291 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.96094 Mbytes +Step Temp PotEng pe Press press + 1750 2374.069 -2026.144 -2026.144 14315.122 -14315.122 + 1770 2374.069 -2213.2882 -2213.2882 12910.695 -12910.695 +Loop time of 0.041626 on 1 procs for 20 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2026.14395868 -2213.26805179 -2213.28822947 + Force two-norm initial, final = 69.3609 0.453321 + Force max component initial, final = 7.15623 0.0773247 + Final line search alpha, max atom move = 0.0539685 0.0041731 + Iterations, force evaluations = 20 34 + +Pair time (%) = 0.160465 (385.491) +Neigh time (%) = 0.00332785 (7.99464) +Comm time (%) = 0.000820875 (1.97203) +Outpt time (%) = 0.000328779 (0.789841) +Other time (%) = -0.123316 (-296.248) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14252 ave 14252 max 14252 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14252 +Ave neighs/atom = 27.8904 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.77021 Mbytes +Step Temp PotEng pe Press press + 1750 0 -2213.3006 -2213.3006 -3388.355 3388.355 + 1760 2.7779202e-10 -2213.3006 -2213.3006 -3388.355 3388.355 + 1770 3.0458229e-09 -2213.3006 -2213.3006 -3388.3548 3388.3548 + 1780 1.4872092e-08 -2213.3006 -2213.3006 -3388.3542 3388.3542 + 1790 7.9935973e-08 -2213.3006 -2213.3006 -3388.351 3388.351 + 1800 3.1432795e-07 -2213.3007 -2213.3007 -3388.339 3388.339 + 1810 1.491777e-06 -2213.3015 -2213.3015 -3388.2766 3388.2766 + 1820 5.3499076e-06 -2213.3038 -2213.3038 -3388.0384 3388.0384 + 1830 1.9161704e-05 -2213.3115 -2213.3115 -3386.6439 3386.6439 + 1840 2.3583288e-05 -2213.3208 -2213.3208 -3384.6523 3384.6523 + 1850 2.3273759e-05 -2213.3314 -2213.3314 -3382.7659 3382.7659 + 1860 1.8049904e-06 -2213.3356 -2213.3356 -3382.8249 3382.8249 + 1870 4.7725775e-07 -2213.3367 -2213.3367 -3383.4148 3383.4148 + 1880 7.5354839e-07 -2213.3371 -2213.3371 -3383.2496 3383.2496 + 1890 2.7061835e-08 -2213.3373 -2213.3373 -3383.5822 3383.5822 + 1900 7.424164e-09 -2213.3374 -2213.3374 -3383.3644 3383.3644 + 1910 3.6991309e-08 -2213.3374 -2213.3374 -3383.3746 3383.3746 + 1920 1.9974737e-09 -2213.3374 -2213.3374 -3383.4325 3383.4325 + 1922 3.5271325e-09 -2213.3374 -2213.3374 -3383.3996 3383.3996 +Loop time of 0.176229 on 1 procs for 172 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.30055148 -2213.33737979 -2213.33738013 + Force two-norm initial, final = 0.56712 0.00441086 + Force max component initial, final = 0.0597908 0.000399661 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 172 172 + +Pair time (%) = 0.154103 (87.4448) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00139165 (0.789682) +Outpt time (%) = 0.00115895 (0.65764) +Other time (%) = 0.0195754 (11.1079) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.77021 Mbytes +Step Temp PotEng pe Press press + 1922 0 -2213.3374 -2213.3374 -3383.3996 3383.3996 + 1923 1.3626153e-16 -2213.3374 -2213.3374 -3383.3996 3383.3996 +Loop time of 0.00220299 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738013 -2213.33738013 -2213.33738013 + Force two-norm initial, final = 0.00441086 0.00441086 + Force max component initial, final = 0.000399661 0.000399661 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00189519 (86.0281) +Neigh time (%) = 0 (0) +Comm time (%) = 1.71661e-05 (0.779221) +Outpt time (%) = 0 (0) +Other time (%) = 0.000290632 (13.1926) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.77021 Mbytes +Step Temp PotEng pe Press press + 1750 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 + 1760 2399.7949 -2027.7775 -2027.7775 15356.763 -15356.763 + 1770 2415.9957 -2028.8554 -2028.8554 14986.723 -14986.723 + 1780 2416.786 -2028.935 -2028.935 13876.121 -13876.121 + 1790 2380.6969 -2026.6024 -2026.6024 13511.832 -13511.832 + 1800 2373.6947 -2026.1665 -2026.1665 14311.164 -14311.164 +Loop time of 0.12385 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.45685 Mbytes +Step Temp PotEng pe Press press + 1800 2373.6947 -2026.1665 -2026.1665 14311.164 -14311.164 + 1820 2373.6947 -2213.2882 -2213.2882 12907.171 -12907.171 +Loop time of 0.0416481 on 1 procs for 20 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2026.16652951 -2213.26825358 -2213.28819682 + Force two-norm initial, final = 69.3565 0.451708 + Force max component initial, final = 7.15566 0.0699404 + Final line search alpha, max atom move = 0.0559213 0.00391116 + Iterations, force evaluations = 20 34 + +Pair time (%) = 0.161416 (387.571) +Neigh time (%) = 0.00333071 (7.99725) +Comm time (%) = 0.000823259 (1.9767) +Outpt time (%) = 0.000341415 (0.819761) +Other time (%) = -0.124264 (-298.365) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14252 ave 14252 max 14252 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14252 +Ave neighs/atom = 27.8904 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 6.26612 Mbytes +Step Temp PotEng pe Press press + 1800 0 -2213.3006 -2213.3006 -3388.355 3388.355 + 1810 2.7779202e-10 -2213.3006 -2213.3006 -3388.355 3388.355 + 1820 3.0458232e-09 -2213.3006 -2213.3006 -3388.3548 3388.3548 + 1830 1.4872103e-08 -2213.3006 -2213.3006 -3388.3542 3388.3542 + 1840 7.9936251e-08 -2213.3006 -2213.3006 -3388.351 3388.351 + 1850 3.1433349e-07 -2213.3007 -2213.3007 -3388.339 3388.339 + 1860 1.4918798e-06 -2213.3015 -2213.3015 -3388.2766 3388.2766 + 1870 5.3515352e-06 -2213.3038 -2213.3038 -3388.0384 3388.0384 + 1880 1.9157705e-05 -2213.3115 -2213.3115 -3386.6436 3386.6436 + 1890 2.3551938e-05 -2213.3208 -2213.3208 -3384.6534 3384.6534 + 1900 2.3301436e-05 -2213.3314 -2213.3314 -3382.7626 3382.7626 + 1910 2.4747535e-06 -2213.3348 -2213.3348 -3383.3011 3383.3011 + 1920 8.225062e-07 -2213.3353 -2213.3353 -3383.5537 3383.5537 + 1930 2.283503e-06 -2213.3364 -2213.3364 -3383.263 3383.263 + 1940 1.6849902e-07 -2213.3369 -2213.3369 -3383.5465 3383.5465 + 1950 5.1228876e-08 -2213.337 -2213.337 -3383.4635 3383.4635 + 1960 3.593176e-07 -2213.3372 -2213.3372 -3383.4021 3383.4021 + 1970 3.650815e-07 -2213.3374 -2213.3374 -3383.2153 3383.2153 + 1980 2.0546335e-09 -2213.3374 -2213.3374 -3383.4077 3383.4077 + 1981 2.6569368e-09 -2213.3374 -2213.3374 -3383.3963 3383.3963 +Loop time of 0.18622 on 1 procs for 181 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.30055148 -2213.33738671 -2213.33738698 + Force two-norm initial, final = 0.56712 0.00356388 + Force max component initial, final = 0.0597908 0.000367145 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 181 181 + +Pair time (%) = 0.16214 (87.0689) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00146723 (0.787901) +Outpt time (%) = 0.00122023 (0.655261) +Other time (%) = 0.0213928 (11.4879) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 6.26612 Mbytes +Step Temp PotEng pe Press press + 1981 0 -2213.3374 -2213.3374 -3383.3963 3383.3963 + 1982 8.8955349e-17 -2213.3374 -2213.3374 -3383.3963 3383.3963 +Loop time of 0.0021379 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738698 -2213.33738698 -2213.33738698 + Force two-norm initial, final = 0.00356388 0.00356388 + Force max component initial, final = 0.000367145 0.000367145 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00187325 (87.6213) +Neigh time (%) = 0 (0) +Comm time (%) = 1.5974e-05 (0.747184) +Outpt time (%) = 0 (0) +Other time (%) = 0.000248671 (11.6315) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 6.26612 Mbytes +Step Temp PotEng pe Press press + 1800 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 + 1810 2399.6196 -2027.7794 -2027.7794 15355.224 -15355.224 + 1820 2415.7099 -2028.865 -2028.865 14983.386 -14983.386 + 1830 2416.3718 -2028.953 -2028.953 13871.412 -13871.412 + 1840 2380.1274 -2026.6298 -2026.6298 13506.012 -13506.012 + 1850 2373.0006 -2026.208 -2026.208 14303.784 -14303.784 +Loop time of 0.123418 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.95276 Mbytes +Step Temp PotEng pe Press press + 1850 2373.0006 -2026.208 -2026.208 14303.784 -14303.784 + 1870 2373.0006 -2213.2899 -2213.2899 12901.991 -12901.991 +Loop time of 0.0414431 on 1 procs for 20 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2026.20796033 -2213.26990117 -2213.28985688 + Force two-norm initial, final = 69.3484 0.466853 + Force max component initial, final = 7.15462 0.0685554 + Final line search alpha, max atom move = 0.0596778 0.00409124 + Iterations, force evaluations = 20 34 + +Pair time (%) = 0.160806 (388.016) +Neigh time (%) = 0.00332999 (8.03509) +Comm time (%) = 0.000821829 (1.98303) +Outpt time (%) = 0.000332117 (0.801381) +Other time (%) = -0.123847 (-298.835) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14252 ave 14252 max 14252 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14252 +Ave neighs/atom = 27.8904 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 6.76203 Mbytes +Step Temp PotEng pe Press press + 1850 0 -2213.3006 -2213.3006 -3388.355 3388.355 + 1860 2.7779203e-10 -2213.3006 -2213.3006 -3388.355 3388.355 + 1870 3.0458244e-09 -2213.3006 -2213.3006 -3388.3548 3388.3548 + 1880 1.4872144e-08 -2213.3006 -2213.3006 -3388.3542 3388.3542 + 1890 7.9937262e-08 -2213.3006 -2213.3006 -3388.351 3388.351 + 1900 3.1435381e-07 -2213.3007 -2213.3007 -3388.339 3388.339 + 1910 1.4922696e-06 -2213.3015 -2213.3015 -3388.2766 3388.2766 + 1920 5.3587761e-06 -2213.3038 -2213.3038 -3388.0383 3388.0383 + 1930 1.9275915e-05 -2213.3116 -2213.3116 -3386.6403 3386.6403 + 1940 2.3467365e-05 -2213.3208 -2213.3208 -3384.6476 3384.6476 + 1950 2.3125469e-05 -2213.3313 -2213.3313 -3382.7558 3382.7558 + 1960 2.488443e-06 -2213.3348 -2213.3348 -3383.322 3383.322 + 1970 8.317764e-07 -2213.3353 -2213.3353 -3383.5536 3383.5536 + 1980 2.2829578e-06 -2213.3364 -2213.3364 -3383.2734 3383.2734 + 1990 1.7021549e-07 -2213.3369 -2213.3369 -3383.5449 3383.5449 + 2000 5.2200061e-08 -2213.337 -2213.337 -3383.4643 3383.4643 + 2010 3.6301312e-07 -2213.3372 -2213.3372 -3383.4072 3383.4072 + 2020 3.619141e-07 -2213.3374 -2213.3374 -3383.2036 3383.2036 + 2030 2.1468783e-09 -2213.3374 -2213.3374 -3383.4147 3383.4147 + 2031 2.7717767e-09 -2213.3374 -2213.3374 -3383.3987 3383.3987 +Loop time of 0.180184 on 1 procs for 181 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.30055148 -2213.33738646 -2213.33738672 + Force two-norm initial, final = 0.56712 0.00360642 + Force max component initial, final = 0.0597908 0.000339429 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 181 181 + +Pair time (%) = 0.161444 (89.5994) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00145483 (0.807414) +Outpt time (%) = 0.00124145 (0.688988) +Other time (%) = 0.0160439 (8.90418) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 6.76203 Mbytes +Step Temp PotEng pe Press press + 2031 0 -2213.3374 -2213.3374 -3383.3987 3383.3987 + 2032 9.1091801e-17 -2213.3374 -2213.3374 -3383.3987 3383.3987 +Loop time of 0.00213695 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738672 -2213.33738672 -2213.33738672 + Force two-norm initial, final = 0.00360642 0.00360642 + Force max component initial, final = 0.000339429 0.000339429 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00187302 (87.6492) +Neigh time (%) = 0 (0) +Comm time (%) = 1.69277e-05 (0.792145) +Outpt time (%) = 0 (0) +Other time (%) = 0.000247002 (11.5586) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 6.76203 Mbytes +Step Temp PotEng pe Press press + 1850 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 + 1860 2399.2841 -2027.783 -2027.783 15352.286 -15352.286 + 1870 2415.1538 -2028.8832 -2028.8832 14976.929 -14976.929 + 1880 2415.5645 -2028.9879 -2028.9879 13862.227 -13862.227 + 1890 2379.0342 -2026.6829 -2026.6829 13494.765 -13494.765 + 1900 2371.6944 -2026.2876 -2026.2876 14289.867 -14289.867 +Loop time of 0.123024 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 7.44867 Mbytes +Step Temp PotEng pe Press press + 1900 2371.6944 -2026.2876 -2026.2876 14289.867 -14289.867 + 1920 2371.6944 -2213.2887 -2213.2887 12894.143 -12894.143 +Loop time of 0.0413711 on 1 procs for 20 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2026.28756362 -2213.27090949 -2213.28870784 + Force two-norm initial, final = 69.3331 0.455311 + Force max component initial, final = 7.15262 0.0524376 + Final line search alpha, max atom move = 0.0625 0.00327735 + Iterations, force evaluations = 20 34 + +Pair time (%) = 0.160336 (387.555) +Neigh time (%) = 0.00333691 (8.06579) +Comm time (%) = 0.000819206 (1.98014) +Outpt time (%) = 0.00033474 (0.809115) +Other time (%) = -0.123456 (-298.41) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14252 ave 14252 max 14252 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14252 +Ave neighs/atom = 27.8904 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 7.25794 Mbytes +Step Temp PotEng pe Press press + 1900 0 -2213.3006 -2213.3006 -3388.355 3388.355 + 1910 2.7779203e-10 -2213.3006 -2213.3006 -3388.355 3388.355 + 1920 3.0458249e-09 -2213.3006 -2213.3006 -3388.3548 3388.3548 + 1930 1.4872165e-08 -2213.3006 -2213.3006 -3388.3542 3388.3542 + 1940 7.9937773e-08 -2213.3006 -2213.3006 -3388.351 3388.351 + 1950 3.143639e-07 -2213.3007 -2213.3007 -3388.339 3388.339 + 1960 1.4924492e-06 -2213.3015 -2213.3015 -3388.2766 3388.2766 + 1970 5.3609502e-06 -2213.3038 -2213.3038 -3388.0382 3388.0382 + 1980 1.9180419e-05 -2213.3116 -2213.3116 -3386.6413 3386.6413 + 1990 2.3312055e-05 -2213.3208 -2213.3208 -3384.6547 3384.6547 + 2000 2.3533682e-05 -2213.3314 -2213.3314 -3382.7545 3382.7545 + 2010 2.4984304e-06 -2213.3348 -2213.3348 -3383.3033 3383.3033 + 2020 8.3068681e-07 -2213.3353 -2213.3353 -3383.5524 3383.5524 + 2030 2.2896648e-06 -2213.3364 -2213.3364 -3383.2637 3383.2637 + 2040 9.1599628e-08 -2213.3369 -2213.3369 -3383.4772 3383.4772 + 2050 3.4488024e-07 -2213.3371 -2213.3371 -3383.405 3383.405 + 2060 4.4869059e-08 -2213.3372 -2213.3372 -3383.3542 3383.3542 + 2070 2.3238329e-08 -2213.3372 -2213.3372 -3383.4185 3383.4185 + 2080 1.2111773e-07 -2213.3373 -2213.3373 -3383.3845 3383.3845 + 2087 8.141776e-09 -2213.3373 -2213.3373 -3383.3989 3383.3989 +Loop time of 0.185695 on 1 procs for 187 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.30055148 -2213.33734159 -2213.33734264 + Force two-norm initial, final = 0.56712 0.00759636 + Force max component initial, final = 0.0597908 0.000528573 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 187 187 + +Pair time (%) = 0.166348 (89.5816) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00148821 (0.801427) +Outpt time (%) = 0.00119901 (0.645686) +Other time (%) = 0.0166593 (8.97131) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 7.25794 Mbytes +Step Temp PotEng pe Press press + 2087 0 -2213.3373 -2213.3373 -3383.3989 3383.3989 + 2088 4.0414471e-16 -2213.3373 -2213.3373 -3383.3989 3383.3989 +Loop time of 0.00213695 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33734264 -2213.33734264 -2213.33734264 + Force two-norm initial, final = 0.00759636 0.00759636 + Force max component initial, final = 0.000528573 0.000528573 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00187182 (87.5934) +Neigh time (%) = 0 (0) +Comm time (%) = 1.50204e-05 (0.70289) +Outpt time (%) = 0 (0) +Other time (%) = 0.000250101 (11.7037) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 7.25794 Mbytes +Step Temp PotEng pe Press press + 1650 2397.4322 -2028.7201 -2028.7201 15469.927 -15469.927 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1650 2397.4322 -2028.7201 -2028.7201 15469.927 -15469.927 + 1660 2435.8345 -2031.3311 -2031.3311 15120.062 -15120.062 + 1670 2508.6175 -2036.3029 -2036.3029 16754.028 -16754.028 + 1680 2346.8048 -2025.8983 -2025.8983 19003.9 -19003.9 + 1690 2343.0934 -2025.9262 -2025.9262 16260.415 -16260.415 + 1700 2424.1493 -2031.5111 -2031.5111 14013.702 -14013.702 +Loop time of 0.123198 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 4.96912 Mbytes +Step Temp PotEng pe Press press + 1700 2424.1493 -2031.5111 -2031.5111 14013.702 -14013.702 + 1723 2424.1493 -2213.3083 -2213.3083 13265.188 -13265.188 +Loop time of 0.0558059 on 1 procs for 23 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2031.51107618 -2213.29433404 -2213.3082919 + Force two-norm initial, final = 68.5738 0.426782 + Force max component initial, final = 6.05572 0.0429426 + Final line search alpha, max atom move = 0.0625 0.00268391 + Iterations, force evaluations = 23 50 + +Pair time (%) = 0.175322 (314.164) +Neigh time (%) = 0.00267696 (4.79692) +Comm time (%) = 0.000930786 (1.6679) +Outpt time (%) = 0.000341654 (0.612218) +Other time (%) = -0.123466 (-221.241) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 4.77839 Mbytes +Step Temp PotEng pe Press press + 1700 0 -2213.2904 -2213.2904 -3383.9979 3383.9979 + 1710 3.2517147e-10 -2213.2904 -2213.2904 -3383.9979 3383.9979 + 1720 3.5652101e-09 -2213.2904 -2213.2904 -3383.9984 3383.9984 + 1730 1.7405654e-08 -2213.2904 -2213.2904 -3384.0002 3384.0002 + 1740 9.3486254e-08 -2213.2904 -2213.2904 -3384.0102 3384.0102 + 1750 3.665173e-07 -2213.2906 -2213.2906 -3384.0463 3384.0463 + 1760 1.7157608e-06 -2213.2914 -2213.2914 -3384.2238 3384.2238 + 1770 5.8103616e-06 -2213.2939 -2213.2939 -3384.7653 3384.7653 + 1780 1.5604001e-05 -2213.3005 -2213.3005 -3386.0117 3386.0117 + 1790 2.4845521e-05 -2213.3101 -2213.3101 -3384.9916 3384.9916 + 1800 4.5050615e-05 -2213.3301 -2213.3301 -3384.0371 3384.0371 + 1810 2.3572655e-06 -2213.3354 -2213.3354 -3383.5101 3383.5101 + 1820 4.3724118e-07 -2213.3356 -2213.3356 -3383.7318 3383.7318 + 1830 1.251696e-06 -2213.3362 -2213.3362 -3383.4918 3383.4918 + 1840 6.4861587e-08 -2213.3371 -2213.3371 -3383.1778 3383.1778 + 1850 3.5959317e-08 -2213.3372 -2213.3372 -3383.5031 3383.5031 + 1860 1.5772592e-07 -2213.3372 -2213.3372 -3383.4224 3383.4224 + 1870 6.0679987e-09 -2213.3373 -2213.3373 -3383.2167 3383.2167 + 1880 2.5748411e-09 -2213.3374 -2213.3374 -3383.4086 3383.4086 + 1882 4.2770147e-09 -2213.3374 -2213.3374 -3383.4018 3383.4018 +Loop time of 0.178704 on 1 procs for 182 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29035342 -2213.33735638 -2213.33735678 + Force two-norm initial, final = 0.613581 0.00635025 + Force max component initial, final = 0.0647895 0.000455221 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 182 182 + +Pair time (%) = 0.161998 (90.6513) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00144815 (0.810365) +Outpt time (%) = 0.00121522 (0.680018) +Other time (%) = 0.0140431 (7.8583) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.77839 Mbytes +Step Temp PotEng pe Press press + 1882 0 -2213.3374 -2213.3374 -3383.4018 3383.4018 + 1883 2.8242783e-16 -2213.3374 -2213.3374 -3383.4018 3383.4018 +Loop time of 0.00212908 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33735678 -2213.33735678 -2213.33735678 + Force two-norm initial, final = 0.00635025 0.00635025 + Force max component initial, final = 0.000455221 0.000455221 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.0018611 (87.4132) +Neigh time (%) = 0 (0) +Comm time (%) = 1.81198e-05 (0.851064) +Outpt time (%) = 0 (0) +Other time (%) = 0.000249863 (11.7357) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.77839 Mbytes +Step Temp PotEng pe Press press + 1700 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 + 1710 2396.2597 -2027.8157 -2027.8157 15325.732 -15325.732 + 1720 2410.2819 -2029.0474 -2029.0474 14919.825 -14919.825 + 1730 2408.7056 -2029.2942 -2029.2942 13783.554 -13783.554 + 1740 2370.0562 -2027.1357 -2027.1357 13402.701 -13402.701 + 1750 2361.4214 -2026.9494 -2026.9494 14181.103 -14181.103 +Loop time of 0.123186 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.46503 Mbytes +Step Temp PotEng pe Press press + 1750 2361.4214 -2026.9494 -2026.9494 14181.103 -14181.103 + 1774 2361.4214 -2213.3267 -2213.3267 12833.718 -12833.718 +Loop time of 0.0581269 on 1 procs for 24 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2026.94940438 -2213.32004972 -2213.32670816 + Force two-norm initial, final = 69.2087 0.250461 + Force max component initial, final = 7.13638 0.0268979 + Final line search alpha, max atom move = 0.0625 0.00168112 + Iterations, force evaluations = 24 52 + +Pair time (%) = 0.176839 (304.229) +Neigh time (%) = 0.00334334 (5.7518) +Comm time (%) = 0.000979662 (1.68538) +Outpt time (%) = 0.000332117 (0.571365) +Other time (%) = -0.123367 (-212.238) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14252 ave 14252 max 14252 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14252 +Ave neighs/atom = 27.8904 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.2743 Mbytes +Step Temp PotEng pe Press press + 1750 0 -2213.2904 -2213.2904 -3383.9979 3383.9979 + 1760 3.2517161e-10 -2213.2904 -2213.2904 -3383.9979 3383.9979 + 1770 3.5652315e-09 -2213.2904 -2213.2904 -3383.9984 3383.9984 + 1780 1.7406421e-08 -2213.2904 -2213.2904 -3384.0002 3384.0002 + 1790 9.3505179e-08 -2213.2904 -2213.2904 -3384.0102 3384.0102 + 1800 3.6689135e-07 -2213.2906 -2213.2906 -3384.0463 3384.0463 + 1810 1.7224115e-06 -2213.2914 -2213.2914 -3384.224 3384.224 + 1820 5.9021333e-06 -2213.2939 -2213.2939 -3384.7683 3384.7683 + 1830 1.6375967e-05 -2213.3006 -2213.3006 -3386.0171 3386.0171 + 1840 3.2257874e-05 -2213.3112 -2213.3112 -3384.8397 3384.8397 + 1850 6.400225e-07 -2213.3234 -2213.3234 -3384.9071 3384.9071 + 1860 6.3977604e-06 -2213.3265 -2213.3265 -3384.1487 3384.1487 + 1870 3.1764476e-07 -2213.333 -2213.333 -3383.596 3383.596 + 1880 7.7525194e-09 -2213.3344 -2213.3344 -3383.4017 3383.4017 + 1890 9.8796371e-07 -2213.3349 -2213.3349 -3383.7973 3383.7973 + 1900 4.8705363e-09 -2213.3362 -2213.3362 -3383.6269 3383.6269 + 1910 4.5653676e-07 -2213.3365 -2213.3365 -3383.4338 3383.4338 + 1920 1.7000325e-08 -2213.3369 -2213.3369 -3383.3627 3383.3627 + 1930 9.1757955e-09 -2213.337 -2213.337 -3383.4959 3383.4959 + 1940 1.186007e-07 -2213.337 -2213.337 -3383.3896 3383.3896 + 1950 3.7910206e-07 -2213.3373 -2213.3373 -3383.3114 3383.3114 +Loop time of 0.199142 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2213.29035342 -2213.33724022 -2213.33727318 + Force two-norm initial, final = 0.613581 0.0199483 + Force max component initial, final = 0.0647895 0.00134318 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.178308 (89.5383) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00162721 (0.817109) +Outpt time (%) = 0.00136232 (0.684097) +Other time (%) = 0.0178442 (8.96054) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.2743 Mbytes +Step Temp PotEng pe Press press + 1950 0 -2213.3373 -2213.3373 -3383.3114 3383.3114 + 1960 3.4370054e-13 -2213.3373 -2213.3373 -3383.3114 3383.3114 + 1970 3.7683779e-12 -2213.3373 -2213.3373 -3383.3115 3383.3115 + 1980 1.8398331e-11 -2213.3373 -2213.3373 -3383.3115 3383.3115 + 1990 9.8831145e-11 -2213.3373 -2213.3373 -3383.3119 3383.3119 + 2000 3.8787623e-10 -2213.3373 -2213.3373 -3383.3133 3383.3133 + 2010 1.8220819e-09 -2213.3373 -2213.3373 -3383.3205 3383.3205 + 2020 6.4062497e-09 -2213.3373 -2213.3373 -3383.3444 3383.3444 + 2030 2.6296367e-08 -2213.3373 -2213.3373 -3383.4267 3383.4267 + 2040 3.8365776e-08 -2213.3373 -2213.3373 -3383.404 3383.404 + 2050 7.8702957e-08 -2213.3374 -2213.3374 -3383.4566 3383.4566 + 2060 1.4920409e-07 -2213.3374 -2213.3374 -3383.4139 3383.4139 + 2070 0.00038666788 -2213.0623 -2213.0623 -3365.4972 3365.4972 + 2080 0.00014209649 -2213.3368 -2213.3368 -3382.0901 3382.0901 + 2090 5.2063245e-06 -2213.3371 -2213.3371 -3383.9057 3383.9057 + 2100 2.8638877e-06 -2213.3373 -2213.3373 -3383.0253 3383.0253 + 2110 8.208872e-06 -2213.3363 -2213.3363 -3381.7337 3381.7337 + 2120 5.2418081e-05 -2213.3373 -2213.3373 -3383.4472 3383.4472 + 2130 7.1060941e-06 -2213.3362 -2213.3362 -3382.6248 3382.6248 + 2140 2.1188082e-07 -2213.3332 -2213.3332 -3384.0886 3384.0886 + 2150 5.3821548e-05 -2213.3177 -2213.3177 -3382.7256 3382.7256 +Loop time of 0.200033 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2213.33727318 -2213.30273022 -2213.31773344 + Force two-norm initial, final = 0.0199483 1.19099 + Force max component initial, final = 0.00134318 0.0778842 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.176187 (88.0789) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00160408 (0.801907) +Outpt time (%) = 0.00136685 (0.683313) +Other time (%) = 0.0208752 (10.4359) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.2743 Mbytes +Step Temp PotEng pe Press press + 1750 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 + 1760 2394.545 -2027.8345 -2027.8345 15310.629 -15310.629 + 1770 2407.6209 -2029.1399 -2029.1399 14888.243 -14888.243 + 1780 2405.0756 -2029.4619 -2029.4619 13741.587 -13741.587 + 1790 2365.4394 -2027.3765 -2027.3765 13355.712 -13355.712 + 1800 2356.3395 -2027.2943 -2027.2943 14127.801 -14127.801 +Loop time of 0.123133 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.96094 Mbytes +Step Temp PotEng pe Press press + 1800 2356.3395 -2027.2943 -2027.2943 14127.801 -14127.801 + 1820 2356.3395 -2213.2525 -2213.2525 12790.524 -12790.524 +Loop time of 0.0413759 on 1 procs for 20 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2027.2942752 -2213.23795516 -2213.25247142 + Force two-norm initial, final = 69.1455 0.721695 + Force max component initial, final = 7.12807 0.09625 + Final line search alpha, max atom move = 0.0390216 0.00375583 + Iterations, force evaluations = 20 34 + +Pair time (%) = 0.33477 (809.096) +Neigh time (%) = 0.00333619 (8.06313) +Comm time (%) = 0.00240302 (5.80778) +Outpt time (%) = 0.00169802 (4.10388) +Other time (%) = -0.300832 (-727.071) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14252 ave 14252 max 14252 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14252 +Ave neighs/atom = 27.8904 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.77021 Mbytes +Step Temp PotEng pe Press press + 1800 0 -2213.2904 -2213.2904 -3383.9979 3383.9979 + 1810 3.251716e-10 -2213.2904 -2213.2904 -3383.9979 3383.9979 + 1820 3.5652298e-09 -2213.2904 -2213.2904 -3383.9984 3383.9984 + 1830 1.7406358e-08 -2213.2904 -2213.2904 -3384.0002 3384.0002 + 1840 9.3503608e-08 -2213.2904 -2213.2904 -3384.0102 3384.0102 + 1850 3.6685995e-07 -2213.2906 -2213.2906 -3384.0463 3384.0463 + 1860 1.7218224e-06 -2213.2914 -2213.2914 -3384.224 3384.224 + 1870 5.892173e-06 -2213.2939 -2213.2939 -3384.768 3384.768 + 1880 1.6273274e-05 -2213.3006 -2213.3006 -3386.0164 3386.0164 + 1890 3.2087726e-05 -2213.3111 -2213.3111 -3384.8443 3384.8443 + 1900 6.3561647e-07 -2213.3233 -2213.3233 -3384.906 3384.906 + 1910 6.3435187e-06 -2213.3265 -2213.3265 -3384.1537 3384.1537 + 1920 1.4171208e-05 -2213.3354 -2213.3354 -3383.8266 3383.8266 + 1930 2.5328589e-07 -2213.3364 -2213.3364 -3383.1576 3383.1576 + 1940 7.9483175e-07 -2213.3367 -2213.3367 -3383.5016 3383.5016 + 1950 1.4249428e-07 -2213.3368 -2213.3368 -3383.6871 3383.6871 + 1960 5.9748784e-08 -2213.337 -2213.337 -3383.3183 3383.3183 + 1970 1.566069e-08 -2213.3371 -2213.3371 -3383.5115 3383.5115 + 1980 1.2878719e-07 -2213.3371 -2213.3371 -3383.4131 3383.4131 + 1990 3.10328e-07 -2213.3373 -2213.3373 -3383.3534 3383.3534 + 2000 8.4347373e-10 -2213.3373 -2213.3373 -3383.3598 3383.3598 +Loop time of 0.200839 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2213.29035342 -2213.33733494 -2213.33733517 + Force two-norm initial, final = 0.613581 0.0106001 + Force max component initial, final = 0.0647895 0.000717802 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.17682 (88.0406) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00160694 (0.800114) +Outpt time (%) = 0.00135517 (0.674755) +Other time (%) = 0.0210571 (10.4846) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.77021 Mbytes +Step Temp PotEng pe Press press + 2000 0 -2213.3373 -2213.3373 -3383.3598 3383.3598 + 2010 9.7048447e-14 -2213.3373 -2213.3373 -3383.3598 3383.3598 + 2020 1.0640747e-12 -2213.3373 -2213.3373 -3383.3598 3383.3598 + 2030 5.1956133e-12 -2213.3373 -2213.3373 -3383.3599 3383.3599 + 2040 2.792411e-11 -2213.3373 -2213.3373 -3383.36 3383.36 + 2050 1.0979705e-10 -2213.3373 -2213.3373 -3383.3606 3383.3606 + 2060 5.2072328e-10 -2213.3373 -2213.3373 -3383.3635 3383.3635 + 2070 1.878675e-09 -2213.3373 -2213.3373 -3383.3729 3383.3729 + 2080 7.2344515e-09 -2213.3373 -2213.3373 -3383.404 3383.404 + 2090 1.9839688e-08 -2213.3373 -2213.3373 -3383.395 3383.395 + 2100 5.2386242e-08 -2213.3374 -2213.3374 -3383.3989 3383.3989 + 2110 2.0437385e-08 -2213.3374 -2213.3374 -3383.2668 3383.2668 + 2120 6.0415844e-05 -2213.3165 -2213.3165 -3388.533 3388.533 + 2130 4.8808171e-05 -2213.262 -2213.262 -3381.7668 3381.7668 + 2140 8.7046161e-05 -2213.2879 -2213.2879 -3362.332 3362.332 + 2150 9.0701128e-05 -2213.3202 -2213.3202 -3389.6607 3389.6607 + 2160 3.6844504e-05 -2213.3252 -2213.3252 -3374.0117 3374.0117 + 2170 1.4557644e-05 -2213.3314 -2213.3314 -3385.8023 3385.8023 + 2180 1.0377537e-05 -2213.3348 -2213.3348 -3386.4187 3386.4187 + 2190 1.1765519e-05 -2213.3369 -2213.3369 -3384.6374 3384.6374 + 2200 2.5449853e-06 -2213.3372 -2213.3372 -3382.5904 3382.5904 +Loop time of 0.241411 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2213.33733517 -2213.33725519 -2213.33722989 + Force two-norm initial, final = 0.0106001 0.10466 + Force max component initial, final = 0.000717802 0.00853205 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.176206 (72.9901) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00159073 (0.65893) +Outpt time (%) = 0.00134277 (0.556219) +Other time (%) = 0.0622714 (25.7948) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.77021 Mbytes +Step Temp PotEng pe Press press + 1700 2424.1493 -2031.5111 -2031.5111 14013.702 -14013.702 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1700 2424.1493 -2031.5111 -2031.5111 14013.702 -14013.702 + 1710 2354.1892 -2027.4499 -2027.4499 14689.442 -14689.442 + 1720 2279.7128 -2023.0251 -2023.0251 15232.481 -15232.481 + 1730 2403.5423 -2031.6367 -2031.6367 13744.663 -13744.663 + 1740 2359.5591 -2029.1658 -2029.1658 14129.522 -14129.522 + 1750 2350.5521 -2028.9931 -2028.9931 14797.314 -14797.314 +Loop time of 0.124267 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 4.96912 Mbytes +Step Temp PotEng pe Press press + 1750 2350.5521 -2028.9931 -2028.9931 14797.314 -14797.314 + 1771 2350.5521 -2213.2325 -2213.2325 12759.873 -12759.873 +Loop time of 0.048322 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2028.9930986 -2213.21388085 -2213.23252773 + Force two-norm initial, final = 70.2013 0.565454 + Force max component initial, final = 6.77926 0.0740597 + Final line search alpha, max atom move = 0.0625 0.00462873 + Iterations, force evaluations = 21 40 + +Pair time (%) = 0.342616 (709.028) +Neigh time (%) = 0.00338006 (6.99487) +Comm time (%) = 0.00246549 (5.10221) +Outpt time (%) = 0.00169897 (3.51594) +Other time (%) = -0.301839 (-624.641) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 4.77839 Mbytes +Step Temp PotEng pe Press press + 1750 0 -2213.3083 -2213.3083 -3384.0321 3384.0321 + 1760 1.5731876e-10 -2213.3083 -2213.3083 -3384.0321 3384.0321 + 1770 1.7248536e-09 -2213.3083 -2213.3083 -3384.0323 3384.0323 + 1780 8.4206562e-09 -2213.3083 -2213.3083 -3384.033 3384.033 + 1790 4.5223904e-08 -2213.3083 -2213.3083 -3384.0373 3384.0373 + 1800 1.7719537e-07 -2213.3084 -2213.3084 -3384.0529 3384.0529 + 1810 8.283324e-07 -2213.3088 -2213.3088 -3384.1288 3384.1288 + 1820 2.7846255e-06 -2213.31 -2213.31 -3384.3528 3384.3528 + 1830 8.309417e-06 -2213.3138 -2213.3138 -3384.7854 3384.7854 + 1840 1.7870829e-05 -2213.3208 -2213.3208 -3383.9335 3383.9335 + 1850 2.6314384e-05 -2213.3324 -2213.3324 -3383.1721 3383.1721 + 1860 3.4557638e-06 -2213.3365 -2213.3365 -3383.0345 3383.0345 + 1870 5.6220885e-07 -2213.3371 -2213.3371 -3383.7893 3383.7893 + 1880 5.2296499e-07 -2213.3373 -2213.3373 -3383.5944 3383.5944 + 1890 1.9998563e-07 -2213.3374 -2213.3374 -3383.3819 3383.3819 + 1900 1.0777477e-08 -2213.3374 -2213.3374 -3383.4087 3383.4087 + 1910 9.3065004e-09 -2213.3374 -2213.3374 -3383.4178 3383.4178 + 1913 3.192813e-08 -2213.3374 -2213.3374 -3383.4107 3383.4107 +Loop time of 0.163831 on 1 procs for 163 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.3082919 -2213.33738401 -2213.33738514 + Force two-norm initial, final = 0.426782 0.00685144 + Force max component initial, final = 0.0429426 0.000504648 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 163 163 + +Pair time (%) = 0.147544 (90.0585) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00130367 (0.795742) +Outpt time (%) = 0.00107789 (0.657928) +Other time (%) = 0.0139058 (8.48787) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.77839 Mbytes +Step Temp PotEng pe Press press + 1913 0 -2213.3374 -2213.3374 -3383.4107 3383.4107 + 1920 1.657314e-14 -2213.3374 -2213.3374 -3383.4107 3383.4107 + 1930 2.2884964e-13 -2213.3374 -2213.3374 -3383.4107 3383.4107 + 1940 1.3684473e-12 -2213.3374 -2213.3374 -3383.4107 3383.4107 + 1950 6.9038409e-12 -2213.3374 -2213.3374 -3383.4106 3383.4106 + 1960 3.0118189e-11 -2213.3374 -2213.3374 -3383.4105 3383.4105 + 1970 1.2857133e-10 -2213.3374 -2213.3374 -3383.4102 3383.4102 + 1980 4.4911331e-10 -2213.3374 -2213.3374 -3383.4087 3383.4087 + 1990 9.4809106e-10 -2213.3374 -2213.3374 -3383.4034 3383.4034 + 2000 1.2040409e-09 -2213.3374 -2213.3374 -3383.3962 3383.3962 + 2010 2.9378144e-09 -2213.3374 -2213.3374 -3383.3938 3383.3938 + 2020 7.4052224e-11 -2213.3374 -2213.3374 -3383.3875 3383.3875 + 2030 1.422765e-09 -2213.3374 -2213.3374 -3383.3912 3383.3912 + 2040 4.252429e-12 -2213.3374 -2213.3374 -3383.3924 3383.3924 + 2050 2.9433993e-11 -2213.3374 -2213.3374 -3383.3957 3383.3957 + 2060 2.1391873e-10 -2213.3374 -2213.3374 -3383.3949 3383.3949 + 2070 9.36048e-15 -2213.3374 -2213.3374 -3383.3947 3383.3947 + 2080 4.016617e-13 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 2090 1.7232337e-12 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 2100 4.6594728e-13 -2213.3374 -2213.3374 -3383.3947 3383.3947 + 2110 8.1289408e-13 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 2113 5.8304723e-13 -2213.3374 -2213.3374 -3383.3946 3383.3946 +Loop time of 0.200194 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2213.33738514 -2213.3373891 -2213.3373891 + Force two-norm initial, final = 0.00685144 6.97931e-05 + Force max component initial, final = 0.000504648 3.36053e-06 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.179684 (89.7548) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00160027 (0.799358) +Outpt time (%) = 0.00141621 (0.707417) +Other time (%) = 0.0174937 (8.73839) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.77839 Mbytes +Step Temp PotEng pe Press press + 1750 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 + 1760 2394.2114 -2027.8384 -2027.8384 15307.655 -15307.655 + 1770 2407.1649 -2029.1576 -2029.1576 14882.581 -14882.581 + 1780 2404.5055 -2029.4911 -2029.4911 13734.865 -13734.865 + 1790 2364.7547 -2027.4151 -2027.4151 13349.021 -13349.021 + 1800 2355.6322 -2027.3476 -2027.3476 14120.672 -14120.672 +Loop time of 0.124669 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.46503 Mbytes +Step Temp PotEng pe Press press + 1800 2355.6322 -2027.3476 -2027.3476 14120.672 -14120.672 + 1822 2355.6322 -2213.2985 -2213.2985 12788.97 -12788.97 +Loop time of 0.0497131 on 1 procs for 22 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2027.34759685 -2213.29095469 -2213.29853768 + Force two-norm initial, final = 69.1364 0.307551 + Force max component initial, final = 7.12685 0.0277577 + Final line search alpha, max atom move = 0.0625 0.00173486 + Iterations, force evaluations = 22 43 + +Pair time (%) = 0.347914 (699.842) +Neigh time (%) = 0.00333214 (6.70273) +Comm time (%) = 0.00247097 (4.97046) +Outpt time (%) = 0.00174737 (3.51491) +Other time (%) = -0.305751 (-615.03) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14252 ave 14252 max 14252 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14252 +Ave neighs/atom = 27.8904 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.2743 Mbytes +Step Temp PotEng pe Press press + 1800 0 -2213.3083 -2213.3083 -3384.0321 3384.0321 + 1810 1.5731894e-10 -2213.3083 -2213.3083 -3384.0321 3384.0321 + 1820 1.7248816e-09 -2213.3083 -2213.3083 -3384.0323 3384.0323 + 1830 8.4216563e-09 -2213.3083 -2213.3083 -3384.033 3384.033 + 1840 4.5248634e-08 -2213.3083 -2213.3083 -3384.0373 3384.0373 + 1850 1.7768801e-07 -2213.3084 -2213.3084 -3384.0529 3384.0529 + 1860 8.3742462e-07 -2213.3088 -2213.3088 -3384.1291 3384.1291 + 1870 2.9303029e-06 -2213.3101 -2213.3101 -3384.3566 3384.3566 + 1880 9.923137e-06 -2213.314 -2213.314 -3384.783 3384.783 + 1890 2.1714982e-05 -2213.3216 -2213.3216 -3383.8723 3383.8723 + 1900 3.4232881e-07 -2213.3289 -2213.3289 -3384.7787 3384.7787 + 1910 3.6083821e-06 -2213.3307 -2213.3307 -3383.5495 3383.5495 + 1920 8.9759092e-06 -2213.3362 -2213.3362 -3382.9913 3382.9913 + 1930 5.577515e-07 -2213.3366 -2213.3366 -3383.3453 3383.3453 + 1940 1.1797706e-06 -2213.337 -2213.337 -3383.4397 3383.4397 + 1950 1.4364509e-07 -2213.337 -2213.337 -3383.5187 3383.5187 + 1960 2.2841024e-07 -2213.3371 -2213.3371 -3383.3972 3383.3972 + 1970 3.9107025e-08 -2213.3372 -2213.3372 -3383.4445 3383.4445 + 1980 1.1219757e-07 -2213.3372 -2213.3372 -3383.4043 3383.4043 + 1990 2.3933376e-07 -2213.3373 -2213.3373 -3383.3576 3383.3576 + 2000 7.3721333e-09 -2213.3374 -2213.3374 -3383.3922 3383.3922 +Loop time of 0.197559 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2213.3082919 -2213.33734969 -2213.33735166 + Force two-norm initial, final = 0.426782 0.026618 + Force max component initial, final = 0.0429426 0.00192861 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.178008 (90.1037) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00162721 (0.823657) +Outpt time (%) = 0.00135207 (0.684389) +Other time (%) = 0.0165718 (8.38826) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.2743 Mbytes +Step Temp PotEng pe Press press + 2000 0 -2213.3374 -2213.3374 -3383.3922 3383.3922 + 2010 6.1195134e-13 -2213.3374 -2213.3374 -3383.3922 3383.3922 + 2020 6.709199e-12 -2213.3374 -2213.3374 -3383.3922 3383.3922 + 2030 3.2748158e-11 -2213.3374 -2213.3374 -3383.3922 3383.3922 + 2040 1.7569976e-10 -2213.3374 -2213.3374 -3383.3923 3383.3923 + 2050 6.8594784e-10 -2213.3374 -2213.3374 -3383.3923 3383.3923 + 2060 3.1446075e-09 -2213.3374 -2213.3374 -3383.3925 3383.3925 + 2070 9.7754584e-09 -2213.3374 -2213.3374 -3383.3932 3383.3932 + 2080 1.1498622e-08 -2213.3374 -2213.3374 -3383.3949 3383.3949 + 2089 1.3749554e-08 -2213.3374 -2213.3374 -3383.3968 3383.3968 +Loop time of 0.0884271 on 1 procs for 89 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33735166 -2213.33736608 -2213.33736699 + Force two-norm initial, final = 0.026618 0.00537248 + Force max component initial, final = 0.00192861 0.000354416 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 89 89 + +Pair time (%) = 0.0799229 (90.3829) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00073576 (0.832053) +Outpt time (%) = 0.000564098 (0.637925) +Other time (%) = 0.00720429 (8.14716) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.2743 Mbytes +Step Temp PotEng pe Press press + 1800 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 + 1810 2392.4952 -2027.857 -2027.857 15292.571 -15292.571 + 1820 2404.4327 -2029.2505 -2029.2505 14850.442 -14850.442 + 1830 2400.6915 -2029.663 -2029.663 13691.04 -13691.04 + 1840 2359.7958 -2027.6673 -2027.6673 13298.309 -13298.309 + 1850 2350.0081 -2027.7144 -2027.7144 14061.381 -14061.381 +Loop time of 0.124074 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.96094 Mbytes +Step Temp PotEng pe Press press + 1850 2350.0081 -2027.7144 -2027.7144 14061.381 -14061.381 + 1871 2350.0081 -2213.2668 -2213.2668 12746.899 -12746.899 +Loop time of 0.044992 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2027.71437738 -2213.2497154 -2213.26677965 + Force two-norm initial, final = 69.0675 0.471218 + Force max component initial, final = 7.11783 0.0964744 + Final line search alpha, max atom move = 0.0685346 0.00661184 + Iterations, force evaluations = 21 38 + +Pair time (%) = 0.242906 (539.887) +Neigh time (%) = 0.00334692 (7.43893) +Comm time (%) = 0.00157714 (3.50538) +Outpt time (%) = 0.000917196 (2.03858) +Other time (%) = -0.203755 (-452.869) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14252 ave 14252 max 14252 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14252 +Ave neighs/atom = 27.8904 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.77021 Mbytes +Step Temp PotEng pe Press press + 1850 0 -2213.3083 -2213.3083 -3384.0321 3384.0321 + 1860 1.5731894e-10 -2213.3083 -2213.3083 -3384.0321 3384.0321 + 1870 1.7248815e-09 -2213.3083 -2213.3083 -3384.0323 3384.0323 + 1880 8.421654e-09 -2213.3083 -2213.3083 -3384.033 3384.033 + 1890 4.5248576e-08 -2213.3083 -2213.3083 -3384.0373 3384.0373 + 1900 1.7768684e-07 -2213.3084 -2213.3084 -3384.0529 3384.0529 + 1910 8.374008e-07 -2213.3088 -2213.3088 -3384.1291 3384.1291 + 1920 2.9297648e-06 -2213.3101 -2213.3101 -3384.3566 3384.3566 + 1930 9.9097222e-06 -2213.314 -2213.314 -3384.783 3384.783 + 1940 2.1699636e-05 -2213.3216 -2213.3216 -3383.8725 3383.8725 + 1950 3.4148528e-07 -2213.3289 -2213.3289 -3384.7772 3384.7772 + 1960 3.5878045e-06 -2213.3307 -2213.3307 -3383.55 3383.55 + 1970 9.0853878e-06 -2213.3362 -2213.3362 -3383.0089 3383.0089 + 1980 5.6116777e-07 -2213.3366 -2213.3366 -3383.3282 3383.3282 + 1990 1.181561e-06 -2213.337 -2213.337 -3383.444 3383.444 + 2000 1.4161104e-07 -2213.337 -2213.337 -3383.5219 3383.5219 + 2010 2.2998146e-07 -2213.3371 -2213.3371 -3383.3927 3383.3927 + 2020 3.896164e-08 -2213.3372 -2213.3372 -3383.4454 3383.4454 + 2030 1.1127389e-07 -2213.3372 -2213.3372 -3383.4035 3383.4035 + 2040 2.5339316e-07 -2213.3373 -2213.3373 -3383.358 3383.358 + 2050 2.3629977e-08 -2213.3373 -2213.3373 -3383.4156 3383.4156 +Loop time of 0.195966 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2213.3082919 -2213.33734153 -2213.33734643 + Force two-norm initial, final = 0.426782 0.0269619 + Force max component initial, final = 0.0429426 0.0019085 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.176685 (90.1611) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00161123 (0.8222) +Outpt time (%) = 0.00135279 (0.690317) +Other time (%) = 0.0163169 (8.32639) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.77021 Mbytes +Step Temp PotEng pe Press press + 2050 0 -2213.3373 -2213.3373 -3383.4156 3383.4156 + 2060 6.2786649e-13 -2213.3373 -2213.3373 -3383.4156 3383.4156 + 2070 6.8836752e-12 -2213.3373 -2213.3373 -3383.4156 3383.4156 + 2080 3.3599393e-11 -2213.3373 -2213.3373 -3383.4156 3383.4156 + 2090 1.8025811e-10 -2213.3373 -2213.3373 -3383.4155 3383.4155 + 2100 7.035564e-10 -2213.3373 -2213.3373 -3383.4152 3383.4152 + 2110 3.2219669e-09 -2213.3373 -2213.3373 -3383.4137 3383.4137 + 2120 9.9377088e-09 -2213.3374 -2213.3374 -3383.4086 3383.4086 + 2130 1.1611066e-08 -2213.3374 -2213.3374 -3383.3905 3383.3905 + 2139 1.5732884e-08 -2213.3374 -2213.3374 -3383.3951 3383.3951 +Loop time of 0.0879021 on 1 procs for 89 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33734643 -2213.33736179 -2213.33736279 + Force two-norm initial, final = 0.0269619 0.00566693 + Force max component initial, final = 0.0019085 0.000375482 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 89 89 + +Pair time (%) = 0.0794911 (90.4315) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000724792 (0.824545) +Outpt time (%) = 0.000540018 (0.614341) +Other time (%) = 0.00714612 (8.12964) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.77021 Mbytes +Step Temp PotEng pe Press press + 1750 2350.5521 -2028.9931 -2028.9931 14797.314 -14797.314 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1750 2350.5521 -2028.9931 -2028.9931 14797.314 -14797.314 + 1760 2380.8935 -2031.6924 -2031.6924 14034.593 -14034.593 + 1770 2358.1561 -2030.9124 -2030.9124 15002.237 -15002.237 + 1780 2301.6044 -2027.8827 -2027.8827 15334.984 -15334.984 + 1790 2224.0965 -2023.3732 -2023.3732 14973.928 -14973.928 + 1800 2251.7723 -2025.6161 -2025.6161 15018.358 -15018.358 +Loop time of 0.122708 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 4.96912 Mbytes +Step Temp PotEng pe Press press + 1800 2251.7723 -2025.6161 -2025.6161 15018.358 -15018.358 + 1823 2251.7723 -2213.3045 -2213.3045 12067.666 -12067.666 +Loop time of 0.050142 on 1 procs for 23 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2025.61605943 -2213.28816343 -2213.30454791 + Force two-norm initial, final = 71.807 0.399572 + Force max component initial, final = 6.40109 0.0884399 + Final line search alpha, max atom move = 0.0727255 0.00643183 + Iterations, force evaluations = 23 43 + +Pair time (%) = 0.24627 (491.144) +Neigh time (%) = 0.00328112 (6.54364) +Comm time (%) = 0.0016005 (3.19194) +Outpt time (%) = 0.000883102 (1.7612) +Other time (%) = -0.201892 (-402.641) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 3 +Dangerous builds = 0 +Memory usage per processor = 4.77839 Mbytes +Step Temp PotEng pe Press press + 1800 0 -2213.2325 -2213.2325 -3383.8766 3383.8766 + 1810 2.7616259e-10 -2213.2325 -2213.2325 -3383.8767 3383.8767 + 1820 3.0279871e-09 -2213.2325 -2213.2325 -3383.8778 3383.8778 + 1830 1.4785517e-08 -2213.2325 -2213.2325 -3383.8826 3383.8826 + 1840 7.9488715e-08 -2213.2326 -2213.2326 -3383.9088 3383.9088 + 1850 3.1277277e-07 -2213.2327 -2213.2327 -3384.0044 3384.0044 + 1860 1.4905247e-06 -2213.2334 -2213.2334 -3384.483 3384.483 + 1870 5.3992812e-06 -2213.2358 -2213.2358 -3386.0602 3386.0602 + 1880 2.074851e-05 -2213.2452 -2213.2452 -3391.7282 3391.7282 + 1890 4.8256314e-05 -2213.2646 -2213.2646 -3393.3928 3393.3928 + 1900 0.00012382059 -2213.3183 -2213.3183 -3384.851 3384.851 + 1910 6.1363064e-07 -2213.3362 -2213.3362 -3382.5257 3382.5257 + 1920 9.618533e-08 -2213.3366 -2213.3366 -3382.7436 3382.7436 + 1930 5.2386804e-07 -2213.337 -2213.337 -3383.1414 3383.1414 + 1940 2.7008414e-07 -2213.3371 -2213.3371 -3383.8438 3383.8438 + 1950 3.5338176e-08 -2213.3372 -2213.3372 -3383.3456 3383.3456 + 1960 1.1766346e-07 -2213.3373 -2213.3373 -3383.3459 3383.3459 + 1970 4.4120437e-08 -2213.3373 -2213.3373 -3383.345 3383.345 + 1980 1.0533083e-07 -2213.3373 -2213.3373 -3383.2746 3383.2746 + 1987 2.8502915e-08 -2213.3374 -2213.3374 -3383.3123 3383.3123 +Loop time of 0.185137 on 1 procs for 187 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.23252773 -2213.33736247 -2213.33736446 + Force two-norm initial, final = 0.565454 0.00832474 + Force max component initial, final = 0.0740597 0.000987204 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 187 187 + +Pair time (%) = 0.166567 (89.9695) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00152779 (0.825219) +Outpt time (%) = 0.00121045 (0.653814) +Other time (%) = 0.0158319 (8.55148) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.77839 Mbytes +Step Temp PotEng pe Press press + 1987 0 -2213.3374 -2213.3374 -3383.3123 3383.3123 + 1988 4.8536399e-16 -2213.3374 -2213.3374 -3383.3123 3383.3123 +Loop time of 0.0021112 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33736446 -2213.33736446 -2213.33736446 + Force two-norm initial, final = 0.00832474 0.00832474 + Force max component initial, final = 0.000987204 0.000987204 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.001863 (88.2439) +Neigh time (%) = 0 (0) +Comm time (%) = 1.52588e-05 (0.722756) +Outpt time (%) = 0 (0) +Other time (%) = 0.000232935 (11.0333) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.77839 Mbytes +Step Temp PotEng pe Press press + 1800 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 + 1810 2394.8579 -2027.8312 -2027.8312 15313.364 -15313.364 + 1820 2408.1252 -2029.1229 -2029.1229 14894.155 -14894.155 + 1830 2405.7334 -2029.4305 -2029.4305 13749.338 -13749.338 + 1840 2366.1796 -2027.3331 -2027.3331 13363.443 -13363.443 + 1850 2356.9587 -2027.2377 -2027.2377 14134.363 -14134.363 +Loop time of 0.123186 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.46503 Mbytes +Step Temp PotEng pe Press press + 1850 2356.9587 -2027.2377 -2027.2377 14134.363 -14134.363 + 1872 2356.9587 -2213.3051 -2213.3051 12803.058 -12803.058 +Loop time of 0.0493031 on 1 procs for 22 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2027.23769156 -2213.28391059 -2213.30513354 + Force two-norm initial, final = 69.1548 0.504994 + Force max component initial, final = 7.12932 0.0723078 + Final line search alpha, max atom move = 0.0784672 0.00567379 + Iterations, force evaluations = 22 43 + +Pair time (%) = 0.168246 (341.248) +Neigh time (%) = 0.00333309 (6.76042) +Comm time (%) = 0.0008955 (1.81632) +Outpt time (%) = 0.000328541 (0.66637) +Other time (%) = -0.1235 (-250.491) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14252 ave 14252 max 14252 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14252 +Ave neighs/atom = 27.8904 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.2743 Mbytes +Step Temp PotEng pe Press press + 1850 0 -2213.2325 -2213.2325 -3383.8766 3383.8766 + 1860 2.7616297e-10 -2213.2325 -2213.2325 -3383.8767 3383.8767 + 1870 3.0280457e-09 -2213.2325 -2213.2325 -3383.8778 3383.8778 + 1880 1.4787609e-08 -2213.2325 -2213.2325 -3383.8826 3383.8826 + 1890 7.9540513e-08 -2213.2326 -2213.2326 -3383.9089 3383.9089 + 1900 3.1381041e-07 -2213.2327 -2213.2327 -3384.0045 3384.0045 + 1910 1.5101793e-06 -2213.2334 -2213.2334 -3384.4854 3384.4854 + 1920 5.7458886e-06 -2213.2359 -2213.2359 -3386.0957 3386.0957 + 1930 2.5777425e-05 -2213.2459 -2213.2459 -3392.0755 3392.0755 + 1940 6.042783e-05 -2213.2675 -2213.2675 -3392.8571 3392.8571 + 1950 1.0382254e-06 -2213.2968 -2213.2968 -3388.4047 3388.4047 + 1960 1.7351336e-05 -2213.3052 -2213.3052 -3387.3288 3387.3288 + 1970 4.0447997e-05 -2213.3332 -2213.3332 -3384.093 3384.093 + 1980 8.833558e-08 -2213.3353 -2213.3353 -3383.4469 3383.4469 + 1990 9.230327e-07 -2213.3359 -2213.3359 -3383.524 3383.524 + 2000 2.8141182e-07 -2213.3361 -2213.3361 -3383.5309 3383.5309 + 2010 4.6467934e-08 -2213.3365 -2213.3365 -3383.4677 3383.4677 + 2020 2.6225007e-08 -2213.3366 -2213.3366 -3383.5138 3383.5138 + 2030 2.9875804e-07 -2213.3368 -2213.3368 -3383.4326 3383.4326 + 2040 7.3667946e-07 -2213.3372 -2213.3372 -3383.3989 3383.3989 + 2050 1.2928431e-09 -2213.3373 -2213.3373 -3383.4093 3383.4093 +Loop time of 0.198935 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2213.23252773 -2213.33726129 -2213.33726166 + Force two-norm initial, final = 0.565454 0.013468 + Force max component initial, final = 0.0740597 0.000979676 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.178137 (89.5455) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00163031 (0.819517) +Outpt time (%) = 0.00136924 (0.688284) +Other time (%) = 0.0177982 (8.94673) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.2743 Mbytes +Step Temp PotEng pe Press press + 2050 0 -2213.3373 -2213.3373 -3383.4093 3383.4093 + 2060 1.5666759e-13 -2213.3373 -2213.3373 -3383.4093 3383.4093 + 2070 1.7178356e-12 -2213.3373 -2213.3373 -3383.4093 3383.4093 + 2080 8.3897024e-12 -2213.3373 -2213.3373 -3383.4093 3383.4093 + 2090 4.5141917e-11 -2213.3373 -2213.3373 -3383.4093 3383.4093 + 2100 1.7835619e-10 -2213.3373 -2213.3373 -3383.4094 3383.4094 + 2110 8.6411758e-10 -2213.3373 -2213.3373 -3383.4097 3383.4097 + 2120 3.4033347e-09 -2213.3373 -2213.3373 -3383.4108 3383.4108 + 2130 1.7135073e-08 -2213.3373 -2213.3373 -3383.4134 3383.4134 + 2140 4.7333163e-08 -2213.3373 -2213.3373 -3383.4051 3383.4051 + 2145 8.2531411e-08 -2213.3373 -2213.3373 -3383.3993 3383.3993 +Loop time of 0.0939829 on 1 procs for 95 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33726166 -2213.33730967 -2213.33731584 + Force two-norm initial, final = 0.013468 0.00928727 + Force max component initial, final = 0.000979676 0.000627652 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 95 95 + +Pair time (%) = 0.0853224 (90.785) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000769615 (0.818888) +Outpt time (%) = 0.000618458 (0.658053) +Other time (%) = 0.00727248 (7.73809) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.2743 Mbytes +Step Temp PotEng pe Press press + 1850 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 + 1860 2392.579 -2027.8555 -2027.8555 15293.421 -15293.421 + 1870 2404.3142 -2029.2472 -2029.2472 14850.053 -14850.053 + 1880 2400.1901 -2029.6694 -2029.6694 13686.303 -13686.303 + 1890 2358.7045 -2027.6974 -2027.6974 13286.37 -13286.37 + 1900 2348.0825 -2027.7817 -2027.7817 14039.906 -14039.906 +Loop time of 0.123995 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.96094 Mbytes +Step Temp PotEng pe Press press + 1900 2348.0825 -2027.7817 -2027.7817 14039.906 -14039.906 + 1921 2348.0825 -2213.2658 -2213.2658 12735.432 -12735.432 +Loop time of 0.046206 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2027.78167678 -2213.25219424 -2213.26583146 + Force two-norm initial, final = 69.0491 0.342059 + Force max component initial, final = 7.11558 0.0408205 + Final line search alpha, max atom move = 0.0462238 0.00188688 + Iterations, force evaluations = 21 39 + +Pair time (%) = 0.249456 (539.878) +Neigh time (%) = 0.00333524 (7.21819) +Comm time (%) = 0.00161505 (3.49532) +Outpt time (%) = 0.000965595 (2.08976) +Other time (%) = -0.209166 (-452.682) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14252 ave 14252 max 14252 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14252 +Ave neighs/atom = 27.8904 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.77021 Mbytes +Step Temp PotEng pe Press press + 1900 0 -2213.2325 -2213.2325 -3383.8766 3383.8766 + 1910 2.7616297e-10 -2213.2325 -2213.2325 -3383.8767 3383.8767 + 1920 3.0280452e-09 -2213.2325 -2213.2325 -3383.8778 3383.8778 + 1930 1.4787593e-08 -2213.2325 -2213.2325 -3383.8826 3383.8826 + 1940 7.9540113e-08 -2213.2326 -2213.2326 -3383.9089 3383.9089 + 1950 3.1380225e-07 -2213.2327 -2213.2327 -3384.0045 3384.0045 + 1960 1.5100116e-06 -2213.2334 -2213.2334 -3384.4853 3384.4853 + 1970 5.7418848e-06 -2213.2359 -2213.2359 -3386.0953 3386.0953 + 1980 2.563246e-05 -2213.2459 -2213.2459 -3392.069 3392.069 + 1990 6.0255529e-05 -2213.2674 -2213.2674 -3392.8648 3392.8648 + 2000 1.0387143e-06 -2213.2968 -2213.2968 -3388.4187 3388.4187 + 2010 1.7197523e-05 -2213.3051 -2213.3051 -3387.3414 3387.3414 + 2020 4.1895549e-05 -2213.3333 -2213.3333 -3384.1741 3384.1741 + 2030 8.5686802e-08 -2213.3354 -2213.3354 -3383.4311 3383.4311 + 2040 8.7455347e-07 -2213.336 -2213.336 -3383.5066 3383.5066 + 2050 2.6037287e-07 -2213.3362 -2213.3362 -3383.5273 3383.5273 + 2060 4.4596158e-08 -2213.3366 -2213.3366 -3383.4583 3383.4583 + 2070 2.4669045e-08 -2213.3366 -2213.3366 -3383.5115 3383.5115 + 2080 2.8302391e-07 -2213.3368 -2213.3368 -3383.4279 3383.4279 + 2090 7.3916618e-07 -2213.3372 -2213.3372 -3383.405 3383.405 + 2100 1.7811361e-09 -2213.3373 -2213.3373 -3383.4137 3383.4137 +Loop time of 0.193756 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2213.23252773 -2213.33727192 -2213.33727234 + Force two-norm initial, final = 0.565454 0.0119478 + Force max component initial, final = 0.0740597 0.000820925 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.176991 (91.3472) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00161719 (0.834654) +Outpt time (%) = 0.00133586 (0.689454) +Other time (%) = 0.0138123 (7.12871) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.77021 Mbytes +Step Temp PotEng pe Press press + 2100 0 -2213.3373 -2213.3373 -3383.4137 3383.4137 + 2110 1.232953e-13 -2213.3373 -2213.3373 -3383.4137 3383.4137 + 2120 1.351913e-12 -2213.3373 -2213.3373 -3383.4137 3383.4137 + 2130 6.6023346e-12 -2213.3373 -2213.3373 -3383.4137 3383.4137 + 2140 3.5522234e-11 -2213.3373 -2213.3373 -3383.4137 3383.4137 + 2150 1.4021491e-10 -2213.3373 -2213.3373 -3383.4138 3383.4138 + 2160 6.7781088e-10 -2213.3373 -2213.3373 -3383.4138 3383.4138 + 2170 2.5917067e-09 -2213.3373 -2213.3373 -3383.4139 3383.4139 + 2180 1.2179415e-08 -2213.3373 -2213.3373 -3383.4134 3383.4134 + 2190 4.2237617e-08 -2213.3373 -2213.3373 -3383.4049 3383.4049 + 2195 7.9942577e-08 -2213.3373 -2213.3373 -3383.3991 3383.3991 +Loop time of 0.0928531 on 1 procs for 95 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33727234 -2213.33731493 -2213.33732078 + Force two-norm initial, final = 0.0119478 0.00895011 + Force max component initial, final = 0.000820925 0.000595184 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 95 95 + +Pair time (%) = 0.084573 (91.0826) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000772238 (0.831677) +Outpt time (%) = 0.000602245 (0.6486) +Other time (%) = 0.00690556 (7.43708) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.77021 Mbytes +Step Temp PotEng pe Press press + 1800 2251.7723 -2025.6161 -2025.6161 15018.358 -15018.358 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1800 2251.7723 -2025.6161 -2025.6161 15018.358 -15018.358 + 1810 2465.5631 -2040.5253 -2040.5253 13615.378 -13615.378 + 1820 2451.9513 -2040.6037 -2040.6037 14545.601 -14545.601 + 1830 2304.9497 -2031.9924 -2031.9924 17022.799 -17022.799 + 1840 2308.4793 -2033.271 -2033.271 17820.328 -17820.328 + 1850 2401.3035 -2040.4531 -2040.4531 17760.919 -17760.919 +Loop time of 0.123065 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 4.96912 Mbytes +Step Temp PotEng pe Press press + 1850 2401.3035 -2040.4531 -2040.4531 17760.919 -17760.919 + 1869 2401.3035 -2213.2261 -2213.2261 13088.701 -13088.701 +Loop time of 0.0433941 on 1 procs for 19 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2040.45305646 -2213.20940646 -2213.22614687 + Force two-norm initial, final = 68.8784 0.498302 + Force max component initial, final = 6.4428 0.055075 + Final line search alpha, max atom move = 0.0625 0.00344219 + Iterations, force evaluations = 19 36 + +Pair time (%) = 0.245104 (564.832) +Neigh time (%) = 0.00332189 (7.65516) +Comm time (%) = 0.00158668 (3.65643) +Outpt time (%) = 0.000929356 (2.14166) +Other time (%) = -0.207548 (-478.286) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 4.77839 Mbytes +Step Temp PotEng pe Press press + 1850 0 -2213.3045 -2213.3045 -3397.6575 3397.6575 + 1860 1.3789885e-10 -2213.3045 -2213.3045 -3397.6573 3397.6573 + 1870 1.5119871e-09 -2213.3045 -2213.3045 -3397.6555 3397.6555 + 1880 7.3829377e-09 -2213.3046 -2213.3046 -3397.6479 3397.6479 + 1890 3.9688634e-08 -2213.3046 -2213.3046 -3397.6061 3397.6061 + 1900 1.5617044e-07 -2213.3046 -2213.3046 -3397.4539 3397.4539 + 1910 7.4349947e-07 -2213.305 -2213.305 -3396.6897 3396.6897 + 1920 2.7098311e-06 -2213.3062 -2213.3062 -3394.1477 3394.1477 + 1930 1.0971093e-05 -2213.3107 -2213.3107 -3385.0656 3385.0656 + 1940 2.3950572e-05 -2213.3206 -2213.3206 -3385.851 3385.851 + 1950 2.6953194e-05 -2213.3331 -2213.3331 -3383.893 3383.893 + 1960 1.1311806e-06 -2213.3358 -2213.3358 -3380.4284 3380.4284 + 1970 3.3908126e-07 -2213.3362 -2213.3362 -3384.0812 3384.0812 + 1980 1.1688336e-06 -2213.3368 -2213.3368 -3383.31 3383.31 + 1990 5.0887744e-08 -2213.3373 -2213.3373 -3381.3357 3381.3357 + 2000 1.2470685e-08 -2213.3373 -2213.3373 -3383.8885 3383.8885 + 2010 6.6652201e-08 -2213.3374 -2213.3374 -3383.5426 3383.5426 + 2020 1.9851398e-09 -2213.3374 -2213.3374 -3383.0402 3383.0402 + 2029 1.0559602e-08 -2213.3374 -2213.3374 -3383.4543 3383.4543 +Loop time of 0.178432 on 1 procs for 179 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.30454791 -2213.33737808 -2213.33737923 + Force two-norm initial, final = 0.399572 0.00376407 + Force max component initial, final = 0.0884399 0.00042445 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 179 179 + +Pair time (%) = 0.159827 (89.5732) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00145578 (0.815876) +Outpt time (%) = 0.00115442 (0.646982) +Other time (%) = 0.0159945 (8.96395) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.77839 Mbytes +Step Temp PotEng pe Press press + 2029 0 -2213.3374 -2213.3374 -3383.4543 3383.4543 + 2030 9.9229815e-17 -2213.3374 -2213.3374 -3383.4543 3383.4543 +Loop time of 0.00239921 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737923 -2213.33737923 -2213.33737923 + Force two-norm initial, final = 0.00376407 0.00376407 + Force max component initial, final = 0.00042445 0.00042445 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00201511 (83.9909) +Neigh time (%) = 0 (0) +Comm time (%) = 1.66893e-05 (0.695618) +Outpt time (%) = 0 (0) +Other time (%) = 0.000367403 (15.3135) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.77839 Mbytes +Step Temp PotEng pe Press press + 1850 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 + 1860 2385.1335 -2027.938 -2027.938 15227.697 -15227.697 + 1870 2393.1569 -2029.6467 -2029.6467 14716.083 -14716.083 + 1880 2385.6497 -2030.3734 -2030.3734 13516.022 -13516.022 + 1890 2341.2433 -2028.6675 -2028.6675 13109.785 -13109.785 + 1900 2330.5769 -2029.1143 -2029.1143 13859.203 -13859.203 +Loop time of 0.123867 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.46503 Mbytes +Step Temp PotEng pe Press press + 1900 2330.5769 -2029.1143 -2029.1143 13859.203 -13859.203 + 1920 2330.5769 -2213.2799 -2213.2799 12622.962 -12622.962 +Loop time of 0.0422959 on 1 procs for 20 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2029.11430571 -2213.26611314 -2213.27987891 + Force two-norm initial, final = 68.8161 1.09635 + Force max component initial, final = 7.08451 0.107427 + Final line search alpha, max atom move = 0.0253615 0.00272451 + Iterations, force evaluations = 20 35 + +Pair time (%) = 0.162191 (383.467) +Neigh time (%) = 0.00331879 (7.84659) +Comm time (%) = 0.000836849 (1.97856) +Outpt time (%) = 0.000335217 (0.79255) +Other time (%) = -0.124386 (-294.085) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.2743 Mbytes +Step Temp PotEng pe Press press + 1900 0 -2213.3045 -2213.3045 -3397.6575 3397.6575 + 1910 1.3789893e-10 -2213.3045 -2213.3045 -3397.6573 3397.6573 + 1920 1.5120001e-09 -2213.3045 -2213.3045 -3397.6555 3397.6555 + 1930 7.3834024e-09 -2213.3046 -2213.3046 -3397.6479 3397.6479 + 1940 3.9700126e-08 -2213.3046 -2213.3046 -3397.6061 3397.6061 + 1950 1.5639943e-07 -2213.3046 -2213.3046 -3397.4538 3397.4538 + 1960 7.4773071e-07 -2213.305 -2213.305 -3396.6881 3396.6881 + 1970 2.778292e-06 -2213.3062 -2213.3062 -3394.1242 3394.1242 + 1980 1.1914699e-05 -2213.3108 -2213.3108 -3384.8877 3384.8877 + 1990 3.0406609e-05 -2213.3216 -2213.3216 -3386.7109 3386.7109 + 2000 2.4815959e-07 -2213.3301 -2213.3301 -3383.0242 3383.0242 + 2010 3.7046653e-06 -2213.3319 -2213.3319 -3384.6227 3384.6227 + 2020 2.2595414e-07 -2213.3343 -2213.3343 -3383.5823 3383.5823 + 2030 2.2810738e-06 -2213.3354 -2213.3354 -3383.1095 3383.1095 + 2040 4.2480001e-07 -2213.3356 -2213.3356 -3383.9379 3383.9379 + 2050 1.5157328e-06 -2213.3365 -2213.3365 -3383.4803 3383.4803 + 2060 4.087296e-08 -2213.3372 -2213.3372 -3383.7225 3383.7225 + 2070 4.1014494e-08 -2213.3372 -2213.3372 -3383.2114 3383.2114 + 2080 1.7537549e-07 -2213.3373 -2213.3373 -3383.0934 3383.0934 + 2090 2.0916459e-09 -2213.3373 -2213.3373 -3383.4842 3383.4842 + 2100 2.5288746e-08 -2213.3373 -2213.3373 -3383.3885 3383.3885 +Loop time of 0.197684 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2213.30454791 -2213.3373414 -2213.33734447 + Force two-norm initial, final = 0.399572 0.00724392 + Force max component initial, final = 0.0884399 0.000445918 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.17789 (89.9872) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00160837 (0.813607) +Outpt time (%) = 0.00135589 (0.685886) +Other time (%) = 0.0168295 (8.51333) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.2743 Mbytes +Step Temp PotEng pe Press press + 2100 0 -2213.3373 -2213.3373 -3383.3885 3383.3885 + 2110 4.5322931e-14 -2213.3373 -2213.3373 -3383.3885 3383.3885 + 2120 4.9695878e-13 -2213.3373 -2213.3373 -3383.3885 3383.3885 + 2130 2.4269833e-12 -2213.3373 -2213.3373 -3383.3885 3383.3885 + 2140 1.3057754e-11 -2213.3373 -2213.3373 -3383.3885 3383.3885 + 2150 5.153461e-11 -2213.3373 -2213.3373 -3383.3887 3383.3887 + 2160 2.4908872e-10 -2213.3373 -2213.3373 -3383.3894 3383.3894 + 2167 6.3257208e-10 -2213.3373 -2213.3373 -3383.3907 3383.3907 +Loop time of 0.0667078 on 1 procs for 67 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33734447 -2213.33734481 -2213.33734486 + Force two-norm initial, final = 0.00724392 0.00720593 + Force max component initial, final = 0.000445918 0.000441026 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 67 67 + +Pair time (%) = 0.0601144 (90.1159) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000548363 (0.822036) +Outpt time (%) = 0.000402927 (0.604018) +Other time (%) = 0.00564218 (8.45804) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.2743 Mbytes +Step Temp PotEng pe Press press + 1900 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 + 1910 2384.902 -2027.9433 -2027.9433 15225.192 -15225.192 + 1920 2393.7028 -2029.655 -2029.655 14718.865 -14718.865 + 1930 2387.3723 -2030.3441 -2030.3441 13533.119 -13533.119 + 1940 2344.4789 -2028.5644 -2028.5644 13146.372 -13146.372 + 1950 2335.6473 -2028.9133 -2028.9133 13916.756 -13916.756 +Loop time of 0.123233 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.96094 Mbytes +Step Temp PotEng pe Press press + 1950 2335.6473 -2028.9133 -2028.9133 13916.756 -13916.756 + 1971 2335.6473 -2213.2898 -2213.2898 12652.314 -12652.314 +Loop time of 0.0475311 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2028.91328474 -2213.27661277 -2213.28983178 + Force two-norm initial, final = 68.8683 0.445414 + Force max component initial, final = 7.09093 0.105566 + Final line search alpha, max atom move = 0.0499459 0.00527259 + Iterations, force evaluations = 21 41 + +Pair time (%) = 0.224823 (473.002) +Neigh time (%) = 0.00333595 (7.01846) +Comm time (%) = 0.00141168 (2.97) +Outpt time (%) = 0.000734091 (1.54444) +Other time (%) = -0.182774 (-384.535) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14252 ave 14252 max 14252 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14252 +Ave neighs/atom = 27.8904 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.77021 Mbytes +Step Temp PotEng pe Press press + 1950 0 -2213.3045 -2213.3045 -3397.6575 3397.6575 + 1960 1.3789894e-10 -2213.3045 -2213.3045 -3397.6573 3397.6573 + 1970 1.5120003e-09 -2213.3045 -2213.3045 -3397.6555 3397.6555 + 1980 7.3834082e-09 -2213.3046 -2213.3046 -3397.6479 3397.6479 + 1990 3.9700268e-08 -2213.3046 -2213.3046 -3397.6061 3397.6061 + 2000 1.5640212e-07 -2213.3046 -2213.3046 -3397.4538 3397.4538 + 2010 7.4776824e-07 -2213.305 -2213.305 -3396.688 3396.688 + 2020 2.7780469e-06 -2213.3062 -2213.3062 -3394.1242 3394.1242 + 2030 1.188478e-05 -2213.3108 -2213.3108 -3384.892 3384.892 + 2040 3.0562032e-05 -2213.3216 -2213.3216 -3386.731 3386.731 + 2050 2.476973e-07 -2213.3301 -2213.3301 -3382.9769 3382.9769 + 2060 3.7364832e-06 -2213.3319 -2213.3319 -3384.6238 3384.6238 + 2070 6.9721333e-06 -2213.3366 -2213.3366 -3383.0168 3383.0168 + 2080 9.4613385e-08 -2213.3369 -2213.3369 -3384.9637 3384.9637 + 2090 3.741307e-07 -2213.3371 -2213.3371 -3383.1659 3383.1659 + 2100 6.6155298e-08 -2213.3371 -2213.3371 -3382.8223 3382.8223 + 2110 4.2942874e-08 -2213.3372 -2213.3372 -3383.7868 3383.7868 + 2120 1.0146668e-08 -2213.3372 -2213.3372 -3383.2245 3383.2245 + 2130 5.9800653e-08 -2213.3373 -2213.3373 -3383.4879 3383.4879 + 2140 1.2899035e-07 -2213.3374 -2213.3374 -3383.6775 3383.6775 + 2150 1.4795298e-09 -2213.3374 -2213.3374 -3383.5245 3383.5245 +Loop time of 0.194622 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2213.30454791 -2213.33737027 -2213.33737066 + Force two-norm initial, final = 0.399572 0.0120219 + Force max component initial, final = 0.0884399 0.000666071 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.177448 (91.1755) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00161028 (0.827388) +Outpt time (%) = 0.00136662 (0.702189) +Other time (%) = 0.0141976 (7.29495) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.77021 Mbytes +Step Temp PotEng pe Press press + 2150 0 -2213.3374 -2213.3374 -3383.5245 3383.5245 + 2160 1.2482824e-13 -2213.3374 -2213.3374 -3383.5245 3383.5245 + 2170 1.3685853e-12 -2213.3374 -2213.3374 -3383.5244 3383.5244 + 2180 6.6805972e-12 -2213.3374 -2213.3374 -3383.5244 3383.5244 + 2190 3.5853789e-11 -2213.3374 -2213.3374 -3383.5238 3383.5238 + 2200 1.4016241e-10 -2213.3374 -2213.3374 -3383.522 3383.522 + 2210 6.4663354e-10 -2213.3374 -2213.3374 -3383.5125 3383.5125 + 2220 2.0791118e-09 -2213.3374 -2213.3374 -3383.4809 3383.4809 + 2230 4.148256e-09 -2213.3374 -2213.3374 -3383.3703 3383.3703 + 2239 6.1538236e-09 -2213.3374 -2213.3374 -3383.38 3383.38 +Loop time of 0.0877039 on 1 procs for 89 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737066 -2213.33737554 -2213.33737596 + Force two-norm initial, final = 0.0120219 0.00396607 + Force max component initial, final = 0.000666071 0.000241235 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 89 89 + +Pair time (%) = 0.0794194 (90.5539) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000730991 (0.833476) +Outpt time (%) = 0.000542879 (0.618991) +Other time (%) = 0.0070107 (7.9936) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.77021 Mbytes +Step Temp PotEng pe Press press + 1950 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 + 1960 2388.3651 -2027.9062 -2027.9062 15255.538 -15255.538 + 1970 2399.3136 -2029.4673 -2029.4673 14784.443 -14784.443 + 1980 2395.1766 -2029.9925 -2029.9925 13623 -13623 + 1990 2354.4877 -2028.0489 -2028.0489 13249.26 -13249.26 + 2000 2346.7559 -2028.1723 -2028.1723 14033.73 -14033.73 +Loop time of 0.12345 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.45685 Mbytes +Step Temp PotEng pe Press press + 2000 2346.7559 -2028.1723 -2028.1723 14033.73 -14033.73 + 2020 2346.7559 -2213.2064 -2213.2064 12719.84 -12719.84 +Loop time of 0.041358 on 1 procs for 20 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2028.17233081 -2213.1882074 -2213.20642056 + Force two-norm initial, final = 69.0069 0.866312 + Force max component initial, final = 7.10913 0.239549 + Final line search alpha, max atom move = 0.0718511 0.0172118 + Iterations, force evaluations = 20 34 + +Pair time (%) = 0.238229 (576.017) +Neigh time (%) = 0.00336909 (8.14617) +Comm time (%) = 0.00153232 (3.70501) +Outpt time (%) = 0.000885248 (2.14045) +Other time (%) = -0.202658 (-490.009) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14252 ave 14252 max 14252 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14252 +Ave neighs/atom = 27.8904 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 6.26612 Mbytes +Step Temp PotEng pe Press press + 2000 0 -2213.3045 -2213.3045 -3397.6575 3397.6575 + 2010 1.3789893e-10 -2213.3045 -2213.3045 -3397.6573 3397.6573 + 2020 1.5119994e-09 -2213.3045 -2213.3045 -3397.6555 3397.6555 + 2030 7.3833771e-09 -2213.3046 -2213.3046 -3397.6479 3397.6479 + 2040 3.9699497e-08 -2213.3046 -2213.3046 -3397.6061 3397.6061 + 2050 1.5638664e-07 -2213.3046 -2213.3046 -3397.4538 3397.4538 + 2060 7.4747291e-07 -2213.305 -2213.305 -3396.6882 3396.6882 + 2070 2.7726758e-06 -2213.3062 -2213.3062 -3394.126 3394.126 + 2080 1.1804272e-05 -2213.3108 -2213.3108 -3384.9074 3384.9074 + 2090 3.0482027e-05 -2213.3215 -2213.3215 -3386.7269 3386.7269 + 2100 2.4739115e-07 -2213.3301 -2213.3301 -3382.9784 3382.9784 + 2110 3.6877945e-06 -2213.3319 -2213.3319 -3384.6422 3384.6422 + 2120 7.2209586e-06 -2213.3366 -2213.3366 -3382.6617 3382.6617 + 2130 9.4322519e-08 -2213.3369 -2213.3369 -3385.0963 3385.0963 + 2140 3.6383528e-07 -2213.3371 -2213.3371 -3383.0697 3383.0697 + 2150 6.4367723e-08 -2213.3372 -2213.3372 -3382.8003 3382.8003 + 2160 4.0538246e-08 -2213.3372 -2213.3372 -3383.7969 3383.7969 + 2170 9.7654381e-09 -2213.3373 -2213.3373 -3383.2176 3383.2176 + 2180 5.6945351e-08 -2213.3373 -2213.3373 -3383.4965 3383.4965 + 2190 1.2347829e-07 -2213.3374 -2213.3374 -3383.7126 3383.7126 + 2200 1.6049583e-09 -2213.3374 -2213.3374 -3383.5375 3383.5375 +Loop time of 0.19443 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2213.30454791 -2213.33737032 -2213.33737075 + Force two-norm initial, final = 0.399572 0.0125035 + Force max component initial, final = 0.0884399 0.000692433 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.177482 (91.2834) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00161099 (0.828572) +Outpt time (%) = 0.00134206 (0.690252) +Other time (%) = 0.0139947 (7.1978) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 6.26612 Mbytes +Step Temp PotEng pe Press press + 2200 0 -2213.3374 -2213.3374 -3383.5375 3383.5375 + 2210 1.3502983e-13 -2213.3374 -2213.3374 -3383.5375 3383.5375 + 2220 1.4804332e-12 -2213.3374 -2213.3374 -3383.5374 3383.5374 + 2230 7.2265989e-12 -2213.3374 -2213.3374 -3383.5373 3383.5373 + 2240 3.878445e-11 -2213.3374 -2213.3374 -3383.5368 3383.5368 + 2250 1.5163391e-10 -2213.3374 -2213.3374 -3383.5347 3383.5347 + 2260 6.9971054e-10 -2213.3374 -2213.3374 -3383.5243 3383.5243 + 2270 2.2560419e-09 -2213.3374 -2213.3374 -3383.4894 3383.4894 + 2280 4.4375911e-09 -2213.3374 -2213.3374 -3383.3658 3383.3658 + 2290 6.6794087e-09 -2213.3374 -2213.3374 -3383.3945 3383.3945 + 2296 1.0476423e-08 -2213.3374 -2213.3374 -3383.4255 3383.4255 +Loop time of 0.0933969 on 1 procs for 96 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737075 -2213.33737946 -2213.33738036 + Force two-norm initial, final = 0.0125035 0.00325743 + Force max component initial, final = 0.000692433 0.000206519 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 96 96 + +Pair time (%) = 0.0855443 (91.5923) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000776291 (0.831174) +Outpt time (%) = 0.000607967 (0.65095) +Other time (%) = 0.0064683 (6.9256) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 6.26612 Mbytes +Step Temp PotEng pe Press press + 2000 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 + 2010 2392.2741 -2027.8625 -2027.8625 15290.091 -15290.091 + 2020 2405.1249 -2029.2577 -2029.2577 14854.426 -14854.426 + 2030 2402.8044 -2029.625 -2029.625 13712.054 -13712.054 + 2040 2363.8517 -2027.5395 -2027.5395 13343.525 -13343.525 + 2050 2356.5562 -2027.4606 -2027.4606 14135.021 -14135.021 +Loop time of 0.123152 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.95276 Mbytes +Step Temp PotEng pe Press press + 2050 2356.5562 -2027.4606 -2027.4606 14135.021 -14135.021 + 2071 2356.5562 -2213.2905 -2213.2905 12799.501 -12799.501 +Loop time of 0.044847 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2027.46058532 -2213.27623426 -2213.29054963 + Force two-norm initial, final = 69.1331 0.574041 + Force max component initial, final = 7.1259 0.0611461 + Final line search alpha, max atom move = 0.125 0.00764326 + Iterations, force evaluations = 21 38 + +Pair time (%) = 0.247555 (551.999) +Neigh time (%) = 0.00332594 (7.41619) +Comm time (%) = 0.00159836 (3.56402) +Outpt time (%) = 0.000936985 (2.08929) +Other time (%) = -0.20857 (-465.069) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14252 ave 14252 max 14252 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14252 +Ave neighs/atom = 27.8904 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 6.76203 Mbytes +Step Temp PotEng pe Press press + 2050 0 -2213.3045 -2213.3045 -3397.6575 3397.6575 + 2060 1.3789893e-10 -2213.3045 -2213.3045 -3397.6573 3397.6573 + 2070 1.5119995e-09 -2213.3045 -2213.3045 -3397.6555 3397.6555 + 2080 7.3833806e-09 -2213.3046 -2213.3046 -3397.6479 3397.6479 + 2090 3.9699586e-08 -2213.3046 -2213.3046 -3397.6061 3397.6061 + 2100 1.5638856e-07 -2213.3046 -2213.3046 -3397.4538 3397.4538 + 2110 7.4752075e-07 -2213.305 -2213.305 -3396.6881 3396.6881 + 2120 2.7742946e-06 -2213.3062 -2213.3062 -3394.1255 3394.1255 + 2130 1.1852594e-05 -2213.3108 -2213.3108 -3384.8997 3384.8997 + 2140 3.0211501e-05 -2213.3215 -2213.3215 -3386.692 3386.692 + 2150 2.4796811e-07 -2213.3301 -2213.3301 -3383.0093 3383.0093 + 2160 3.7148905e-06 -2213.3319 -2213.3319 -3384.6258 3384.6258 + 2170 6.9077368e-06 -2213.3365 -2213.3365 -3383.2324 3383.2324 + 2180 9.3378124e-08 -2213.3369 -2213.3369 -3384.8678 3384.8678 + 2190 2.587895e-08 -2213.337 -2213.337 -3382.546 3382.546 + 2200 1.1325332e-07 -2213.337 -2213.337 -3383.9413 3383.9413 + 2210 3.9136646e-07 -2213.3372 -2213.3372 -3383.6783 3383.6783 + 2220 2.0208531e-09 -2213.3373 -2213.3373 -3383.3384 3383.3384 + 2230 3.4334712e-08 -2213.3373 -2213.3373 -3383.4486 3383.4486 + 2240 1.2346908e-07 -2213.3373 -2213.3373 -3383.4526 3383.4526 + 2250 3.1647484e-11 -2213.3374 -2213.3374 -3383.4097 3383.4097 +Loop time of 0.19438 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2213.30454791 -2213.33736699 -2213.33736699 + Force two-norm initial, final = 0.399572 0.00645679 + Force max component initial, final = 0.0884399 0.000431031 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.17744 (91.2849) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00157905 (0.81235) +Outpt time (%) = 0.00134802 (0.693496) +Other time (%) = 0.0140133 (7.20922) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 6.76203 Mbytes +Step Temp PotEng pe Press press + 2250 0 -2213.3374 -2213.3374 -3383.4097 3383.4097 + 2260 3.600841e-14 -2213.3374 -2213.3374 -3383.4097 3383.4097 + 2270 3.948146e-13 -2213.3374 -2213.3374 -3383.4097 3383.4097 + 2280 1.9279202e-12 -2213.3374 -2213.3374 -3383.4097 3383.4097 + 2290 1.0365301e-11 -2213.3374 -2213.3374 -3383.4096 3383.4096 + 2300 4.0817777e-11 -2213.3374 -2213.3374 -3383.4094 3383.4094 + 2310 1.9487093e-10 -2213.3374 -2213.3374 -3383.4085 3383.4085 + 2320 7.2364999e-10 -2213.3374 -2213.3374 -3383.4056 3383.4056 + 2330 3.0490167e-09 -2213.3374 -2213.3374 -3383.3956 3383.3956 + 2340 8.2579153e-09 -2213.3374 -2213.3374 -3383.3973 3383.3973 + 2350 1.7757842e-08 -2213.3374 -2213.3374 -3383.3911 3383.3911 + 2360 7.8073646e-09 -2213.3374 -2213.3374 -3383.4224 3383.4224 + 2370 5.2616552e-08 -2213.3335 -2213.3335 -3382.0787 3382.0787 + 2380 1.4624629e-05 -2213.3362 -2213.3362 -3383.9038 3383.9038 + 2390 1.9470935e-07 -2213.3322 -2213.3322 -3383.0516 3383.0516 + 2400 8.0179956e-07 -2213.3353 -2213.3353 -3382.6696 3382.6696 + 2410 8.7757005e-07 -2213.3357 -2213.3357 -3383.5374 3383.5374 + 2420 9.3687428e-07 -2213.3371 -2213.3371 -3383.6474 3383.6474 + 2430 3.3951242e-07 -2213.3371 -2213.3371 -3383.3533 3383.3533 + 2440 1.5404041e-06 -2213.3374 -2213.3374 -3383.3198 3383.3198 + 2450 1.0209608e-07 -2213.3374 -2213.3374 -3383.3769 3383.3769 +Loop time of 0.236389 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2213.33736699 -2213.33736946 -2213.33736536 + Force two-norm initial, final = 0.00645679 0.0414351 + Force max component initial, final = 0.000431031 0.00169892 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.176347 (74.6006) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00162339 (0.686746) +Outpt time (%) = 0.00136924 (0.579231) +Other time (%) = 0.0570488 (24.1334) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 6.76203 Mbytes +Step Temp PotEng pe Press press + 1900 2330.5769 -2029.1143 -2029.1143 13859.203 -13859.203 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1900 2330.5769 -2029.1143 -2029.1143 13859.203 -13859.203 + 1910 2386.1233 -2033.1075 -2033.1075 14018.346 -14018.346 + 1920 2318.5336 -2028.9113 -2028.9113 13323.141 -13323.141 + 1930 2318.1419 -2029.0372 -2029.0372 11467.389 -11467.389 + 1940 2373.9655 -2032.7773 -2032.7773 11821.411 -11821.411 + 1950 2293.0247 -2027.4287 -2027.4287 14233.349 -14233.349 +Loop time of 0.124213 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 4.96912 Mbytes +Step Temp PotEng pe Press press + 1950 2293.0247 -2027.4287 -2027.4287 14233.349 -14233.349 + 1969 2293.0247 -2213.2565 -2213.2565 12350.865 -12350.865 +Loop time of 0.0396991 on 1 procs for 19 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2027.428723 -2213.23816192 -2213.25647364 + Force two-norm initial, final = 69.824 0.728571 + Force max component initial, final = 5.73099 0.0742721 + Final line search alpha, max atom move = 0.116144 0.00862627 + Iterations, force evaluations = 19 32 + +Pair time (%) = 0.334961 (843.751) +Neigh time (%) = 0.0027082 (6.82181) +Comm time (%) = 0.00240088 (6.04768) +Outpt time (%) = 0.00171208 (4.31265) +Other time (%) = -0.302083 (-760.933) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14254 ave 14254 max 14254 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14254 +Ave neighs/atom = 27.8943 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 4.77839 Mbytes +Step Temp PotEng pe Press press + 1950 0 -2213.2799 -2213.2799 -3383.5967 3383.5967 + 1960 1.0381574e-09 -2213.2799 -2213.2799 -3383.5968 3383.5968 + 1970 1.1382192e-08 -2213.2799 -2213.2799 -3383.598 3383.598 + 1980 5.5562815e-08 -2213.2799 -2213.2799 -3383.6034 3383.6034 + 1990 2.9825807e-07 -2213.2801 -2213.2801 -3383.633 3383.633 + 2000 1.166754e-06 -2213.2806 -2213.2806 -3383.7399 3383.7399 + 2010 5.4025521e-06 -2213.2832 -2213.2832 -3384.2608 3384.2608 + 2020 1.7532257e-05 -2213.2907 -2213.2907 -3385.805 3385.805 + 2030 3.4449575e-05 -2213.3044 -2213.3044 -3388.8127 3388.8127 + 2040 2.8696599e-05 -2213.3147 -2213.3147 -3386.7747 3386.7747 + 2050 3.8700616e-05 -2213.3304 -2213.3304 -3384.2881 3384.2881 + 2060 1.3718631e-05 -2213.3346 -2213.3346 -3382.062 3382.062 + 2070 1.1716571e-06 -2213.3353 -2213.3353 -3382.3667 3382.3667 + 2080 1.9738961e-06 -2213.3362 -2213.3362 -3382.9414 3382.9414 + 2090 7.8869034e-08 -2213.3368 -2213.3368 -3383.3167 3383.3167 + 2100 1.422155e-07 -2213.3371 -2213.3371 -3383.5351 3383.5351 + 2110 2.7497397e-07 -2213.3372 -2213.3372 -3383.5412 3383.5412 + 2120 1.3555968e-07 -2213.3373 -2213.3373 -3383.4115 3383.4115 + 2130 1.2655996e-08 -2213.3373 -2213.3373 -3383.429 3383.429 + 2140 2.0949935e-08 -2213.3373 -2213.3373 -3383.4101 3383.4101 + 2147 5.788959e-08 -2213.3374 -2213.3374 -3383.397 3383.397 +Loop time of 0.194961 on 1 procs for 197 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.27987891 -2213.33735565 -2213.33735973 + Force two-norm initial, final = 1.09635 0.00760035 + Force max component initial, final = 0.107427 0.000591045 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 197 197 + +Pair time (%) = 0.175469 (90.0021) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00159168 (0.816411) +Outpt time (%) = 0.00131178 (0.672842) +Other time (%) = 0.0165884 (8.50861) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.77839 Mbytes +Step Temp PotEng pe Press press + 2147 0 -2213.3374 -2213.3374 -3383.397 3383.397 + 2148 4.0456963e-16 -2213.3374 -2213.3374 -3383.397 3383.397 +Loop time of 0.00213408 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33735973 -2213.33735973 -2213.33735973 + Force two-norm initial, final = 0.00760035 0.00760035 + Force max component initial, final = 0.000591045 0.000591045 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00186801 (87.5321) +Neigh time (%) = 0 (0) +Comm time (%) = 1.5974e-05 (0.74852) +Outpt time (%) = 0 (0) +Other time (%) = 0.000250101 (11.7194) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.77839 Mbytes +Step Temp PotEng pe Press press + 1950 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 + 1960 2400.3962 -2027.7707 -2027.7707 15362.094 -15362.094 + 1970 2416.8675 -2028.8232 -2028.8232 14997.324 -14997.324 + 1980 2417.9366 -2028.8796 -2028.8796 13889.505 -13889.505 + 1990 2382.1743 -2026.5253 -2026.5253 13526.516 -13526.516 + 2000 2375.3325 -2026.0551 -2026.0551 14328.201 -14328.201 +Loop time of 0.123164 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.46503 Mbytes +Step Temp PotEng pe Press press + 2000 2375.3325 -2026.0551 -2026.0551 14328.201 -14328.201 + 2020 2375.3325 -2213.2902 -2213.2902 12919.308 -12919.308 +Loop time of 0.0414689 on 1 procs for 20 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2026.05508125 -2213.26923542 -2213.2902385 + Force two-norm initial, final = 69.3767 0.448253 + Force max component initial, final = 7.15832 0.0537995 + Final line search alpha, max atom move = 0.0625 0.00336247 + Iterations, force evaluations = 20 34 + +Pair time (%) = 0.160563 (387.189) +Neigh time (%) = 0.00332689 (8.02263) +Comm time (%) = 0.000814438 (1.96397) +Outpt time (%) = 0.000329256 (0.793984) +Other time (%) = -0.123565 (-297.97) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14252 ave 14252 max 14252 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14252 +Ave neighs/atom = 27.8904 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.2743 Mbytes +Step Temp PotEng pe Press press + 2000 0 -2213.2799 -2213.2799 -3383.5967 3383.5967 + 2010 1.0381571e-09 -2213.2799 -2213.2799 -3383.5968 3383.5968 + 2020 1.1382144e-08 -2213.2799 -2213.2799 -3383.598 3383.598 + 2030 5.5561117e-08 -2213.2799 -2213.2799 -3383.6034 3383.6034 + 2040 2.9821606e-07 -2213.2801 -2213.2801 -3383.633 3383.633 + 2050 1.1659143e-06 -2213.2806 -2213.2806 -3383.7398 3383.7398 + 2060 5.3868331e-06 -2213.2832 -2213.2832 -3384.2602 3384.2602 + 2070 1.7269574e-05 -2213.2906 -2213.2906 -3385.7974 3385.7974 + 2080 3.275708e-05 -2213.3043 -2213.3043 -3388.8019 3388.8019 + 2090 2.9562849e-05 -2213.3146 -2213.3146 -3386.771 3386.771 + 2100 4.169359e-05 -2213.3306 -2213.3306 -3383.8692 3383.8692 + 2110 1.63991e-05 -2213.3346 -2213.3346 -3382.0335 3382.0335 + 2120 1.4965008e-06 -2213.3354 -2213.3354 -3382.2865 3382.2865 + 2130 2.2478312e-06 -2213.3362 -2213.3362 -3382.8627 3382.8627 + 2140 7.9888951e-07 -2213.3369 -2213.3369 -3383.4255 3383.4255 + 2150 7.2364742e-08 -2213.337 -2213.337 -3383.2913 3383.2913 + 2160 2.3748073e-07 -2213.3371 -2213.3371 -3383.2828 3383.2828 + 2170 6.5168045e-09 -2213.3373 -2213.3373 -3383.3803 3383.3803 + 2180 3.2079435e-09 -2213.3373 -2213.3373 -3383.4321 3383.4321 +Loop time of 0.175265 on 1 procs for 180 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.27987891 -2213.33733486 -2213.33733535 + Force two-norm initial, final = 1.09635 0.00946792 + Force max component initial, final = 0.107427 0.000766604 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 180 180 + +Pair time (%) = 0.160015 (91.2989) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00144196 (0.822728) +Outpt time (%) = 0.00114393 (0.652687) +Other time (%) = 0.0126641 (7.22567) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.2743 Mbytes +Step Temp PotEng pe Press press + 2180 0 -2213.3373 -2213.3373 -3383.4321 3383.4321 + 2181 6.2782096e-16 -2213.3373 -2213.3373 -3383.4321 3383.4321 +Loop time of 0.002074 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33733535 -2213.33733535 -2213.33733535 + Force two-norm initial, final = 0.00946792 0.00946792 + Force max component initial, final = 0.000766604 0.000766604 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00186014 (89.6885) +Neigh time (%) = 0 (0) +Comm time (%) = 1.71661e-05 (0.827681) +Outpt time (%) = 0 (0) +Other time (%) = 0.000196695 (9.48385) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.2743 Mbytes +Step Temp PotEng pe Press press + 2000 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 + 2010 2400.1898 -2027.773 -2027.773 15360.268 -15360.268 + 2020 2416.564 -2028.8343 -2028.8343 14993.652 -14993.652 + 2030 2417.5428 -2028.8988 -2028.8988 13884.891 -13884.891 + 2040 2381.7033 -2026.5516 -2026.5516 13521.77 -13521.77 + 2050 2374.8563 -2026.0912 -2026.0912 14323.284 -14323.284 +Loop time of 0.123472 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.96094 Mbytes +Step Temp PotEng pe Press press + 2050 2374.8563 -2026.0912 -2026.0912 14323.284 -14323.284 + 2070 2374.8563 -2213.29 -2213.29 12916.857 -12916.857 +Loop time of 0.0414779 on 1 procs for 20 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2026.09120484 -2213.26876411 -2213.29001156 + Force two-norm initial, final = 69.3705 0.458918 + Force max component initial, final = 7.1575 0.0754693 + Final line search alpha, max atom move = 0.0565998 0.00427155 + Iterations, force evaluations = 20 34 + +Pair time (%) = 0.160844 (387.782) +Neigh time (%) = 0.00335789 (8.0956) +Comm time (%) = 0.000824213 (1.98711) +Outpt time (%) = 0.000333071 (0.803007) +Other time (%) = -0.123881 (-298.668) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14252 ave 14252 max 14252 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14252 +Ave neighs/atom = 27.8904 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.77021 Mbytes +Step Temp PotEng pe Press press + 2050 0 -2213.2799 -2213.2799 -3383.5967 3383.5967 + 2060 1.038157e-09 -2213.2799 -2213.2799 -3383.5968 3383.5968 + 2070 1.1382136e-08 -2213.2799 -2213.2799 -3383.598 3383.598 + 2080 5.5560822e-08 -2213.2799 -2213.2799 -3383.6034 3383.6034 + 2090 2.9820877e-07 -2213.2801 -2213.2801 -3383.633 3383.633 + 2100 1.1657695e-06 -2213.2806 -2213.2806 -3383.7398 3383.7398 + 2110 5.3842042e-06 -2213.2832 -2213.2832 -3384.2601 3384.2601 + 2120 1.7231858e-05 -2213.2906 -2213.2906 -3385.7963 3385.7963 + 2130 3.2800108e-05 -2213.3043 -2213.3043 -3388.8002 3388.8002 + 2140 2.9504359e-05 -2213.3147 -2213.3147 -3386.7544 3386.7544 + 2150 4.1301849e-05 -2213.3306 -2213.3306 -3383.9176 3383.9176 + 2160 1.6131729e-05 -2213.3346 -2213.3346 -3382.0358 3382.0358 + 2170 1.4825184e-06 -2213.3354 -2213.3354 -3382.2925 3382.2925 + 2180 2.2317604e-06 -2213.3362 -2213.3362 -3382.8701 3382.8701 + 2190 7.8347764e-07 -2213.3369 -2213.3369 -3383.4263 3383.4263 + 2200 7.1543356e-08 -2213.337 -2213.337 -3383.2943 3383.2943 + 2210 2.3853478e-07 -2213.3371 -2213.3371 -3383.283 3383.283 + 2220 5.0379993e-09 -2213.3373 -2213.3373 -3383.3911 3383.3911 + 2230 9.7072309e-09 -2213.3373 -2213.3373 -3383.4383 3383.4383 + 2240 1.5168102e-08 -2213.3373 -2213.3373 -3383.4053 3383.4053 + 2243 3.0741815e-08 -2213.3373 -2213.3373 -3383.4107 3383.4107 +Loop time of 0.18939 on 1 procs for 193 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.27987891 -2213.3373446 -2213.33734704 + Force two-norm initial, final = 1.09635 0.00736475 + Force max component initial, final = 0.107427 0.000557859 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 193 193 + +Pair time (%) = 0.171663 (90.6398) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00155878 (0.823053) +Outpt time (%) = 0.00129104 (0.681681) +Other time (%) = 0.0148776 (7.85551) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.77021 Mbytes +Step Temp PotEng pe Press press + 2243 0 -2213.3373 -2213.3373 -3383.4107 3383.4107 + 2244 3.7987647e-16 -2213.3373 -2213.3373 -3383.4107 3383.4107 +Loop time of 0.00212502 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33734704 -2213.33734704 -2213.33734704 + Force two-norm initial, final = 0.00736475 0.00736475 + Force max component initial, final = 0.000557859 0.000557859 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00187087 (88.0399) +Neigh time (%) = 0 (0) +Comm time (%) = 1.4782e-05 (0.695613) +Outpt time (%) = 0 (0) +Other time (%) = 0.000239372 (11.2644) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.77021 Mbytes +Step Temp PotEng pe Press press + 1950 2293.0247 -2027.4287 -2027.4287 14233.349 -14233.349 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1950 2293.0247 -2027.4287 -2027.4287 14233.349 -14233.349 + 1960 2300.0331 -2027.7945 -2027.7945 14226.632 -14226.632 + 1970 2455.4983 -2037.8638 -2037.8638 14551.019 -14551.019 + 1980 2507.082 -2041.1655 -2041.1655 15111.17 -15111.17 + 1990 2363.0795 -2031.67 -2031.67 16304.241 -16304.241 + 2000 2362.8664 -2031.6502 -2031.6502 15501.034 -15501.034 +Loop time of 0.122342 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 4.96912 Mbytes +Step Temp PotEng pe Press press + 2000 2362.8664 -2031.6502 -2031.6502 15501.034 -15501.034 + 2021 2362.8664 -2213.2798 -2213.2798 12839.099 -12839.099 +Loop time of 0.0521381 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2031.65019104 -2213.25849858 -2213.27981778 + Force two-norm initial, final = 69.5086 0.442343 + Force max component initial, final = 6.3003 0.046303 + Final line search alpha, max atom move = 0.0625 0.00289393 + Iterations, force evaluations = 21 46 + +Pair time (%) = 0.170954 (327.887) +Neigh time (%) = 0.00264692 (5.07675) +Comm time (%) = 0.000879526 (1.68692) +Outpt time (%) = 0.000330925 (0.634709) +Other time (%) = -0.122674 (-235.286) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 4.77839 Mbytes +Step Temp PotEng pe Press press + 2000 0 -2213.2565 -2213.2565 -3397.7829 3397.7829 + 2010 4.5847101e-10 -2213.2565 -2213.2565 -3397.7828 3397.7828 + 2020 5.026686e-09 -2213.2565 -2213.2565 -3397.782 3397.782 + 2030 2.4539827e-08 -2213.2565 -2213.2565 -3397.7786 3397.7786 + 2040 1.3178162e-07 -2213.2566 -2213.2566 -3397.7598 3397.7598 + 2050 5.1626655e-07 -2213.2568 -2213.2568 -3397.6912 3397.6912 + 2060 2.4088628e-06 -2213.2579 -2213.2579 -3397.3405 3397.3405 + 2070 8.0382135e-06 -2213.2614 -2213.2614 -3396.0937 3396.0937 + 2080 2.0313987e-05 -2213.2702 -2213.2702 -3390.4869 3390.4869 + 2090 3.5310658e-05 -2213.2841 -2213.2841 -3388.5985 3388.5985 + 2100 8.283289e-05 -2213.3212 -2213.3212 -3382.5162 3382.5162 + 2110 4.0266715e-06 -2213.3333 -2213.3333 -3379.75 3379.75 + 2120 1.290595e-06 -2213.3366 -2213.3366 -3383.3998 3383.3998 + 2130 1.0471954e-07 -2213.3367 -2213.3367 -3383.3657 3383.3657 + 2140 3.61988e-07 -2213.3369 -2213.3369 -3383.2341 3383.2341 + 2150 6.0850547e-07 -2213.3372 -2213.3372 -3383.1593 3383.1593 + 2160 1.650873e-09 -2213.3373 -2213.3373 -3383.3702 3383.3702 + 2170 1.6050754e-08 -2213.3373 -2213.3373 -3383.4375 3383.4375 + 2174 3.7997451e-08 -2213.3373 -2213.3373 -3383.4308 3383.4308 +Loop time of 0.168255 on 1 procs for 174 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.25647364 -2213.33734403 -2213.3373482 + Force two-norm initial, final = 0.728571 0.00800401 + Force max component initial, final = 0.0742721 0.000718588 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 174 174 + +Pair time (%) = 0.154706 (91.9472) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00143385 (0.852188) +Outpt time (%) = 0.0011487 (0.682714) +Other time (%) = 0.0109668 (6.51795) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.77839 Mbytes +Step Temp PotEng pe Press press + 2174 0 -2213.3373 -2213.3373 -3383.4308 3383.4308 + 2175 4.4868499e-16 -2213.3373 -2213.3373 -3383.4308 3383.4308 +Loop time of 0.002074 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.3373482 -2213.3373482 -2213.3373482 + Force two-norm initial, final = 0.00800401 0.00800401 + Force max component initial, final = 0.000718588 0.000718588 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00186205 (89.7804) +Neigh time (%) = 0 (0) +Comm time (%) = 1.71661e-05 (0.827681) +Outpt time (%) = 0 (0) +Other time (%) = 0.000194788 (9.39188) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.77839 Mbytes +Step Temp PotEng pe Press press + 2000 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 + 2010 2400.2431 -2027.7722 -2027.7722 15360.769 -15360.769 + 2020 2416.597 -2028.8316 -2028.8316 14994.246 -14994.246 + 2030 2417.5641 -2028.8963 -2028.8963 13885.17 -13885.17 + 2040 2381.7343 -2026.5496 -2026.5496 13521.836 -13521.836 + 2050 2374.8798 -2026.088 -2026.088 14323.437 -14323.437 +Loop time of 0.122934 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.46503 Mbytes +Step Temp PotEng pe Press press + 2050 2374.8798 -2026.088 -2026.088 14323.437 -14323.437 + 2070 2374.8798 -2213.2902 -2213.2902 12916.783 -12916.783 +Loop time of 0.041471 on 1 procs for 20 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2026.08804744 -2213.26883404 -2213.29017544 + Force two-norm initial, final = 69.3709 0.457325 + Force max component initial, final = 7.15756 0.0722144 + Final line search alpha, max atom move = 0.0576955 0.00416645 + Iterations, force evaluations = 20 34 + +Pair time (%) = 0.160329 (386.605) +Neigh time (%) = 0.0033319 (8.03429) +Comm time (%) = 0.000814199 (1.9633) +Outpt time (%) = 0.00033927 (0.818089) +Other time (%) = -0.123343 (-297.421) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14252 ave 14252 max 14252 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14252 +Ave neighs/atom = 27.8904 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.2743 Mbytes +Step Temp PotEng pe Press press + 2050 0 -2213.2565 -2213.2565 -3397.7829 3397.7829 + 2060 4.5847098e-10 -2213.2565 -2213.2565 -3397.7828 3397.7828 + 2070 5.0266799e-09 -2213.2565 -2213.2565 -3397.782 3397.782 + 2080 2.4539611e-08 -2213.2565 -2213.2565 -3397.7786 3397.7786 + 2090 1.3177628e-07 -2213.2566 -2213.2566 -3397.7598 3397.7598 + 2100 5.161599e-07 -2213.2568 -2213.2568 -3397.6913 3397.6913 + 2110 2.4068685e-06 -2213.2579 -2213.2579 -3397.3406 3397.3406 + 2120 8.0052656e-06 -2213.2614 -2213.2614 -3396.0956 3396.0956 + 2130 2.0108998e-05 -2213.2702 -2213.2702 -3390.5131 3390.5131 + 2140 3.6251626e-05 -2213.2841 -2213.2841 -3388.6617 3388.6617 + 2150 8.7349525e-05 -2213.322 -2213.322 -3382.7187 3382.7187 + 2160 5.8041289e-06 -2213.3359 -2213.3359 -3383.7874 3383.7874 + 2170 3.2409514e-07 -2213.3361 -2213.3361 -3383.4114 3383.4114 + 2180 8.0165405e-07 -2213.3365 -2213.3365 -3383.3464 3383.3464 + 2190 1.9704515e-08 -2213.3371 -2213.3371 -3383.7976 3383.7976 + 2200 2.6704184e-08 -2213.3372 -2213.3372 -3383.3683 3383.3683 + 2210 1.1448863e-07 -2213.3373 -2213.3373 -3383.3287 3383.3287 + 2220 2.5379176e-08 -2213.3373 -2213.3373 -3383.463 3383.463 + 2221 2.9872913e-08 -2213.3373 -2213.3373 -3383.4185 3383.4185 +Loop time of 0.166326 on 1 procs for 171 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.25647364 -2213.33733621 -2213.33733823 + Force two-norm initial, final = 0.728571 0.00807355 + Force max component initial, final = 0.0742721 0.000673506 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 171 171 + +Pair time (%) = 0.151996 (91.3842) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00137854 (0.828816) +Outpt time (%) = 0.00113368 (0.681601) +Other time (%) = 0.0118182 (7.10542) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.2743 Mbytes +Step Temp PotEng pe Press press + 2221 0 -2213.3373 -2213.3373 -3383.4185 3383.4185 + 2222 4.5651537e-16 -2213.3373 -2213.3373 -3383.4185 3383.4185 +Loop time of 0.00206208 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33733823 -2213.33733823 -2213.33733823 + Force two-norm initial, final = 0.00807355 0.00807355 + Force max component initial, final = 0.000673506 0.000673506 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00186491 (90.4382) +Neigh time (%) = 0 (0) +Comm time (%) = 1.52588e-05 (0.73997) +Outpt time (%) = 0 (0) +Other time (%) = 0.000181913 (8.82183) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.2743 Mbytes +Step Temp PotEng pe Press press + 2050 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 + 2060 2400.0608 -2027.7744 -2027.7744 15359.132 -15359.132 + 2070 2416.3695 -2028.8412 -2028.8412 14991.319 -14991.319 + 2080 2417.2935 -2028.911 -2028.911 13881.951 -13881.951 + 2090 2381.4038 -2026.5682 -2026.5682 13518.748 -13518.748 + 2100 2374.5485 -2026.1141 -2026.1141 14320.119 -14320.119 +Loop time of 0.122899 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.96094 Mbytes +Step Temp PotEng pe Press press + 2100 2374.5485 -2026.1141 -2026.1141 14320.119 -14320.119 + 2120 2374.5485 -2213.2888 -2213.2888 12916.272 -12916.272 +Loop time of 0.0416689 on 1 procs for 20 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2026.11414338 -2213.26827303 -2213.28880437 + Force two-norm initial, final = 69.3665 0.481723 + Force max component initial, final = 7.15697 0.0941874 + Final line search alpha, max atom move = 0.0508178 0.0047864 + Iterations, force evaluations = 20 34 + +Pair time (%) = 0.160465 (385.095) +Neigh time (%) = 0.00334907 (8.03733) +Comm time (%) = 0.000825167 (1.98029) +Outpt time (%) = 0.000327826 (0.786739) +Other time (%) = -0.123298 (-295.9) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14252 ave 14252 max 14252 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14252 +Ave neighs/atom = 27.8904 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.77021 Mbytes +Step Temp PotEng pe Press press + 2100 0 -2213.2565 -2213.2565 -3397.7829 3397.7829 + 2110 4.5847096e-10 -2213.2565 -2213.2565 -3397.7828 3397.7828 + 2120 5.0266769e-09 -2213.2565 -2213.2565 -3397.782 3397.782 + 2130 2.4539502e-08 -2213.2565 -2213.2565 -3397.7786 3397.7786 + 2140 1.3177359e-07 -2213.2566 -2213.2566 -3397.7598 3397.7598 + 2150 5.1610662e-07 -2213.2568 -2213.2568 -3397.6913 3397.6913 + 2160 2.4059002e-06 -2213.2579 -2213.2579 -3397.3407 3397.3407 + 2170 7.9912417e-06 -2213.2614 -2213.2614 -3396.0965 3396.0965 + 2180 2.0107633e-05 -2213.2702 -2213.2702 -3390.5199 3390.5199 + 2190 3.6538169e-05 -2213.2842 -2213.2842 -3388.6813 3388.6813 + 2200 8.7372472e-05 -2213.3221 -2213.3221 -3382.7662 3382.7662 + 2210 5.7858714e-06 -2213.3359 -2213.3359 -3383.7649 3383.7649 + 2220 1.2170281e-06 -2213.3362 -2213.3362 -3383.3152 3383.3152 + 2230 1.2013307e-06 -2213.3365 -2213.3365 -3383.5003 3383.5003 + 2240 4.6820622e-07 -2213.3369 -2213.3369 -3382.7786 3382.7786 + 2250 7.5774667e-08 -2213.337 -2213.337 -3383.5726 3383.5726 + 2260 2.3535595e-07 -2213.3371 -2213.3371 -3383.4505 3383.4505 + 2270 5.798484e-07 -2213.3373 -2213.3373 -3383.6308 3383.6308 + 2274 6.244761e-08 -2213.3373 -2213.3373 -3383.445 3383.445 +Loop time of 0.172787 on 1 procs for 174 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.25647364 -2213.33733409 -2213.33734135 + Force two-norm initial, final = 0.728571 0.00947767 + Force max component initial, final = 0.0742721 0.000962749 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 174 174 + +Pair time (%) = 0.155218 (89.8322) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00140882 (0.815348) +Outpt time (%) = 0.00116396 (0.673639) +Other time (%) = 0.0149958 (8.67879) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.77021 Mbytes +Step Temp PotEng pe Press press + 2274 0 -2213.3373 -2213.3373 -3383.445 3383.445 + 2280 2.2648106e-14 -2213.3373 -2213.3373 -3383.445 3383.445 + 2290 3.4834398e-13 -2213.3373 -2213.3373 -3383.445 3383.445 + 2300 2.2597552e-12 -2213.3373 -2213.3373 -3383.445 3383.445 + 2310 1.114891e-11 -2213.3373 -2213.3373 -3383.4449 3383.4449 + 2320 5.1016302e-11 -2213.3373 -2213.3373 -3383.4445 3383.4445 + 2330 2.1677661e-10 -2213.3373 -2213.3373 -3383.443 3383.443 + 2340 8.9008504e-10 -2213.3373 -2213.3373 -3383.4369 3383.4369 + 2342 1.1313236e-09 -2213.3373 -2213.3373 -3383.4347 3383.4347 +Loop time of 0.0679119 on 1 procs for 68 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33734135 -2213.33734197 -2213.33734205 + Force two-norm initial, final = 0.00947767 0.00859828 + Force max component initial, final = 0.000962749 0.000826708 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 68 68 + +Pair time (%) = 0.0612743 (90.2262) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000558615 (0.822558) +Outpt time (%) = 0.000475883 (0.700737) +Other time (%) = 0.00560308 (8.25051) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.77021 Mbytes +Step Temp PotEng pe Press press + 2000 2362.8664 -2031.6502 -2031.6502 15501.034 -15501.034 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2000 2362.8664 -2031.6502 -2031.6502 15501.034 -15501.034 + 2010 2409.2352 -2034.6764 -2034.6764 14624.806 -14624.806 + 2020 2402.5627 -2034.221 -2034.221 14088.058 -14088.058 + 2030 2315.7207 -2028.451 -2028.451 15229.751 -15229.751 + 2040 2325.3678 -2028.9845 -2028.9845 13918.476 -13918.476 + 2050 2250.442 -2023.802 -2023.802 12955.324 -12955.324 +Loop time of 0.123916 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 4.96912 Mbytes +Step Temp PotEng pe Press press + 2050 2250.442 -2023.802 -2023.802 12955.324 -12955.324 + 2070 2250.442 -2213.2721 -2213.2721 12069.702 -12069.702 +Loop time of 0.050539 on 1 procs for 20 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2023.80198713 -2213.25373548 -2213.27206669 + Force two-norm initial, final = 70.2811 0.38224 + Force max component initial, final = 5.8956 0.0342368 + Final line search alpha, max atom move = 0.0625 0.0021398 + Iterations, force evaluations = 20 43 + +Pair time (%) = 0.229625 (454.352) +Neigh time (%) = 0.00330544 (6.54036) +Comm time (%) = 0.00144291 (2.85504) +Outpt time (%) = 0.000818253 (1.61905) +Other time (%) = -0.184653 (-365.366) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 4.77839 Mbytes +Step Temp PotEng pe Press press + 2050 0 -2213.2798 -2213.2798 -3389.2266 3389.2266 + 2060 1.6900025e-10 -2213.2798 -2213.2798 -3389.2266 3389.2266 + 2070 1.8529676e-09 -2213.2798 -2213.2798 -3389.2266 3389.2266 + 2080 9.0469986e-09 -2213.2798 -2213.2798 -3389.2269 3389.2269 + 2090 4.8612581e-08 -2213.2798 -2213.2798 -3389.2284 3389.2284 + 2100 1.9086108e-07 -2213.2799 -2213.2799 -3389.2338 3389.2338 + 2110 9.0080701e-07 -2213.2804 -2213.2804 -3389.259 3389.259 + 2120 3.1406973e-06 -2213.2818 -2213.2818 -3389.3189 3389.3189 + 2130 1.0738162e-05 -2213.2867 -2213.2867 -3389.1859 3389.1859 + 2140 2.6275731e-05 -2213.2976 -2213.2976 -3387.73 3387.73 + 2150 6.7713563e-05 -2213.326 -2213.326 -3384.1962 3384.1962 + 2160 1.2735184e-06 -2213.3367 -2213.3367 -3383.0822 3383.0822 + 2170 1.1943094e-07 -2213.337 -2213.337 -3383.4014 3383.4014 + 2180 2.9143651e-07 -2213.3372 -2213.3372 -3383.4552 3383.4552 + 2190 1.8018702e-08 -2213.3373 -2213.3373 -3383.7263 3383.7263 + 2200 3.6279029e-08 -2213.3374 -2213.3374 -3383.3516 3383.3516 + 2210 4.9774242e-09 -2213.3374 -2213.3374 -3383.4686 3383.4686 + 2211 6.0008988e-09 -2213.3374 -2213.3374 -3383.4556 3383.4556 +Loop time of 0.16148 on 1 procs for 161 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.27981778 -2213.33737527 -2213.33737588 + Force two-norm initial, final = 0.442343 0.00821885 + Force max component initial, final = 0.046303 0.000681841 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 161 161 + +Pair time (%) = 0.143881 (89.1015) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00130844 (0.810281) +Outpt time (%) = 0.00107479 (0.665588) +Other time (%) = 0.0152156 (9.42262) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.77839 Mbytes +Step Temp PotEng pe Press press + 2211 0 -2213.3374 -2213.3374 -3383.4556 3383.4556 + 2212 4.7309525e-16 -2213.3374 -2213.3374 -3383.4556 3383.4556 +Loop time of 0.00207686 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737588 -2213.33737588 -2213.33737588 + Force two-norm initial, final = 0.00821885 0.00821885 + Force max component initial, final = 0.000681841 0.000681841 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.001863 (89.7027) +Neigh time (%) = 0 (0) +Comm time (%) = 1.71661e-05 (0.826541) +Outpt time (%) = 0 (0) +Other time (%) = 0.000196695 (9.47078) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.77839 Mbytes +Step Temp PotEng pe Press press + 2050 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 + 2060 2403.8429 -2027.7324 -2027.7324 15392.529 -15392.529 + 2070 2422.0943 -2028.6376 -2028.6376 15059.893 -15059.893 + 2080 2424.9659 -2028.5491 -2028.5491 13971.057 -13971.057 + 2090 2391.0266 -2026.0577 -2026.0577 13616.145 -13616.145 + 2100 2384.9607 -2025.3894 -2025.3894 14429.017 -14429.017 +Loop time of 0.123546 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.46503 Mbytes +Step Temp PotEng pe Press press + 2100 2384.9607 -2025.3894 -2025.3894 14429.017 -14429.017 + 2121 2384.9607 -2213.2998 -2213.2998 12992.24 -12992.24 +Loop time of 0.0442801 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2025.38936107 -2213.28655768 -2213.29978928 + Force two-norm initial, final = 69.4962 0.501882 + Force max component initial, final = 7.17405 0.0831585 + Final line search alpha, max atom move = 0.0900025 0.00748447 + Iterations, force evaluations = 21 37 + +Pair time (%) = 0.163603 (369.474) +Neigh time (%) = 0.0033648 (7.59891) +Comm time (%) = 0.00084734 (1.91359) +Outpt time (%) = 0.000333071 (0.752191) +Other time (%) = -0.123868 (-279.738) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14252 ave 14252 max 14252 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14252 +Ave neighs/atom = 27.8904 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.2743 Mbytes +Step Temp PotEng pe Press press + 2100 0 -2213.2798 -2213.2798 -3389.2266 3389.2266 + 2110 1.6900037e-10 -2213.2798 -2213.2798 -3389.2266 3389.2266 + 2120 1.8529861e-09 -2213.2798 -2213.2798 -3389.2266 3389.2266 + 2130 9.0476597e-09 -2213.2798 -2213.2798 -3389.2269 3389.2269 + 2140 4.8628947e-08 -2213.2798 -2213.2798 -3389.2284 3389.2284 + 2150 1.9118869e-07 -2213.2799 -2213.2799 -3389.2338 3389.2338 + 2160 9.0698954e-07 -2213.2804 -2213.2804 -3389.2591 3389.2591 + 2170 3.2472598e-06 -2213.2818 -2213.2818 -3389.3194 3389.3194 + 2180 1.1991366e-05 -2213.2869 -2213.2869 -3389.166 3389.166 + 2190 2.7586261e-05 -2213.2982 -2213.2982 -3387.6543 3387.6543 + 2200 6.2851662e-05 -2213.3261 -2213.3261 -3384.1769 3384.1769 + 2210 9.8779149e-07 -2213.3367 -2213.3367 -3382.6029 3382.6029 + 2220 1.365031e-07 -2213.3371 -2213.3371 -3383.3243 3383.3243 + 2230 3.467619e-07 -2213.3373 -2213.3373 -3383.386 3383.386 + 2240 1.3358918e-08 -2213.3373 -2213.3373 -3383.3857 3383.3857 + 2250 1.3714322e-08 -2213.3374 -2213.3374 -3383.4523 3383.4523 + 2259 3.4055536e-08 -2213.3374 -2213.3374 -3383.3914 3383.3914 +Loop time of 0.157412 on 1 procs for 159 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.27981778 -2213.33737349 -2213.33737676 + Force two-norm initial, final = 0.442343 0.00696269 + Force max component initial, final = 0.046303 0.000699804 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 159 159 + +Pair time (%) = 0.141752 (90.0517) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00131774 (0.837127) +Outpt time (%) = 0.00101471 (0.64462) +Other time (%) = 0.0133274 (8.46654) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.2743 Mbytes +Step Temp PotEng pe Press press + 2259 0 -2213.3374 -2213.3374 -3383.3914 3383.3914 + 2260 3.3953162e-16 -2213.3374 -2213.3374 -3383.3914 3383.3914 +Loop time of 0.00220323 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737676 -2213.33737676 -2213.33737676 + Force two-norm initial, final = 0.00696269 0.00696269 + Force max component initial, final = 0.000699804 0.000699804 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00199699 (90.6395) +Neigh time (%) = 0 (0) +Comm time (%) = 1.69277e-05 (0.768315) +Outpt time (%) = 0 (0) +Other time (%) = 0.000189304 (8.59214) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.2743 Mbytes +Step Temp PotEng pe Press press + 2100 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 + 2110 2403.537 -2027.7363 -2027.7363 15389.741 -15389.741 + 2120 2421.8017 -2028.6533 -2028.6533 15055.673 -15055.673 + 2130 2424.769 -2028.5686 -2028.5686 13968.193 -13968.193 + 2140 2391.0061 -2026.073 -2026.073 13616.639 -13616.639 + 2150 2385.3126 -2025.3992 -2025.3992 14433.496 -14433.496 +Loop time of 0.123354 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.96094 Mbytes +Step Temp PotEng pe Press press + 2150 2385.3126 -2025.3992 -2025.3992 14433.496 -14433.496 + 2171 2385.3126 -2213.2996 -2213.2996 12998.792 -12998.792 +Loop time of 0.0450141 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2025.39919699 -2213.29040529 -2213.29958221 + Force two-norm initial, final = 69.4977 0.539455 + Force max component initial, final = 7.17415 0.0621745 + Final line search alpha, max atom move = 0.0625 0.0038859 + Iterations, force evaluations = 21 38 + +Pair time (%) = 0.16432 (365.042) +Neigh time (%) = 0.00334477 (7.4305) +Comm time (%) = 0.000859976 (1.91046) +Outpt time (%) = 0.000341177 (0.757933) +Other time (%) = -0.123852 (-275.141) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14252 ave 14252 max 14252 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14252 +Ave neighs/atom = 27.8904 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.77021 Mbytes +Step Temp PotEng pe Press press + 2150 0 -2213.2798 -2213.2798 -3389.2266 3389.2266 + 2160 1.6900042e-10 -2213.2798 -2213.2798 -3389.2266 3389.2266 + 2170 1.8529943e-09 -2213.2798 -2213.2798 -3389.2266 3389.2266 + 2180 9.0479499e-09 -2213.2798 -2213.2798 -3389.2269 3389.2269 + 2190 4.8636131e-08 -2213.2798 -2213.2798 -3389.2284 3389.2284 + 2200 1.9133236e-07 -2213.2799 -2213.2799 -3389.2338 3389.2338 + 2210 9.096879e-07 -2213.2804 -2213.2804 -3389.2591 3389.2591 + 2220 3.2924147e-06 -2213.2818 -2213.2818 -3389.3196 3389.3196 + 2230 1.223854e-05 -2213.287 -2213.287 -3389.1604 3389.1604 + 2240 2.7402302e-05 -2213.2982 -2213.2982 -3387.6607 3387.6607 + 2250 6.1318691e-05 -2213.3259 -2213.3259 -3384.2345 3384.2345 + 2260 1.4932058e-06 -2213.336 -2213.336 -3383.3259 3383.3259 + 2270 2.5495821e-07 -2213.3362 -2213.3362 -3383.2988 3383.2988 + 2280 7.8366655e-07 -2213.3366 -2213.3366 -3383.3694 3383.3694 + 2290 1.1909087e-06 -2213.3372 -2213.3372 -3383.1559 3383.1559 + 2300 1.5213089e-08 -2213.3373 -2213.3373 -3383.4676 3383.4676 + 2310 1.3040326e-07 -2213.3373 -2213.3373 -3383.4488 3383.4488 + 2317 1.8588558e-09 -2213.3374 -2213.3374 -3383.3954 3383.3954 +Loop time of 0.163386 on 1 procs for 167 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.27981778 -2213.33734965 -2213.33735007 + Force two-norm initial, final = 0.442343 0.00731504 + Force max component initial, final = 0.046303 0.000590631 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 167 167 + +Pair time (%) = 0.148309 (90.7724) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00134015 (0.820235) +Outpt time (%) = 0.00107718 (0.659282) +Other time (%) = 0.0126593 (7.7481) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.77021 Mbytes +Step Temp PotEng pe Press press + 2317 0 -2213.3374 -2213.3374 -3383.3954 3383.3954 + 2318 3.7476585e-16 -2213.3374 -2213.3374 -3383.3954 3383.3954 +Loop time of 0.00207591 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33735007 -2213.33735007 -2213.33735007 + Force two-norm initial, final = 0.00731504 0.00731504 + Force max component initial, final = 0.000590631 0.000590631 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00186396 (89.7898) +Neigh time (%) = 0 (0) +Comm time (%) = 1.69277e-05 (0.815436) +Outpt time (%) = 0 (0) +Other time (%) = 0.000195026 (9.39474) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.77021 Mbytes +Step Temp PotEng pe Press press + 2050 2250.442 -2023.802 -2023.802 12955.324 -12955.324 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2050 2250.442 -2023.802 -2023.802 12955.324 -12955.324 + 2060 2322.3824 -2028.1449 -2028.1449 11959.605 -11959.605 + 2070 2355.1093 -2029.7148 -2029.7148 13402.637 -13402.637 + 2080 2352.859 -2028.8575 -2028.8575 15126.587 -15126.587 + 2090 2335.2325 -2026.8255 -2026.8255 16333.123 -16333.123 + 2100 2385.5796 -2029.0991 -2029.0991 15985.578 -15985.578 +Loop time of 0.123085 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 4.96912 Mbytes +Step Temp PotEng pe Press press + 2100 2385.5796 -2029.0991 -2029.0991 15985.578 -15985.578 + 2122 2385.5796 -2213.292 -2213.292 12997.144 -12997.144 +Loop time of 0.055918 on 1 procs for 22 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2029.09912556 -2213.27505205 -2213.29197462 + Force two-norm initial, final = 69.3124 0.371787 + Force max component initial, final = 5.40145 0.0378451 + Final line search alpha, max atom move = 0.0625 0.00236532 + Iterations, force evaluations = 22 50 + +Pair time (%) = 0.175393 (313.661) +Neigh time (%) = 0.00265193 (4.74254) +Comm time (%) = 0.0008986 (1.607) +Outpt time (%) = 0.000331163 (0.592231) +Other time (%) = -0.123356 (-220.602) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 4.77839 Mbytes +Step Temp PotEng pe Press press + 2100 0 -2213.2721 -2213.2721 -3386.4848 3386.4848 + 2110 1.2619499e-10 -2213.2721 -2213.2721 -3386.4848 3386.4848 + 2120 1.3836801e-09 -2213.2721 -2213.2721 -3386.485 3386.485 + 2130 6.7567723e-09 -2213.2721 -2213.2721 -3386.4858 3386.4858 + 2140 3.633451e-08 -2213.2721 -2213.2721 -3386.49 3386.49 + 2150 1.4311138e-07 -2213.2722 -2213.2722 -3386.5052 3386.5052 + 2160 6.8527463e-07 -2213.2725 -2213.2725 -3386.5807 3386.5807 + 2170 2.5270196e-06 -2213.2736 -2213.2736 -3386.8186 3386.8186 + 2180 1.0582488e-05 -2213.2785 -2213.2785 -3387.4858 3387.4858 + 2190 3.1217564e-05 -2213.2915 -2213.2915 -3386.386 3386.386 + 2200 8.0095033e-05 -2213.3254 -2213.3254 -3385.0193 3385.0193 + 2210 6.3240884e-07 -2213.3358 -2213.3358 -3384.0136 3384.0136 + 2220 2.5669314e-07 -2213.3362 -2213.3362 -3384.251 3384.251 + 2230 1.1665049e-06 -2213.3368 -2213.3368 -3383.9765 3383.9765 + 2240 9.3653305e-09 -2213.3373 -2213.3373 -3383.3043 3383.3043 + 2250 9.534543e-09 -2213.3374 -2213.3374 -3383.2591 3383.2591 + 2260 3.550132e-08 -2213.3374 -2213.3374 -3383.312 3383.312 + 2267 1.7021365e-09 -2213.3374 -2213.3374 -3383.3813 3383.3813 +Loop time of 0.161479 on 1 procs for 167 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.27206669 -2213.33737979 -2213.33738014 + Force two-norm initial, final = 0.38224 0.00605238 + Force max component initial, final = 0.0342368 0.000493678 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 167 167 + +Pair time (%) = 0.148478 (91.9487) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00133395 (0.826084) +Outpt time (%) = 0.00107241 (0.664115) +Other time (%) = 0.0105948 (6.56113) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.77839 Mbytes +Step Temp PotEng pe Press press + 2267 0 -2213.3374 -2213.3374 -3383.3813 3383.3813 + 2268 2.5655389e-16 -2213.3374 -2213.3374 -3383.3813 3383.3813 +Loop time of 0.00207305 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738014 -2213.33738014 -2213.33738014 + Force two-norm initial, final = 0.00605238 0.00605238 + Force max component initial, final = 0.000493678 0.000493678 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.0018611 (89.7757) +Neigh time (%) = 0 (0) +Comm time (%) = 1.57356e-05 (0.759057) +Outpt time (%) = 0 (0) +Other time (%) = 0.000196218 (9.46521) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.77839 Mbytes +Step Temp PotEng pe Press press + 2100 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 + 2110 2415.725 -2027.6055 -2027.6055 15496.569 -15496.569 + 2120 2441.7261 -2027.9894 -2027.9894 15288.321 -15288.321 + 2130 2452.9587 -2027.3177 -2027.3177 14291.578 -14291.578 + 2140 2427.8401 -2024.2163 -2024.2163 13996.297 -13996.297 + 2150 2426.9839 -2022.6895 -2022.6895 14879.153 -14879.153 +Loop time of 0.123032 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.46503 Mbytes +Step Temp PotEng pe Press press + 2150 2426.9839 -2022.6895 -2022.6895 14879.153 -14879.153 + 2174 2426.9839 -2213.2897 -2213.2897 13280.606 -13280.606 +Loop time of 0.0559208 on 1 procs for 24 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2022.68951782 -2213.2795801 -2213.28972971 + Force two-norm initial, final = 69.9986 0.295984 + Force max component initial, final = 7.23922 0.0346455 + Final line search alpha, max atom move = 0.046834 0.00162259 + Iterations, force evaluations = 24 50 + +Pair time (%) = 0.174608 (312.241) +Neigh time (%) = 0.003335 (5.96379) +Comm time (%) = 0.000941277 (1.68323) +Outpt time (%) = 0.000324726 (0.580689) +Other time (%) = -0.123288 (-220.469) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14252 ave 14252 max 14252 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14252 +Ave neighs/atom = 27.8904 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.2743 Mbytes +Step Temp PotEng pe Press press + 2150 0 -2213.2721 -2213.2721 -3386.4848 3386.4848 + 2160 1.2619496e-10 -2213.2721 -2213.2721 -3386.4848 3386.4848 + 2170 1.3836764e-09 -2213.2721 -2213.2721 -3386.485 3386.485 + 2180 6.7566411e-09 -2213.2721 -2213.2721 -3386.4858 3386.4858 + 2190 3.6331265e-08 -2213.2721 -2213.2721 -3386.49 3386.49 + 2200 1.4304678e-07 -2213.2722 -2213.2722 -3386.5052 3386.5052 + 2210 6.8408453e-07 -2213.2725 -2213.2725 -3386.5806 3386.5806 + 2220 2.5085262e-06 -2213.2736 -2213.2736 -3386.818 3386.818 + 2230 1.0434866e-05 -2213.2785 -2213.2785 -3387.4836 3387.4836 + 2240 3.0748378e-05 -2213.2914 -2213.2914 -3386.4006 3386.4006 + 2250 8.016467e-05 -2213.3251 -2213.3251 -3385.0227 3385.0227 + 2260 4.7134156e-07 -2213.3363 -2213.3363 -3384.162 3384.162 + 2270 3.6310345e-08 -2213.337 -2213.337 -3383.3793 3383.3793 + 2280 2.0526498e-08 -2213.3371 -2213.3371 -3383.9189 3383.9189 + 2290 1.6362991e-07 -2213.3372 -2213.3372 -3383.5548 3383.5548 + 2300 3.245315e-07 -2213.3374 -2213.3374 -3383.2409 3383.2409 + 2307 3.4301155e-08 -2213.3374 -2213.3374 -3383.3637 3383.3637 +Loop time of 0.152831 on 1 procs for 157 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.27206669 -2213.33737956 -2213.3373831 + Force two-norm initial, final = 0.38224 0.0045992 + Force max component initial, final = 0.0342368 0.000452207 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 157 157 + +Pair time (%) = 0.139705 (91.4118) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00127816 (0.836325) +Outpt time (%) = 0.00100088 (0.654895) +Other time (%) = 0.0108464 (7.09698) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.2743 Mbytes +Step Temp PotEng pe Press press + 2307 0 -2213.3374 -2213.3374 -3383.3637 3383.3637 + 2308 1.4814652e-16 -2213.3374 -2213.3374 -3383.3637 3383.3637 +Loop time of 0.00214601 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.3373831 -2213.3373831 -2213.3373831 + Force two-norm initial, final = 0.0045992 0.0045992 + Force max component initial, final = 0.000452207 0.000452207 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00186992 (87.1348) +Neigh time (%) = 0 (0) +Comm time (%) = 1.62125e-05 (0.755472) +Outpt time (%) = 0 (0) +Other time (%) = 0.000259876 (12.1098) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.2743 Mbytes +Step Temp PotEng pe Press press + 2150 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 + 2160 2419.1811 -2027.5633 -2027.5633 15527.748 -15527.748 + 2170 2445.4404 -2027.8103 -2027.8103 15339.259 -15339.259 + 2180 2455.8862 -2027.0763 -2027.0763 14332.049 -14332.049 + 2190 2429.0256 -2024.0014 -2024.0014 14002.211 -14002.211 + 2200 2424.4775 -2022.5147 -2022.5147 14844.243 -14844.243 +Loop time of 0.124577 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.96094 Mbytes +Step Temp PotEng pe Press press + 2200 2424.4775 -2022.5147 -2022.5147 14844.243 -14844.243 + 2222 2424.4775 -2213.2777 -2213.2777 13268.4 -13268.4 +Loop time of 0.0476351 on 1 procs for 22 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2022.51465738 -2213.2608462 -2213.27772946 + Force two-norm initial, final = 69.9953 0.513608 + Force max component initial, final = 7.23974 0.122736 + Final line search alpha, max atom move = 0.113866 0.0139755 + Iterations, force evaluations = 22 40 + +Pair time (%) = 0.167874 (352.417) +Neigh time (%) = 0.0034039 (7.14579) +Comm time (%) = 0.000884771 (1.85739) +Outpt time (%) = 0.000347853 (0.730245) +Other time (%) = -0.124876 (-262.15) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14252 ave 14252 max 14252 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14252 +Ave neighs/atom = 27.8904 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.77021 Mbytes +Step Temp PotEng pe Press press + 2200 0 -2213.2721 -2213.2721 -3386.4848 3386.4848 + 2210 1.2619507e-10 -2213.2721 -2213.2721 -3386.4848 3386.4848 + 2220 1.3836923e-09 -2213.2721 -2213.2721 -3386.485 3386.485 + 2230 6.7572086e-09 -2213.2721 -2213.2721 -3386.4858 3386.4858 + 2240 3.6345317e-08 -2213.2721 -2213.2721 -3386.49 3386.49 + 2250 1.4332831e-07 -2213.2722 -2213.2722 -3386.5052 3386.5052 + 2260 6.8942227e-07 -2213.2725 -2213.2725 -3386.5809 3386.5809 + 2270 2.6017718e-06 -2213.2736 -2213.2736 -3386.821 3386.821 + 2280 1.1583648e-05 -2213.2787 -2213.2787 -3387.4955 3387.4955 + 2290 3.1499479e-05 -2213.292 -2213.292 -3386.3363 3386.3363 + 2300 7.6053655e-05 -2213.3252 -2213.3252 -3385.0828 3385.0828 + 2310 4.7476421e-07 -2213.336 -2213.336 -3384.575 3384.575 + 2320 2.2061915e-07 -2213.3363 -2213.3363 -3384.2112 3384.2112 + 2330 9.0951621e-07 -2213.3368 -2213.3368 -3384.0431 3384.0431 + 2340 9.0402557e-07 -2213.3373 -2213.3373 -3383.2363 3383.2363 + 2350 1.0006929e-08 -2213.3373 -2213.3373 -3383.1938 3383.1938 + 2357 3.996193e-08 -2213.3374 -2213.3374 -3383.2477 3383.2477 +Loop time of 0.154386 on 1 procs for 157 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.27206669 -2213.33735416 -2213.33735854 + Force two-norm initial, final = 0.38224 0.00931639 + Force max component initial, final = 0.0342368 0.000762579 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 157 157 + +Pair time (%) = 0.139967 (90.6602) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0012579 (0.814773) +Outpt time (%) = 0.00101399 (0.656791) +Other time (%) = 0.0121474 (7.86822) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.77021 Mbytes +Step Temp PotEng pe Press press + 2357 0 -2213.3374 -2213.3374 -3383.2477 3383.2477 + 2358 6.0788519e-16 -2213.3374 -2213.3374 -3383.2477 3383.2477 +Loop time of 0.00209785 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33735854 -2213.33735854 -2213.33735854 + Force two-norm initial, final = 0.00931639 0.00931639 + Force max component initial, final = 0.000762579 0.000762579 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00188303 (89.7602) +Neigh time (%) = 0 (0) +Comm time (%) = 1.5974e-05 (0.76145) +Outpt time (%) = 0 (0) +Other time (%) = 0.000198841 (9.47835) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.77021 Mbytes +Step Temp PotEng pe Press press + 2100 2385.5796 -2029.0991 -2029.0991 15985.578 -15985.578 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2100 2385.5796 -2029.0991 -2029.0991 15985.578 -15985.578 + 2110 2415.543 -2029.9876 -2029.9876 15159.682 -15159.682 + 2120 2421.7824 -2029.4071 -2029.4071 16222.761 -16222.761 + 2130 2481.4588 -2032.4802 -2032.4802 16828.036 -16828.036 + 2140 2431.5469 -2028.4818 -2028.4818 15648.744 -15648.744 + 2150 2414.5106 -2026.7926 -2026.7926 15510.61 -15510.61 +Loop time of 0.122815 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 4.96912 Mbytes +Step Temp PotEng pe Press press + 2150 2414.5106 -2026.7926 -2026.7926 15510.61 -15510.61 + 2169 2414.5106 -2213.2067 -2213.2067 13190.116 -13190.116 +Loop time of 0.0418558 on 1 procs for 19 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2026.79256051 -2213.18635199 -2213.20674529 + Force two-norm initial, final = 72.2024 0.789627 + Force max component initial, final = 7.44818 0.123951 + Final line search alpha, max atom move = 0.0503306 0.00623852 + Iterations, force evaluations = 19 34 + +Pair time (%) = 0.160631 (383.772) +Neigh time (%) = 0.00333023 (7.95644) +Comm time (%) = 0.000808716 (1.93215) +Outpt time (%) = 0.000338793 (0.809428) +Other time (%) = -0.123253 (-294.47) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 4.77839 Mbytes +Step Temp PotEng pe Press press + 2150 0 -2213.292 -2213.292 -3387.1767 3387.1767 + 2160 1.193873e-10 -2213.292 -2213.292 -3387.1767 3387.1767 + 2170 1.3090177e-09 -2213.292 -2213.292 -3387.1767 3387.1767 + 2180 6.3917469e-09 -2213.292 -2213.292 -3387.1767 3387.1767 + 2190 3.4359311e-08 -2213.292 -2213.292 -3387.177 3387.177 + 2200 1.351457e-07 -2213.2921 -2213.2921 -3387.178 3387.178 + 2210 6.4302944e-07 -2213.2924 -2213.2924 -3387.1824 3387.1824 + 2220 2.3271548e-06 -2213.2934 -2213.2934 -3387.1905 3387.1905 + 2230 9.6361953e-06 -2213.2976 -2213.2976 -3387.1423 3387.1423 + 2240 2.8026584e-05 -2213.3086 -2213.3086 -3386.7383 3386.7383 + 2250 4.3576243e-05 -2213.3288 -2213.3288 -3384.1518 3384.1518 + 2260 1.3053338e-06 -2213.3369 -2213.3369 -3383.4383 3383.4383 + 2270 7.0519677e-07 -2213.3372 -2213.3372 -3383.3322 3383.3322 + 2280 6.1322853e-07 -2213.3373 -2213.3373 -3383.3735 3383.3735 + 2290 8.7775352e-08 -2213.3374 -2213.3374 -3383.4115 3383.4115 + 2300 7.9736205e-08 -2213.3374 -2213.3374 -3383.4676 3383.4676 + 2310 2.1113344e-08 -2213.3374 -2213.3374 -3383.4266 3383.4266 + 2320 3.4838722e-08 -2213.3374 -2213.3374 -3383.3293 3383.3293 + 2330 2.8743339e-10 -2213.3374 -2213.3374 -3383.3823 3383.3823 + 2334 1.0745856e-09 -2213.3374 -2213.3374 -3383.3886 3383.3886 +Loop time of 0.178536 on 1 procs for 184 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29197462 -2213.33738706 -2213.33738717 + Force two-norm initial, final = 0.371787 0.00309473 + Force max component initial, final = 0.0378451 0.000268857 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 184 184 + +Pair time (%) = 0.16358 (91.6231) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00146556 (0.820875) +Outpt time (%) = 0.0012064 (0.675716) +Other time (%) = 0.0122838 (6.88029) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.77839 Mbytes +Step Temp PotEng pe Press press + 2334 0 -2213.3374 -2213.3374 -3383.3886 3383.3886 + 2340 2.4147529e-15 -2213.3374 -2213.3374 -3383.3886 3383.3886 + 2350 3.7139676e-14 -2213.3374 -2213.3374 -3383.3886 3383.3886 + 2360 2.4088391e-13 -2213.3374 -2213.3374 -3383.3886 3383.3886 + 2370 1.187456e-12 -2213.3374 -2213.3374 -3383.3886 3383.3886 + 2380 5.4103512e-12 -2213.3374 -2213.3374 -3383.3886 3383.3886 + 2390 2.2619479e-11 -2213.3374 -2213.3374 -3383.3888 3383.3888 + 2400 8.5835805e-11 -2213.3374 -2213.3374 -3383.3897 3383.3897 + 2410 2.3182362e-10 -2213.3374 -2213.3374 -3383.3924 3383.3924 + 2420 4.8730869e-10 -2213.3374 -2213.3374 -3383.3961 3383.3961 + 2430 1.3635113e-09 -2213.3374 -2213.3374 -3383.394 3383.394 + 2440 1.2786287e-09 -2213.3374 -2213.3374 -3383.3994 3383.3994 + 2450 1.5957364e-11 -2213.3374 -2213.3374 -3383.3937 3383.3937 + 2460 4.6272191e-11 -2213.3374 -2213.3374 -3383.3938 3383.3938 + 2470 3.4563308e-12 -2213.3374 -2213.3374 -3383.3943 3383.3943 + 2480 1.1588634e-12 -2213.3374 -2213.3374 -3383.3956 3383.3956 + 2490 1.5332069e-12 -2213.3374 -2213.3374 -3383.395 3383.395 + 2500 2.5791982e-13 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 2510 1.3364047e-13 -2213.3374 -2213.3374 -3383.3943 3383.3943 + 2520 3.7122387e-15 -2213.3374 -2213.3374 -3383.3945 3383.3945 + 2530 2.132613e-14 -2213.3374 -2213.3374 -3383.3947 3383.3947 + 2534 6.4389546e-14 -2213.3374 -2213.3374 -3383.3946 3383.3946 +Loop time of 0.193662 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2213.33738717 -2213.3373891 -2213.3373891 + Force two-norm initial, final = 0.00309473 1.34842e-05 + Force max component initial, final = 0.000268857 1.05826e-06 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.176456 (91.1155) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00161624 (0.834568) +Outpt time (%) = 0.0014112 (0.728692) +Other time (%) = 0.0141785 (7.32127) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.77839 Mbytes +Step Temp PotEng pe Press press + 2150 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 + 2160 2406.0886 -2027.7051 -2027.7051 15412.767 -15412.767 + 2170 2424.7323 -2028.5202 -2028.5202 15094.69 -15094.69 + 2180 2427.7141 -2028.3777 -2028.3777 14005.213 -14005.213 + 2190 2393.665 -2025.8654 -2025.8654 13639.53 -13639.53 + 2200 2386.5617 -2025.1573 -2025.1573 14442.222 -14442.222 +Loop time of 0.123246 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.46503 Mbytes +Step Temp PotEng pe Press press + 2200 2386.5617 -2025.1573 -2025.1573 14442.222 -14442.222 + 2221 2386.5617 -2213.2835 -2213.2835 13006.523 -13006.523 +Loop time of 0.0455198 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2025.15730522 -2213.27129763 -2213.28349281 + Force two-norm initial, final = 69.5257 0.47391 + Force max component initial, final = 7.1783 0.0556212 + Final line search alpha, max atom move = 0.0591738 0.00329132 + Iterations, force evaluations = 21 38 + +Pair time (%) = 0.339175 (745.114) +Neigh time (%) = 0.00335741 (7.37571) +Comm time (%) = 0.00245118 (5.38487) +Outpt time (%) = 0.00174332 (3.8298) +Other time (%) = -0.301207 (-661.705) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14252 ave 14252 max 14252 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14252 +Ave neighs/atom = 27.8904 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.2743 Mbytes +Step Temp PotEng pe Press press + 2200 0 -2213.292 -2213.292 -3387.1767 3387.1767 + 2210 1.1938735e-10 -2213.292 -2213.292 -3387.1767 3387.1767 + 2220 1.3090257e-09 -2213.292 -2213.292 -3387.1767 3387.1767 + 2230 6.3920316e-09 -2213.292 -2213.292 -3387.1767 3387.1767 + 2240 3.4366346e-08 -2213.292 -2213.292 -3387.177 3387.177 + 2250 1.3528539e-07 -2213.2921 -2213.2921 -3387.178 3387.178 + 2260 6.4556953e-07 -2213.2924 -2213.2924 -3387.1824 3387.1824 + 2270 2.3637076e-06 -2213.2934 -2213.2934 -3387.1905 3387.1905 + 2280 9.5120778e-06 -2213.2976 -2213.2976 -3387.1416 3387.1416 + 2290 2.5539196e-05 -2213.308 -2213.308 -3386.7792 3386.7792 + 2300 4.7809405e-05 -2213.3289 -2213.3289 -3384.1922 3384.1922 + 2310 9.6971897e-07 -2213.3368 -2213.3368 -3383.4733 3383.4733 + 2320 2.404899e-07 -2213.3371 -2213.3371 -3383.3974 3383.3974 + 2330 4.3350157e-07 -2213.3373 -2213.3373 -3383.3434 3383.3434 + 2340 6.912832e-08 -2213.3373 -2213.3373 -3383.4095 3383.4095 + 2350 1.9980596e-08 -2213.3373 -2213.3373 -3383.3783 3383.3783 + 2360 7.4493782e-08 -2213.3374 -2213.3374 -3383.4059 3383.4059 + 2363 8.6849589e-08 -2213.3374 -2213.3374 -3383.3753 3383.3753 +Loop time of 0.158803 on 1 procs for 163 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29197462 -2213.33737003 -2213.33737391 + Force two-norm initial, final = 0.371787 0.00660875 + Force max component initial, final = 0.0378451 0.000564764 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 163 163 + +Pair time (%) = 0.145029 (91.3264) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00130749 (0.823339) +Outpt time (%) = 0.00108767 (0.684915) +Other time (%) = 0.0113788 (7.16533) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.2743 Mbytes +Step Temp PotEng pe Press press + 2363 0 -2213.3374 -2213.3374 -3383.3753 3383.3753 + 2364 3.0588986e-16 -2213.3374 -2213.3374 -3383.3753 3383.3753 +Loop time of 0.00207591 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737391 -2213.33737391 -2213.33737391 + Force two-norm initial, final = 0.00660875 0.00660875 + Force max component initial, final = 0.000564764 0.000564764 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185561 (89.3878) +Neigh time (%) = 0 (0) +Comm time (%) = 1.4782e-05 (0.712071) +Outpt time (%) = 0 (0) +Other time (%) = 0.000205517 (9.90008) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.2743 Mbytes +Step Temp PotEng pe Press press + 2200 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 + 2210 2402.6055 -2027.7451 -2027.7451 15381.779 -15381.779 + 2220 2419.8995 -2028.7057 -2028.7057 15034.948 -15034.948 + 2230 2421.7035 -2028.6858 -2028.6858 13934.06 -13934.06 + 2240 2386.614 -2026.2708 -2026.2708 13570.06 -13570.06 + 2250 2379.6904 -2025.7081 -2025.7081 14372.392 -14372.392 +Loop time of 0.123255 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.96094 Mbytes +Step Temp PotEng pe Press press + 2250 2379.6904 -2025.7081 -2025.7081 14372.392 -14372.392 + 2270 2379.6904 -2213.2812 -2213.2812 12953.163 -12953.163 +Loop time of 0.0414691 on 1 procs for 20 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2025.7080663 -2213.26179643 -2213.2811526 + Force two-norm initial, final = 69.4345 0.813462 + Force max component initial, final = 7.16608 0.104009 + Final line search alpha, max atom move = 0.0337869 0.00351414 + Iterations, force evaluations = 20 34 + +Pair time (%) = 0.160645 (387.384) +Neigh time (%) = 0.00334024 (8.05478) +Comm time (%) = 0.000812531 (1.95936) +Outpt time (%) = 0.000329971 (0.795704) +Other time (%) = -0.123658 (-298.194) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14252 ave 14252 max 14252 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14252 +Ave neighs/atom = 27.8904 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.77021 Mbytes +Step Temp PotEng pe Press press + 2250 0 -2213.292 -2213.292 -3387.1767 3387.1767 + 2260 1.1938743e-10 -2213.292 -2213.292 -3387.1767 3387.1767 + 2270 1.309038e-09 -2213.292 -2213.292 -3387.1767 3387.1767 + 2280 6.3924685e-09 -2213.292 -2213.292 -3387.1767 3387.1767 + 2290 3.4377186e-08 -2213.292 -2213.292 -3387.177 3387.177 + 2300 1.3550425e-07 -2213.2921 -2213.2921 -3387.178 3387.178 + 2310 6.498651e-07 -2213.2924 -2213.2924 -3387.1824 3387.1824 + 2320 2.4507199e-06 -2213.2934 -2213.2934 -3387.1905 3387.1905 + 2330 1.127818e-05 -2213.2978 -2213.2978 -3387.1366 3387.1366 + 2340 2.6670445e-05 -2213.3087 -2213.3087 -3386.7338 3386.7338 + 2350 3.9925282e-05 -2213.3285 -2213.3285 -3384.1544 3384.1544 + 2360 1.3032933e-06 -2213.335 -2213.335 -3383.8153 3383.8153 + 2370 4.7764585e-07 -2213.3354 -2213.3354 -3383.6718 3383.6718 + 2380 1.8523149e-06 -2213.3363 -2213.3363 -3383.4643 3383.4643 + 2390 5.747515e-08 -2213.337 -2213.337 -3383.4175 3383.4175 + 2400 2.1888728e-08 -2213.337 -2213.337 -3383.4316 3383.4316 + 2410 2.1059964e-07 -2213.3371 -2213.3371 -3383.4081 3383.4081 + 2420 4.1496635e-07 -2213.3373 -2213.3373 -3383.4214 3383.4214 + 2430 9.5764019e-10 -2213.3374 -2213.3374 -3383.4055 3383.4055 +Loop time of 0.175576 on 1 procs for 180 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29197462 -2213.3373798 -2213.33738 + Force two-norm initial, final = 0.371787 0.00564333 + Force max component initial, final = 0.0378451 0.000598917 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 180 180 + +Pair time (%) = 0.160074 (91.1705) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00145268 (0.827382) +Outpt time (%) = 0.00113511 (0.646507) +Other time (%) = 0.0129147 (7.3556) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.77021 Mbytes +Step Temp PotEng pe Press press + 2430 0 -2213.3374 -2213.3374 -3383.4055 3383.4055 + 2431 2.2304726e-16 -2213.3374 -2213.3374 -3383.4055 3383.4055 +Loop time of 0.00207591 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738 -2213.33738 -2213.33738 + Force two-norm initial, final = 0.00564333 0.00564333 + Force max component initial, final = 0.000598917 0.000598917 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00186396 (89.7898) +Neigh time (%) = 0 (0) +Comm time (%) = 1.66893e-05 (0.803951) +Outpt time (%) = 0 (0) +Other time (%) = 0.000195265 (9.40622) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.77021 Mbytes +Step Temp PotEng pe Press press + 2150 2414.5106 -2026.7926 -2026.7926 15510.61 -15510.61 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2150 2414.5106 -2026.7926 -2026.7926 15510.61 -15510.61 + 2160 2469.9548 -2030.3666 -2030.3666 15720.021 -15720.021 + 2170 2453.1471 -2029.2491 -2029.2491 16693.736 -16693.736 + 2180 2410.8238 -2026.5217 -2026.5217 15741.647 -15741.647 + 2190 2405.4164 -2026.2365 -2026.2365 15347.817 -15347.817 + 2200 2426.2043 -2027.6936 -2027.6936 15565.043 -15565.043 +Loop time of 0.122801 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 4.96912 Mbytes +Step Temp PotEng pe Press press + 2200 2426.2043 -2027.6936 -2027.6936 15565.043 -15565.043 + 2220 2426.2043 -2213.2824 -2213.2824 13273.512 -13273.512 +Loop time of 0.0499771 on 1 procs for 20 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2027.69361648 -2213.27182932 -2213.28238469 + Force two-norm initial, final = 68.8758 0.434228 + Force max component initial, final = 6.14527 0.0418507 + Final line search alpha, max atom move = 0.0625 0.00261567 + Iterations, force evaluations = 20 43 + +Pair time (%) = 0.168593 (337.34) +Neigh time (%) = 0.00332212 (6.6473) +Comm time (%) = 0.000883341 (1.76749) +Outpt time (%) = 0.000329733 (0.659768) +Other time (%) = -0.123151 (-246.415) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 4.77839 Mbytes +Step Temp PotEng pe Press press + 2200 0 -2213.2067 -2213.2067 -3392.9048 3392.9048 + 2210 5.3853544e-10 -2213.2067 -2213.2067 -3392.9048 3392.9048 + 2220 5.9047214e-09 -2213.2067 -2213.2067 -3392.905 3392.905 + 2230 2.8831095e-08 -2213.2068 -2213.2068 -3392.9061 3392.9061 + 2240 1.5496231e-07 -2213.2068 -2213.2068 -3392.9117 3392.9117 + 2250 6.0913993e-07 -2213.2071 -2213.2071 -3392.9319 3392.9319 + 2260 2.8896317e-06 -2213.2085 -2213.2085 -3393.0318 3393.0318 + 2270 1.0272151e-05 -2213.2131 -2213.2131 -3393.343 3393.343 + 2280 3.5787966e-05 -2213.2288 -2213.2288 -3394.1287 3394.1287 + 2290 5.6994771e-05 -2213.2512 -2213.2512 -3392.9159 3392.9159 + 2300 0.00013660745 -2213.3123 -2213.3123 -3385.3007 3385.3007 + 2310 1.1824437e-06 -2213.336 -2213.336 -3382.8605 3382.8605 + 2320 2.5781388e-07 -2213.3369 -2213.3369 -3383.2597 3383.2597 + 2330 3.8384399e-07 -2213.337 -2213.337 -3383.291 3383.291 + 2340 9.8641249e-07 -2213.3373 -2213.3373 -3383.1884 3383.1884 + 2350 2.7104011e-08 -2213.3374 -2213.3374 -3383.5201 3383.5201 + 2360 4.5355602e-09 -2213.3374 -2213.3374 -3383.3896 3383.3896 + 2370 8.5959099e-09 -2213.3374 -2213.3374 -3383.4643 3383.4643 + 2378 2.1963518e-08 -2213.3374 -2213.3374 -3383.378 3383.378 +Loop time of 0.172819 on 1 procs for 178 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.20674529 -2213.3373789 -2213.3373807 + Force two-norm initial, final = 0.789627 0.00754666 + Force max component initial, final = 0.123951 0.000719881 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 178 178 + +Pair time (%) = 0.15847 (91.6972) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00141191 (0.816991) +Outpt time (%) = 0.0011487 (0.664685) +Other time (%) = 0.0117881 (6.82109) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.77839 Mbytes +Step Temp PotEng pe Press press + 2378 0 -2213.3374 -2213.3374 -3383.378 3383.378 + 2380 1.5954942e-15 -2213.3374 -2213.3374 -3383.378 3383.378 + 2390 8.3713535e-14 -2213.3374 -2213.3374 -3383.378 3383.378 + 2400 7.8503919e-13 -2213.3374 -2213.3374 -3383.378 3383.378 + 2410 3.6263604e-12 -2213.3374 -2213.3374 -3383.378 3383.378 + 2420 1.9254519e-11 -2213.3374 -2213.3374 -3383.3782 3383.3782 + 2430 7.3535035e-11 -2213.3374 -2213.3374 -3383.3788 3383.3788 + 2440 3.3312219e-10 -2213.3374 -2213.3374 -3383.3818 3383.3818 + 2450 9.5996075e-10 -2213.3374 -2213.3374 -3383.3911 3383.3911 + 2460 1.640382e-09 -2213.3374 -2213.3374 -3383.416 3383.416 + 2470 4.1521106e-09 -2213.3374 -2213.3374 -3383.3949 3383.3949 + 2480 7.3099268e-09 -2213.3374 -2213.3374 -3383.3737 3383.3737 + 2490 1.4225641e-09 -2213.3374 -2213.3374 -3383.3738 3383.3738 + 2500 1.192537e-08 -2213.3374 -2213.3374 -3383.3455 3383.3455 + 2510 1.1724264e-10 -2213.3374 -2213.3374 -3383.401 3383.401 + 2520 1.1339096e-11 -2213.3374 -2213.3374 -3383.3917 3383.3917 + 2530 3.7502241e-12 -2213.3374 -2213.3374 -3383.3968 3383.3968 + 2540 6.5879011e-11 -2213.3374 -2213.3374 -3383.3947 3383.3947 + 2550 6.3162747e-14 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 2560 5.4902525e-13 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 2570 1.9907131e-12 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 2578 8.0855462e-13 -2213.3374 -2213.3374 -3383.3946 3383.3946 +Loop time of 0.198219 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2213.3373807 -2213.3373891 -2213.3373891 + Force two-norm initial, final = 0.00754666 0.000170343 + Force max component initial, final = 0.000719881 1.28215e-05 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.177286 (89.4395) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00163484 (0.824763) +Outpt time (%) = 0.00142908 (0.720961) +Other time (%) = 0.017869 (9.01478) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.77839 Mbytes +Step Temp PotEng pe Press press + 2200 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 + 2210 2398.5459 -2027.7917 -2027.7917 15345.681 -15345.681 + 2220 2414.2047 -2028.9222 -2028.9222 14964.857 -14964.857 + 2230 2414.5078 -2029.0488 -2029.0488 13849.296 -13849.296 + 2240 2378.0122 -2026.7552 -2026.7552 13485.014 -13485.014 + 2250 2371.0505 -2026.3744 -2026.3744 14284.098 -14284.098 +Loop time of 0.123185 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.46503 Mbytes +Step Temp PotEng pe Press press + 2250 2371.0505 -2026.3744 -2026.3744 14284.098 -14284.098 + 2270 2371.0505 -2213.2704 -2213.2704 12889.926 -12889.926 +Loop time of 0.0414369 on 1 procs for 20 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2026.37440948 -2213.25531616 -2213.27039945 + Force two-norm initial, final = 69.3215 0.663706 + Force max component initial, final = 7.15098 0.0613998 + Final line search alpha, max atom move = 0.125 0.00767497 + Iterations, force evaluations = 20 34 + +Pair time (%) = 0.335953 (810.757) +Neigh time (%) = 0.00332689 (8.02881) +Comm time (%) = 0.00243974 (5.88784) +Outpt time (%) = 0.00176907 (4.2693) +Other time (%) = -0.302051 (-728.943) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14252 ave 14252 max 14252 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14252 +Ave neighs/atom = 27.8904 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.2743 Mbytes +Step Temp PotEng pe Press press + 2250 0 -2213.2067 -2213.2067 -3392.9048 3392.9048 + 2260 5.3853586e-10 -2213.2067 -2213.2067 -3392.9048 3392.9048 + 2270 5.9047863e-09 -2213.2067 -2213.2067 -3392.905 3392.905 + 2280 2.8833412e-08 -2213.2068 -2213.2068 -3392.9061 3392.9061 + 2290 1.5501967e-07 -2213.2068 -2213.2068 -3392.9117 3392.9117 + 2300 6.1028681e-07 -2213.2071 -2213.2071 -3392.9319 3392.9319 + 2310 2.9111672e-06 -2213.2085 -2213.2085 -3393.032 3393.032 + 2320 1.0634859e-05 -2213.2131 -2213.2131 -3393.3468 3393.3468 + 2330 3.9144757e-05 -2213.2294 -2213.2294 -3394.1405 3394.1405 + 2340 5.5288309e-05 -2213.2515 -2213.2515 -3392.8779 3392.8779 + 2350 0.00012645199 -2213.311 -2213.311 -3385.2935 3385.2935 + 2360 1.556525e-06 -2213.3357 -2213.3357 -3382.6571 3382.6571 + 2370 3.3179027e-07 -2213.3367 -2213.3367 -3383.1791 3383.1791 + 2380 4.6668485e-07 -2213.337 -2213.337 -3383.3196 3383.3196 + 2390 5.0391302e-08 -2213.3372 -2213.3372 -3383.3706 3383.3706 + 2400 1.0127341e-08 -2213.3372 -2213.3372 -3383.3783 3383.3783 + 2410 8.4554488e-08 -2213.3373 -2213.3373 -3383.388 3383.388 + 2414 1.0298298e-07 -2213.3373 -2213.3373 -3383.3908 3383.3908 +Loop time of 0.160107 on 1 procs for 164 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.20674529 -2213.33732327 -2213.33733081 + Force two-norm initial, final = 0.789627 0.00929005 + Force max component initial, final = 0.123951 0.000979788 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 164 164 + +Pair time (%) = 0.146137 (91.2742) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0013144 (0.820951) +Outpt time (%) = 0.00107384 (0.670699) +Other time (%) = 0.0115824 (7.23414) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.2743 Mbytes +Step Temp PotEng pe Press press + 2414 0 -2213.3373 -2213.3373 -3383.3908 3383.3908 + 2415 6.0445296e-16 -2213.3373 -2213.3373 -3383.3908 3383.3908 +Loop time of 0.00207496 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33733081 -2213.33733081 -2213.33733081 + Force two-norm initial, final = 0.00929005 0.00929005 + Force max component initial, final = 0.000979788 0.000979788 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.001858 (89.5438) +Neigh time (%) = 0 (0) +Comm time (%) = 1.52588e-05 (0.735379) +Outpt time (%) = 0 (0) +Other time (%) = 0.000201702 (9.72079) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.2743 Mbytes +Step Temp PotEng pe Press press + 2250 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 + 2260 2399.0137 -2027.7863 -2027.7863 15349.845 -15349.845 + 2270 2414.8514 -2028.8973 -2028.8973 14972.859 -14972.859 + 2280 2415.3074 -2029.0075 -2029.0075 13858.776 -13858.776 + 2290 2378.9342 -2026.7012 -2026.7012 13494.097 -13494.097 + 2300 2371.9253 -2026.302 -2026.302 14292.923 -14292.923 +Loop time of 0.123159 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.96094 Mbytes +Step Temp PotEng pe Press press + 2300 2371.9253 -2026.302 -2026.302 14292.923 -14292.923 + 2320 2371.9253 -2213.2888 -2213.2888 12895.527 -12895.527 +Loop time of 0.041436 on 1 procs for 20 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2026.30197347 -2213.26979965 -2213.2888478 + Force two-norm initial, final = 69.3333 0.438112 + Force max component initial, final = 7.15258 0.0498683 + Final line search alpha, max atom move = 0.0625 0.00311677 + Iterations, force evaluations = 20 34 + +Pair time (%) = 0.160496 (387.336) +Neigh time (%) = 0.00334501 (8.07273) +Comm time (%) = 0.000819206 (1.97704) +Outpt time (%) = 0.000339746 (0.819932) +Other time (%) = -0.123564 (-298.205) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14252 ave 14252 max 14252 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14252 +Ave neighs/atom = 27.8904 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.77021 Mbytes +Step Temp PotEng pe Press press + 2300 0 -2213.2067 -2213.2067 -3392.9048 3392.9048 + 2310 5.3853547e-10 -2213.2067 -2213.2067 -3392.9048 3392.9048 + 2320 5.9047261e-09 -2213.2067 -2213.2067 -3392.905 3392.905 + 2330 2.8831263e-08 -2213.2068 -2213.2068 -3392.9061 3392.9061 + 2340 1.5496646e-07 -2213.2068 -2213.2068 -3392.9117 3392.9117 + 2350 6.0922221e-07 -2213.2071 -2213.2071 -3392.9319 3392.9319 + 2360 2.8911097e-06 -2213.2085 -2213.2085 -3393.0318 3393.0318 + 2370 1.0292526e-05 -2213.2131 -2213.2131 -3393.3433 3393.3433 + 2380 3.5764371e-05 -2213.2288 -2213.2288 -3394.1291 3394.1291 + 2390 5.7564588e-05 -2213.2512 -2213.2512 -3392.9205 3392.9205 + 2400 0.00014614202 -2213.3137 -2213.3137 -3385.2698 3385.2698 + 2410 1.2376993e-06 -2213.3359 -2213.3359 -3382.8351 3382.8351 + 2420 1.8603875e-07 -2213.3367 -2213.3367 -3383.1862 3383.1862 + 2430 4.620807e-07 -2213.3369 -2213.3369 -3383.3414 3383.3414 + 2440 5.6491736e-08 -2213.3372 -2213.3372 -3383.5193 3383.5193 + 2450 1.6781914e-08 -2213.3373 -2213.3373 -3383.3626 3383.3626 + 2460 8.1836349e-08 -2213.3373 -2213.3373 -3383.3956 3383.3956 + 2470 5.2935375e-11 -2213.3373 -2213.3373 -3383.4214 3383.4214 + 2478 4.9277571e-09 -2213.3373 -2213.3373 -3383.4072 3383.4072 +Loop time of 0.173741 on 1 procs for 178 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.20674529 -2213.3373266 -2213.33732728 + Force two-norm initial, final = 0.789627 0.00961353 + Force max component initial, final = 0.123951 0.000815805 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 178 178 + +Pair time (%) = 0.15853 (91.2449) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00143623 (0.826653) +Outpt time (%) = 0.00115156 (0.662804) +Other time (%) = 0.0126233 (7.2656) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.77021 Mbytes +Step Temp PotEng pe Press press + 2478 0 -2213.3373 -2213.3373 -3383.4072 3383.4072 + 2479 6.472794e-16 -2213.3373 -2213.3373 -3383.4072 3383.4072 +Loop time of 0.00208998 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33732728 -2213.33732728 -2213.33732728 + Force two-norm initial, final = 0.00961353 0.00961353 + Force max component initial, final = 0.000815805 0.000815805 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00187588 (89.7559) +Neigh time (%) = 0 (0) +Comm time (%) = 1.50204e-05 (0.718686) +Outpt time (%) = 0 (0) +Other time (%) = 0.00019908 (9.52544) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.77021 Mbytes +Step Temp PotEng pe Press press + 2200 2426.2043 -2027.6936 -2027.6936 15565.043 -15565.043 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2200 2426.2043 -2027.6936 -2027.6936 15565.043 -15565.043 + 2210 2383.5106 -2024.913 -2024.913 16138.946 -16138.946 + 2220 2487.6559 -2031.8428 -2031.8428 15557.978 -15557.978 + 2230 2524.6053 -2034.4462 -2034.4462 14923.436 -14923.436 + 2240 2392.1903 -2026.0177 -2026.0177 15400.062 -15400.062 + 2250 2403.5718 -2027.1142 -2027.1142 13857.29 -13857.29 +Loop time of 0.124357 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 4.96912 Mbytes +Step Temp PotEng pe Press press + 2250 2403.5718 -2027.1142 -2027.1142 13857.29 -13857.29 + 2270 2403.5718 -2213.2943 -2213.2943 13116.974 -13116.974 +Loop time of 0.0466869 on 1 procs for 20 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2027.11419821 -2213.27235996 -2213.29433424 + Force two-norm initial, final = 71.0239 0.558878 + Force max component initial, final = 6.91608 0.0743325 + Final line search alpha, max atom move = 0.125 0.00929157 + Iterations, force evaluations = 20 40 + +Pair time (%) = 0.166876 (357.437) +Neigh time (%) = 0.0033493 (7.17397) +Comm time (%) = 0.000858307 (1.83843) +Outpt time (%) = 0.000340939 (0.730266) +Other time (%) = -0.124738 (-267.18) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 4.77839 Mbytes +Step Temp PotEng pe Press press + 2250 0 -2213.2824 -2213.2824 -3389.8226 3389.8226 + 2260 1.6285683e-10 -2213.2824 -2213.2824 -3389.8226 3389.8226 + 2270 1.7856525e-09 -2213.2824 -2213.2824 -3389.8227 3389.8227 + 2280 8.7195176e-09 -2213.2824 -2213.2824 -3389.8228 3389.8228 + 2290 4.6882821e-08 -2213.2824 -2213.2824 -3389.8235 3389.8235 + 2300 1.8459624e-07 -2213.2825 -2213.2825 -3389.8259 3389.8259 + 2310 8.8171037e-07 -2213.2829 -2213.2829 -3389.837 3389.837 + 2320 3.2310939e-06 -2213.2843 -2213.2843 -3389.8591 3389.8591 + 2330 1.2643092e-05 -2213.2898 -2213.2898 -3389.6511 3389.6511 + 2340 2.6362019e-05 -2213.3004 -2213.3004 -3387.7113 3387.7113 + 2350 6.1930316e-05 -2213.3275 -2213.3275 -3384.518 3384.518 + 2360 5.0829236e-07 -2213.3364 -2213.3364 -3383.023 3383.023 + 2370 1.3023596e-06 -2213.3369 -2213.3369 -3383.7733 3383.7733 + 2380 5.4282406e-09 -2213.3373 -2213.3373 -3383.4658 3383.4658 + 2390 5.5583654e-08 -2213.3373 -2213.3373 -3383.3614 3383.3614 + 2400 2.5368399e-10 -2213.3374 -2213.3374 -3383.4134 3383.4134 + 2410 1.4758544e-08 -2213.3374 -2213.3374 -3383.3709 3383.3709 + 2415 2.4092489e-08 -2213.3374 -2213.3374 -3383.3967 3383.3967 +Loop time of 0.160707 on 1 procs for 165 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.28238469 -2213.33737141 -2213.33737321 + Force two-norm initial, final = 0.434228 0.00524662 + Force max component initial, final = 0.0418507 0.000475748 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 165 165 + +Pair time (%) = 0.147065 (91.5112) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0013299 (0.82753) +Outpt time (%) = 0.00107622 (0.669679) +Other time (%) = 0.011236 (6.99158) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.77839 Mbytes +Step Temp PotEng pe Press press + 2415 0 -2213.3374 -2213.3374 -3383.3967 3383.3967 + 2416 1.9279057e-16 -2213.3374 -2213.3374 -3383.3967 3383.3967 +Loop time of 0.00207591 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737321 -2213.33737321 -2213.33737321 + Force two-norm initial, final = 0.00524662 0.00524662 + Force max component initial, final = 0.000475748 0.000475748 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00186205 (89.6979) +Neigh time (%) = 0 (0) +Comm time (%) = 1.62125e-05 (0.780981) +Outpt time (%) = 0 (0) +Other time (%) = 0.000197649 (9.52107) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.77839 Mbytes +Step Temp PotEng pe Press press + 2250 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 + 2260 2395.2438 -2027.8271 -2027.8271 15316.743 -15316.743 + 2270 2408.7194 -2029.1022 -2029.1022 14901.23 -14901.23 + 2280 2406.4286 -2029.3936 -2029.3936 13757.833 -13757.833 + 2290 2366.7507 -2027.2871 -2027.2871 13369.624 -13369.624 + 2300 2356.8968 -2027.1899 -2027.1899 14133.971 -14133.971 +Loop time of 0.123179 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.46503 Mbytes +Step Temp PotEng pe Press press + 2300 2356.8968 -2027.1899 -2027.1899 14133.971 -14133.971 + 2320 2356.8968 -2213.253 -2213.253 12789.399 -12789.399 +Loop time of 0.0422728 on 1 procs for 20 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2027.18992776 -2213.23551422 -2213.25297963 + Force two-norm initial, final = 69.1599 0.674719 + Force max component initial, final = 7.13006 0.0706247 + Final line search alpha, max atom move = 0.125 0.00882809 + Iterations, force evaluations = 20 35 + +Pair time (%) = 0.161303 (381.577) +Neigh time (%) = 0.00335121 (7.92758) +Comm time (%) = 0.000821352 (1.94298) +Outpt time (%) = 0.000348091 (0.82344) +Other time (%) = -0.123551 (-292.271) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14252 ave 14252 max 14252 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14252 +Ave neighs/atom = 27.8904 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.2743 Mbytes +Step Temp PotEng pe Press press + 2300 0 -2213.2824 -2213.2824 -3389.8226 3389.8226 + 2310 1.6285689e-10 -2213.2824 -2213.2824 -3389.8226 3389.8226 + 2320 1.785662e-09 -2213.2824 -2213.2824 -3389.8227 3389.8227 + 2330 8.7198595e-09 -2213.2824 -2213.2824 -3389.8228 3389.8228 + 2340 4.6891296e-08 -2213.2824 -2213.2824 -3389.8235 3389.8235 + 2350 1.8476672e-07 -2213.2825 -2213.2825 -3389.8259 3389.8259 + 2360 8.8499924e-07 -2213.2829 -2213.2829 -3389.8371 3389.8371 + 2370 3.2928672e-06 -2213.2843 -2213.2843 -3389.8591 3389.8591 + 2380 1.3530091e-05 -2213.2899 -2213.2899 -3389.6375 3389.6375 + 2390 2.4685863e-05 -2213.3003 -2213.3003 -3387.7018 3387.7018 + 2400 5.6937112e-05 -2213.3268 -2213.3268 -3384.7151 3384.7151 + 2410 4.732343e-07 -2213.3357 -2213.3357 -3383.1724 3383.1724 + 2420 2.3752817e-07 -2213.3365 -2213.3365 -3382.9609 3382.9609 + 2430 4.8011537e-08 -2213.3366 -2213.3366 -3382.9432 3382.9432 + 2440 4.665413e-07 -2213.3368 -2213.3368 -3383.0878 3383.0878 + 2450 9.0690005e-07 -2213.3373 -2213.3373 -3383.4347 3383.4347 + 2460 3.2180963e-10 -2213.3374 -2213.3374 -3383.4755 3383.4755 + 2463 1.2649803e-09 -2213.3374 -2213.3374 -3383.4719 3383.4719 +Loop time of 0.159686 on 1 procs for 163 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.28238469 -2213.33736565 -2213.33736586 + Force two-norm initial, final = 0.434228 0.00660613 + Force max component initial, final = 0.0418507 0.000583177 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 163 163 + +Pair time (%) = 0.145471 (91.0982) +Neigh time (%) = 0 (0) +Comm time (%) = 0.001297 (0.812218) +Outpt time (%) = 0.00108981 (0.682472) +Other time (%) = 0.0118282 (7.40716) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.2743 Mbytes +Step Temp PotEng pe Press press + 2463 0 -2213.3374 -2213.3374 -3383.4719 3383.4719 + 2464 3.0564757e-16 -2213.3374 -2213.3374 -3383.4719 3383.4719 +Loop time of 0.0020752 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33736586 -2213.33736586 -2213.33736586 + Force two-norm initial, final = 0.00660613 0.00660613 + Force max component initial, final = 0.000583177 0.000583177 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00186419 (89.8323) +Neigh time (%) = 0 (0) +Comm time (%) = 1.57356e-05 (0.758272) +Outpt time (%) = 0 (0) +Other time (%) = 0.000195265 (9.40947) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.2743 Mbytes +Step Temp PotEng pe Press press + 2300 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 + 2310 2391.1365 -2027.8682 -2027.8682 15281.244 -15281.244 + 2320 2400.7458 -2029.3313 -2029.3313 14813.174 -14813.174 + 2330 2393.23 -2029.8903 -2029.8903 13612.624 -13612.624 + 2340 2346.9035 -2028.1418 -2028.1418 13162.207 -13162.207 + 2350 2330.5209 -2028.5753 -2028.5753 13847.924 -13847.924 +Loop time of 0.12288 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.96094 Mbytes +Step Temp PotEng pe Press press + 2350 2330.5209 -2028.5753 -2028.5753 13847.924 -13847.924 + 2370 2330.5209 -2213.2129 -2213.2129 12608.086 -12608.086 +Loop time of 0.042172 on 1 procs for 20 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2028.5753316 -2213.19294892 -2213.21287083 + Force two-norm initial, final = 68.8643 0.661391 + Force max component initial, final = 7.09231 0.162657 + Final line search alpha, max atom move = 0.0576557 0.00937812 + Iterations, force evaluations = 20 35 + +Pair time (%) = 0.160971 (381.702) +Neigh time (%) = 0.00334096 (7.92223) +Comm time (%) = 0.000822067 (1.94932) +Outpt time (%) = 0.000331163 (0.785269) +Other time (%) = -0.123294 (-292.359) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14252 ave 14252 max 14252 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14252 +Ave neighs/atom = 27.8904 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.77021 Mbytes +Step Temp PotEng pe Press press + 2350 0 -2213.2824 -2213.2824 -3389.8226 3389.8226 + 2360 1.6285678e-10 -2213.2824 -2213.2824 -3389.8226 3389.8226 + 2370 1.7856458e-09 -2213.2824 -2213.2824 -3389.8227 3389.8227 + 2380 8.7192799e-09 -2213.2824 -2213.2824 -3389.8228 3389.8228 + 2390 4.6876939e-08 -2213.2824 -2213.2824 -3389.8235 3389.8235 + 2400 1.8447876e-07 -2213.2825 -2213.2825 -3389.8259 3389.8259 + 2410 8.7951456e-07 -2213.2829 -2213.2829 -3389.837 3389.837 + 2420 3.1948865e-06 -2213.2843 -2213.2843 -3389.8591 3389.8591 + 2430 1.2328282e-05 -2213.2897 -2213.2897 -3389.6567 3389.6567 + 2440 2.5802316e-05 -2213.3002 -2213.3002 -3387.7297 3387.7297 + 2450 6.2170441e-05 -2213.3273 -2213.3273 -3384.5497 3384.5497 + 2460 4.0285623e-07 -2213.3365 -2213.3365 -3383.051 3383.051 + 2470 1.2076575e-07 -2213.3367 -2213.3367 -3382.9504 3382.9504 + 2480 4.6248792e-07 -2213.337 -2213.337 -3383.087 3383.087 + 2490 1.1577024e-08 -2213.3373 -2213.3373 -3383.3098 3383.3098 + 2500 7.8053607e-09 -2213.3373 -2213.3373 -3383.33 3383.33 + 2510 7.3267643e-08 -2213.3373 -2213.3373 -3383.3407 3383.3407 + 2520 9.0671192e-08 -2213.3374 -2213.3374 -3383.4303 3383.4303 + 2521 7.8103776e-08 -2213.3374 -2213.3374 -3383.4299 3383.4299 +Loop time of 0.167443 on 1 procs for 171 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.28238469 -2213.33738352 -2213.33738405 + Force two-norm initial, final = 0.434228 0.00393084 + Force max component initial, final = 0.0418507 0.000326772 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 171 171 + +Pair time (%) = 0.15236 (90.992) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00136638 (0.816025) +Outpt time (%) = 0.00114942 (0.686452) +Other time (%) = 0.0125675 (7.50555) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.77021 Mbytes +Step Temp PotEng pe Press press + 2521 0 -2213.3374 -2213.3374 -3383.4299 3383.4299 + 2522 1.0821724e-16 -2213.3374 -2213.3374 -3383.4299 3383.4299 +Loop time of 0.00207686 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738405 -2213.33738405 -2213.33738405 + Force two-norm initial, final = 0.00393084 0.00393084 + Force max component initial, final = 0.000326772 0.000326772 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.001863 (89.7027) +Neigh time (%) = 0 (0) +Comm time (%) = 1.71661e-05 (0.826541) +Outpt time (%) = 0 (0) +Other time (%) = 0.000196695 (9.47078) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.77021 Mbytes +Step Temp PotEng pe Press press + 2250 2403.5718 -2027.1142 -2027.1142 13857.29 -13857.29 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2250 2403.5718 -2027.1142 -2027.1142 13857.29 -13857.29 + 2260 2410.2855 -2029.3824 -2029.3824 14052.113 -14052.113 + 2270 2347.7861 -2027.2916 -2027.2916 14695.228 -14695.228 + 2280 2300.781 -2026.226 -2026.226 15037.837 -15037.837 + 2290 2252.5922 -2024.9153 -2024.9153 14278.706 -14278.706 + 2300 2275.6374 -2028.0264 -2028.0264 12994.042 -12994.042 +Loop time of 0.12528 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 4.96912 Mbytes +Step Temp PotEng pe Press press + 2300 2275.6374 -2028.0264 -2028.0264 12994.042 -12994.042 + 2323 2275.6374 -2213.321 -2213.321 12245.044 -12245.044 +Loop time of 0.0593901 on 1 procs for 23 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2028.02636375 -2213.30127656 -2213.32101676 + Force two-norm initial, final = 70.0647 0.573063 + Force max component initial, final = 5.6851 0.0497965 + Final line search alpha, max atom move = 0.101404 0.00504955 + Iterations, force evaluations = 23 54 + +Pair time (%) = 0.180269 (303.533) +Neigh time (%) = 0.0033412 (5.62585) +Comm time (%) = 0.000978231 (1.64713) +Outpt time (%) = 0.000334024 (0.562425) +Other time (%) = -0.125532 (-211.369) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 4.77839 Mbytes +Step Temp PotEng pe Press press + 2300 0 -2213.2943 -2213.2943 -3390.9182 3390.9182 + 2310 2.6977621e-10 -2213.2943 -2213.2943 -3390.9183 3390.9183 + 2320 2.9579032e-09 -2213.2943 -2213.2943 -3390.9183 3390.9183 + 2330 1.4442155e-08 -2213.2943 -2213.2943 -3390.9186 3390.9186 + 2340 7.7605318e-08 -2213.2944 -2213.2944 -3390.92 3390.92 + 2350 3.0489438e-07 -2213.2945 -2213.2945 -3390.9249 3390.9249 + 2360 1.4403141e-06 -2213.2952 -2213.2952 -3390.9454 3390.9454 + 2370 5.0941248e-06 -2213.2974 -2213.2974 -3390.9575 3390.9575 + 2380 1.6956777e-05 -2213.3041 -2213.3041 -3389.961 3389.961 + 2390 2.3488953e-05 -2213.3134 -2213.3134 -3385.067 3385.067 + 2400 3.4082487e-05 -2213.3309 -2213.3309 -3386.2716 3386.2716 + 2410 2.3775355e-06 -2213.3353 -2213.3353 -3381.8569 3381.8569 + 2420 4.1381746e-07 -2213.3357 -2213.3357 -3382.7417 3382.7417 + 2430 1.2003979e-06 -2213.3363 -2213.3363 -3383.4468 3383.4468 + 2440 5.8525597e-09 -2213.3372 -2213.3372 -3383.2698 3383.2698 + 2450 1.9900668e-07 -2213.3372 -2213.3372 -3383.6607 3383.6607 + 2460 3.6358055e-09 -2213.3373 -2213.3373 -3383.4654 3383.4654 + 2470 2.3620792e-08 -2213.3373 -2213.3373 -3383.449 3383.449 + 2480 1.0711676e-07 -2213.3373 -2213.3373 -3383.4538 3383.4538 + 2486 2.3858205e-09 -2213.3374 -2213.3374 -3383.4037 3383.4037 +Loop time of 0.183217 on 1 procs for 186 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29433424 -2213.33736931 -2213.3373699 + Force two-norm initial, final = 0.558878 0.00770128 + Force max component initial, final = 0.0743325 0.00062429 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 186 186 + +Pair time (%) = 0.165561 (90.3632) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00148296 (0.809403) +Outpt time (%) = 0.0012157 (0.663528) +Other time (%) = 0.0149577 (8.16391) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.77839 Mbytes +Step Temp PotEng pe Press press + 2486 0 -2213.3374 -2213.3374 -3383.4037 3383.4037 + 2487 4.1538614e-16 -2213.3374 -2213.3374 -3383.4037 3383.4037 +Loop time of 0.00212288 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.3373699 -2213.3373699 -2213.3373699 + Force two-norm initial, final = 0.00770128 0.00770128 + Force max component initial, final = 0.00062429 0.00062429 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00187683 (88.4097) +Neigh time (%) = 0 (0) +Comm time (%) = 1.40667e-05 (0.662624) +Outpt time (%) = 0 (0) +Other time (%) = 0.000231981 (10.9277) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.77839 Mbytes +Step Temp PotEng pe Press press + 2300 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 + 2310 2380.7296 -2027.995 -2027.995 15187.413 -15187.413 + 2320 2389.147 -2029.871 -2029.871 14657.038 -14657.038 + 2330 2383.0581 -2030.6431 -2030.6431 13478.02 -13478.02 + 2340 2340.8432 -2028.8741 -2028.8741 13117.535 -13117.535 + 2350 2334.2286 -2029.2637 -2029.2637 13911.363 -13911.363 +Loop time of 0.123155 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.46503 Mbytes +Step Temp PotEng pe Press press + 2350 2334.2286 -2029.2637 -2029.2637 13911.363 -13911.363 + 2370 2334.2286 -2213.2884 -2213.2884 12640.043 -12640.043 +Loop time of 0.0422208 on 1 procs for 20 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2029.26374279 -2213.2718104 -2213.28840234 + Force two-norm initial, final = 68.8307 0.413991 + Force max component initial, final = 7.08506 0.0427926 + Final line search alpha, max atom move = 0.0625 0.00267454 + Iterations, force evaluations = 20 35 + +Pair time (%) = 0.161279 (381.989) +Neigh time (%) = 0.00334001 (7.9108) +Comm time (%) = 0.000823975 (1.95158) +Outpt time (%) = 0.000332832 (0.788313) +Other time (%) = -0.123555 (-292.639) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14252 ave 14252 max 14252 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14252 +Ave neighs/atom = 27.8904 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.2743 Mbytes +Step Temp PotEng pe Press press + 2350 0 -2213.2943 -2213.2943 -3390.9182 3390.9182 + 2360 2.6977602e-10 -2213.2943 -2213.2943 -3390.9183 3390.9183 + 2370 2.9578752e-09 -2213.2943 -2213.2943 -3390.9183 3390.9183 + 2380 1.4441156e-08 -2213.2943 -2213.2943 -3390.9186 3390.9186 + 2390 7.7580551e-08 -2213.2944 -2213.2944 -3390.92 3390.92 + 2400 3.0439729e-07 -2213.2945 -2213.2945 -3390.9249 3390.9249 + 2410 1.4308207e-06 -2213.2952 -2213.2952 -3390.9454 3390.9454 + 2420 4.9213984e-06 -2213.2974 -2213.2974 -3390.958 3390.958 + 2430 1.476626e-05 -2213.3038 -2213.3038 -3390.0599 3390.0599 + 2440 2.3189768e-05 -2213.3129 -2213.3129 -3385.2885 3385.2885 + 2450 4.3642297e-05 -2213.3317 -2213.3317 -3384.8158 3384.8158 + 2460 2.3123484e-06 -2213.3351 -2213.3351 -3385.0709 3385.0709 + 2470 5.3738333e-07 -2213.336 -2213.336 -3383.0476 3383.0476 + 2480 1.4597193e-06 -2213.3367 -2213.3367 -3382.738 3382.738 + 2490 4.4681658e-08 -2213.3373 -2213.3373 -3383.5047 3383.5047 + 2500 2.3195e-08 -2213.3374 -2213.3374 -3383.4656 3383.4656 + 2508 4.1509762e-08 -2213.3374 -2213.3374 -3383.4585 3383.4585 +Loop time of 0.154268 on 1 procs for 158 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29433424 -2213.33737953 -2213.33738197 + Force two-norm initial, final = 0.558878 0.00652943 + Force max component initial, final = 0.0743325 0.000661893 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 158 158 + +Pair time (%) = 0.140802 (91.2713) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00126743 (0.821579) +Outpt time (%) = 0.00101733 (0.659458) +Other time (%) = 0.0111809 (7.2477) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.2743 Mbytes +Step Temp PotEng pe Press press + 2508 0 -2213.3374 -2213.3374 -3383.4585 3383.4585 + 2509 2.9859127e-16 -2213.3374 -2213.3374 -3383.4585 3383.4585 +Loop time of 0.00208092 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738197 -2213.33738197 -2213.33738197 + Force two-norm initial, final = 0.00652943 0.00652943 + Force max component initial, final = 0.000661893 0.000661893 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00187683 (90.1925) +Neigh time (%) = 0 (0) +Comm time (%) = 1.69277e-05 (0.813474) +Outpt time (%) = 0 (0) +Other time (%) = 0.000187159 (8.99404) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.2743 Mbytes +Step Temp PotEng pe Press press + 2350 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 + 2360 2390.3744 -2027.8852 -2027.8852 15273.05 -15273.05 + 2370 2402.6781 -2029.3579 -2029.3579 14823.355 -14823.355 + 2380 2399.8675 -2029.7828 -2029.7828 13677.126 -13677.126 + 2390 2360.4511 -2027.74 -2027.74 13311.098 -13311.098 + 2400 2353.2722 -2027.7319 -2027.7319 14102.668 -14102.668 +Loop time of 0.12313 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.96094 Mbytes +Step Temp PotEng pe Press press + 2400 2353.2722 -2027.7319 -2027.7319 14102.668 -14102.668 + 2421 2353.2722 -2213.2666 -2213.2666 12770.399 -12770.399 +Loop time of 0.0458422 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2027.7318634 -2213.2541061 -2213.26657097 + Force two-norm initial, final = 69.0886 0.405051 + Force max component initial, final = 7.11985 0.0330955 + Final line search alpha, max atom move = 0.0604908 0.00200197 + Iterations, force evaluations = 21 39 + +Pair time (%) = 0.164812 (359.52) +Neigh time (%) = 0.00335002 (7.30772) +Comm time (%) = 0.000859976 (1.87595) +Outpt time (%) = 0.000329018 (0.717718) +Other time (%) = -0.123508 (-269.421) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14252 ave 14252 max 14252 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14252 +Ave neighs/atom = 27.8904 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.77021 Mbytes +Step Temp PotEng pe Press press + 2400 0 -2213.2943 -2213.2943 -3390.9182 3390.9182 + 2410 2.6977601e-10 -2213.2943 -2213.2943 -3390.9183 3390.9183 + 2420 2.9578735e-09 -2213.2943 -2213.2943 -3390.9183 3390.9183 + 2430 1.4441096e-08 -2213.2943 -2213.2943 -3390.9186 3390.9186 + 2440 7.7579073e-08 -2213.2944 -2213.2944 -3390.92 3390.92 + 2450 3.0436729e-07 -2213.2945 -2213.2945 -3390.9249 3390.9249 + 2460 1.4302192e-06 -2213.2952 -2213.2952 -3390.9454 3390.9454 + 2470 4.9085252e-06 -2213.2974 -2213.2974 -3390.958 3390.958 + 2480 1.4506232e-05 -2213.3038 -2213.3038 -3390.0703 3390.0703 + 2490 2.2463197e-05 -2213.3128 -2213.3128 -3385.3495 3385.3495 + 2500 4.3526538e-05 -2213.3315 -2213.3315 -3384.9574 3384.9574 + 2510 2.9962885e-06 -2213.3352 -2213.3352 -3384.3354 3384.3354 + 2520 6.592724e-07 -2213.3361 -2213.3361 -3383.1049 3383.1049 + 2530 1.3116707e-06 -2213.3367 -2213.3367 -3382.8134 3382.8134 + 2540 1.1438215e-07 -2213.3372 -2213.3372 -3383.3589 3383.3589 + 2550 3.1503367e-08 -2213.3372 -2213.3372 -3383.271 3383.271 + 2560 1.4118916e-07 -2213.3373 -2213.3373 -3383.2693 3383.2693 + 2564 1.6539038e-07 -2213.3374 -2213.3374 -3383.3637 3383.3637 +Loop time of 0.160636 on 1 procs for 164 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29433424 -2213.3373494 -2213.3373612 + Force two-norm initial, final = 0.558878 0.0095147 + Force max component initial, final = 0.0743325 0.000888496 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 164 164 + +Pair time (%) = 0.146147 (90.9803) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00129604 (0.80682) +Outpt time (%) = 0.00106955 (0.66582) +Other time (%) = 0.0121233 (7.54709) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.77021 Mbytes +Step Temp PotEng pe Press press + 2564 0 -2213.3374 -2213.3374 -3383.3637 3383.3637 + 2565 6.3403922e-16 -2213.3374 -2213.3374 -3383.3637 3383.3637 +Loop time of 0.00207496 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.3373612 -2213.3373612 -2213.3373612 + Force two-norm initial, final = 0.0095147 0.0095147 + Force max component initial, final = 0.000888496 0.000888496 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00186205 (89.7392) +Neigh time (%) = 0 (0) +Comm time (%) = 1.57356e-05 (0.758359) +Outpt time (%) = 0 (0) +Other time (%) = 0.000197172 (9.50247) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.77021 Mbytes +Step Temp PotEng pe Press press + 2300 2275.6374 -2028.0264 -2028.0264 12994.042 -12994.042 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2300 2275.6374 -2028.0264 -2028.0264 12994.042 -12994.042 + 2310 2393.8006 -2036.1814 -2036.1814 13437.911 -13437.911 + 2320 2385.0972 -2035.9264 -2035.9264 15254.866 -15254.866 + 2330 2357.5343 -2034.3968 -2034.3968 15661.916 -15661.916 + 2340 2412.4104 -2038.2628 -2038.2628 16488.481 -16488.481 + 2350 2388.0608 -2036.9015 -2036.9015 16786.512 -16786.512 +Loop time of 0.124372 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 4.96912 Mbytes +Step Temp PotEng pe Press press + 2350 2388.0608 -2036.9015 -2036.9015 16786.512 -16786.512 + 2372 2388.0608 -2213.307 -2213.307 13020.166 -13020.166 +Loop time of 0.0531821 on 1 procs for 22 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2036.90147202 -2213.28693885 -2213.30695658 + Force two-norm initial, final = 69.4128 0.481258 + Force max component initial, final = 6.3096 0.0519303 + Final line search alpha, max atom move = 0.0625 0.00324564 + Iterations, force evaluations = 22 48 + +Pair time (%) = 0.173222 (325.715) +Neigh time (%) = 0.00335026 (6.29959) +Comm time (%) = 0.000935555 (1.75915) +Outpt time (%) = 0.000334978 (0.62987) +Other time (%) = -0.124661 (-234.403) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 4.77839 Mbytes +Step Temp PotEng pe Press press + 2350 0 -2213.321 -2213.321 -3384.1861 3384.1861 + 2360 2.8364312e-10 -2213.321 -2213.321 -3384.1861 3384.1861 + 2370 3.1098022e-09 -2213.321 -2213.321 -3384.186 3384.186 + 2380 1.5180153e-08 -2213.321 -2213.321 -3384.1857 3384.1857 + 2390 8.1474482e-08 -2213.3211 -2213.3211 -3384.1841 3384.1841 + 2400 3.1847779e-07 -2213.3212 -2213.3212 -3384.1779 3384.1779 + 2410 1.4703921e-06 -2213.3219 -2213.3219 -3384.1435 3384.1435 + 2420 4.6896829e-06 -2213.324 -2213.324 -3383.99 3383.99 + 2430 8.7874092e-06 -2213.3278 -2213.3278 -3383.0854 3383.0854 + 2440 1.0007277e-05 -2213.3311 -2213.3311 -3384.4996 3384.4996 + 2450 1.1359427e-05 -2213.335 -2213.335 -3383.4157 3383.4157 + 2460 8.1397588e-08 -2213.3356 -2213.3356 -3382.8033 3382.8033 + 2470 5.258175e-07 -2213.336 -2213.336 -3383.7485 3383.7485 + 2480 1.6234823e-06 -2213.3368 -2213.3368 -3383.3561 3383.3561 + 2490 4.3153973e-09 -2213.3369 -2213.3369 -3383.3514 3383.3514 + 2500 7.7770506e-08 -2213.337 -2213.337 -3383.4896 3383.4896 + 2510 4.3764954e-07 -2213.3372 -2213.3372 -3383.4046 3383.4046 + 2520 7.2180456e-08 -2213.3373 -2213.3373 -3383.5009 3383.5009 + 2522 1.9100274e-07 -2213.3374 -2213.3374 -3383.3845 3383.3845 +Loop time of 0.16665 on 1 procs for 172 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.32101676 -2213.33736817 -2213.33738018 + Force two-norm initial, final = 0.573063 0.0064739 + Force max component initial, final = 0.0497965 0.000457864 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 172 172 + +Pair time (%) = 0.152792 (91.684) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00137663 (0.82606) +Outpt time (%) = 0.00114322 (0.685999) +Other time (%) = 0.0113387 (6.8039) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.77839 Mbytes +Step Temp PotEng pe Press press + 2522 0 -2213.3374 -2213.3374 -3383.3845 3383.3845 + 2523 2.9353369e-16 -2213.3374 -2213.3374 -3383.3845 3383.3845 +Loop time of 0.00207591 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738018 -2213.33738018 -2213.33738018 + Force two-norm initial, final = 0.0064739 0.0064739 + Force max component initial, final = 0.000457864 0.000457864 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00186276 (89.7324) +Neigh time (%) = 0 (0) +Comm time (%) = 1.7643e-05 (0.849891) +Outpt time (%) = 0 (0) +Other time (%) = 0.000195503 (9.41771) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.77839 Mbytes +Step Temp PotEng pe Press press + 2350 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 + 2360 2396.4951 -2027.8142 -2027.8142 15327.611 -15327.611 + 2370 2411.0217 -2029.0329 -2029.0329 14927.076 -14927.076 + 2380 2410.1306 -2029.2496 -2029.2496 13798.824 -13798.824 + 2390 2372.3525 -2027.0456 -2027.0456 13427.504 -13427.504 + 2400 2364.6713 -2026.7955 -2026.7955 14217.027 -14217.027 +Loop time of 0.123129 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.46503 Mbytes +Step Temp PotEng pe Press press + 2400 2364.6713 -2026.7955 -2026.7955 14217.027 -14217.027 + 2424 2364.6713 -2213.2979 -2213.2979 12851.731 -12851.731 +Loop time of 0.0581789 on 1 procs for 24 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2026.79546123 -2213.28373115 -2213.29785881 + Force two-norm initial, final = 69.2435 0.327325 + Force max component initial, final = 7.14077 0.0334638 + Final line search alpha, max atom move = 0.0548946 0.00183698 + Iterations, force evaluations = 24 53 + +Pair time (%) = 0.176892 (304.048) +Neigh time (%) = 0.00334525 (5.74994) +Comm time (%) = 0.000966311 (1.66093) +Outpt time (%) = 0.000329018 (0.565527) +Other time (%) = -0.123353 (-212.024) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14252 ave 14252 max 14252 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14252 +Ave neighs/atom = 27.8904 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.2743 Mbytes +Step Temp PotEng pe Press press + 2400 0 -2213.321 -2213.321 -3384.1861 3384.1861 + 2410 2.836432e-10 -2213.321 -2213.321 -3384.1861 3384.1861 + 2420 3.1098138e-09 -2213.321 -2213.321 -3384.186 3384.186 + 2430 1.5180567e-08 -2213.321 -2213.321 -3384.1857 3384.1857 + 2440 8.1484718e-08 -2213.3211 -2213.3211 -3384.1841 3384.1841 + 2450 3.1868227e-07 -2213.3212 -2213.3212 -3384.1779 3384.1779 + 2460 1.4742082e-06 -2213.3219 -2213.3219 -3384.1435 3384.1435 + 2470 4.7522541e-06 -2213.324 -2213.324 -3383.9891 3383.9891 + 2480 9.0610068e-06 -2213.3278 -2213.3278 -3383.0735 3383.0735 + 2490 9.1519447e-06 -2213.331 -2213.331 -3384.4352 3384.4352 + 2500 1.1552145e-05 -2213.3349 -2213.3349 -3383.2911 3383.2911 + 2510 4.5662956e-06 -2213.3368 -2213.3368 -3383.0009 3383.0009 + 2520 4.9010712e-07 -2213.3369 -2213.3369 -3383.1751 3383.1751 + 2530 5.8035511e-07 -2213.3371 -2213.3371 -3383.4778 3383.4778 + 2540 1.852955e-07 -2213.3372 -2213.3372 -3383.4037 3383.4037 + 2550 1.7694187e-08 -2213.3373 -2213.3373 -3383.4912 3383.4912 + 2560 7.5880623e-08 -2213.3373 -2213.3373 -3383.4058 3383.4058 + 2570 1.3501378e-07 -2213.3374 -2213.3374 -3383.5101 3383.5101 + 2571 1.9672117e-07 -2213.3374 -2213.3374 -3383.4633 3383.4633 +Loop time of 0.166089 on 1 procs for 171 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.32101676 -2213.33736148 -2213.33738022 + Force two-norm initial, final = 0.573063 0.00910615 + Force max component initial, final = 0.0497965 0.000736428 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 171 171 + +Pair time (%) = 0.151935 (91.4779) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00134277 (0.808467) +Outpt time (%) = 0.00114727 (0.690757) +Other time (%) = 0.0116642 (7.02284) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.2743 Mbytes +Step Temp PotEng pe Press press + 2571 0 -2213.3374 -2213.3374 -3383.4633 3383.4633 + 2572 5.8075922e-16 -2213.3374 -2213.3374 -3383.4633 3383.4633 +Loop time of 0.00206089 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738022 -2213.33738022 -2213.33738022 + Force two-norm initial, final = 0.00910615 0.00910615 + Force max component initial, final = 0.000736428 0.000736428 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00186419 (90.4558) +Neigh time (%) = 0 (0) +Comm time (%) = 1.5974e-05 (0.775104) +Outpt time (%) = 0 (0) +Other time (%) = 0.000180721 (8.76909) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.2743 Mbytes +Step Temp PotEng pe Press press + 2400 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 + 2410 2396.5357 -2027.8133 -2027.8133 15328.051 -15328.051 + 2420 2410.917 -2029.0315 -2029.0315 14926.519 -14926.519 + 2430 2409.7759 -2029.2554 -2029.2554 13795.367 -13795.367 + 2440 2371.6153 -2027.0672 -2027.0672 13419.445 -13419.445 + 2450 2363.3932 -2026.8415 -2026.8415 14202.831 -14202.831 +Loop time of 0.122882 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.96094 Mbytes +Step Temp PotEng pe Press press + 2450 2363.3932 -2026.8415 -2026.8415 14202.831 -14202.831 + 2474 2363.3932 -2213.3247 -2213.3247 12844.858 -12844.858 +Loop time of 0.0565488 on 1 procs for 24 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2026.84148942 -2213.3181166 -2213.3246928 + Force two-norm initial, final = 69.2313 0.25484 + Force max component initial, final = 7.13927 0.0303204 + Final line search alpha, max atom move = 0.0625 0.00189502 + Iterations, force evaluations = 24 51 + +Pair time (%) = 0.175061 (309.575) +Neigh time (%) = 0.00332022 (5.87142) +Comm time (%) = 0.000963926 (1.70459) +Outpt time (%) = 0.000324726 (0.57424) +Other time (%) = -0.123121 (-217.725) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14252 ave 14252 max 14252 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14252 +Ave neighs/atom = 27.8904 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.77021 Mbytes +Step Temp PotEng pe Press press + 2450 0 -2213.321 -2213.321 -3384.1861 3384.1861 + 2460 2.8364326e-10 -2213.321 -2213.321 -3384.1861 3384.1861 + 2470 3.1098239e-09 -2213.321 -2213.321 -3384.186 3384.186 + 2480 1.5180929e-08 -2213.321 -2213.321 -3384.1857 3384.1857 + 2490 8.1493677e-08 -2213.3211 -2213.3211 -3384.1841 3384.1841 + 2500 3.1886264e-07 -2213.3212 -2213.3212 -3384.1779 3384.1779 + 2510 1.4776977e-06 -2213.3219 -2213.3219 -3384.1435 3384.1435 + 2520 4.8194636e-06 -2213.324 -2213.324 -3383.9882 3383.9882 + 2530 9.8193182e-06 -2213.3279 -2213.3279 -3383.0594 3383.0594 + 2540 8.8387354e-06 -2213.3311 -2213.3311 -3384.4302 3384.4302 + 2550 9.7154635e-06 -2213.3347 -2213.3347 -3382.9192 3382.9192 + 2560 3.3412241e-08 -2213.3358 -2213.3358 -3382.8587 3382.8587 + 2570 4.8917456e-07 -2213.3361 -2213.3361 -3383.5479 3383.5479 + 2580 1.0308255e-06 -2213.3367 -2213.3367 -3383.3153 3383.3153 + 2590 2.9194904e-07 -2213.3372 -2213.3372 -3383.387 3383.387 + 2600 7.0194424e-08 -2213.3372 -2213.3372 -3383.3886 3383.3886 + 2610 2.5979612e-07 -2213.3373 -2213.3373 -3383.4474 3383.4474 + 2620 2.9112498e-09 -2213.3373 -2213.3373 -3383.4318 3383.4318 + 2630 1.7199688e-08 -2213.3373 -2213.3373 -3383.3685 3383.3685 + 2633 3.4848443e-08 -2213.3373 -2213.3373 -3383.3888 3383.3888 +Loop time of 0.180106 on 1 procs for 183 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.32101676 -2213.33733561 -2213.33733889 + Force two-norm initial, final = 0.573063 0.00812632 + Force max component initial, final = 0.0497965 0.000617123 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 183 183 + +Pair time (%) = 0.162976 (90.4889) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00146484 (0.813323) +Outpt time (%) = 0.00121498 (0.674593) +Other time (%) = 0.0144503 (8.02323) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.77021 Mbytes +Step Temp PotEng pe Press press + 2633 0 -2213.3373 -2213.3373 -3383.3888 3383.3888 + 2634 4.6250263e-16 -2213.3373 -2213.3373 -3383.3888 3383.3888 +Loop time of 0.0020771 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33733889 -2213.33733889 -2213.33733889 + Force two-norm initial, final = 0.00812632 0.00812632 + Force max component initial, final = 0.000617123 0.000617123 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00186515 (89.7957) +Neigh time (%) = 0 (0) +Comm time (%) = 1.50204e-05 (0.72314) +Outpt time (%) = 0 (0) +Other time (%) = 0.000196934 (9.48118) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.77021 Mbytes +Step Temp PotEng pe Press press + 2350 2388.0608 -2036.9015 -2036.9015 16786.512 -16786.512 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2350 2388.0608 -2036.9015 -2036.9015 16786.512 -16786.512 + 2360 2332.2762 -2033.5135 -2033.5135 16451.832 -16451.832 + 2370 2373.1448 -2036.4824 -2036.4824 16517.566 -16517.566 + 2380 2314.0236 -2032.8075 -2032.8075 16979.187 -16979.187 + 2390 2354.2204 -2035.6404 -2035.6404 15711.324 -15711.324 + 2400 2366.8588 -2036.6159 -2036.6159 15411.667 -15411.667 +Loop time of 0.123167 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 4.96912 Mbytes +Step Temp PotEng pe Press press + 2400 2366.8588 -2036.6159 -2036.6159 15411.667 -15411.667 + 2422 2366.8588 -2213.2993 -2213.2993 12864.71 -12864.71 +Loop time of 0.0494521 on 1 procs for 22 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2036.61592603 -2213.28375567 -2213.29928929 + Force two-norm initial, final = 68.5711 0.49839 + Force max component initial, final = 6.85065 0.0454184 + Final line search alpha, max atom move = 0.125 0.0056773 + Iterations, force evaluations = 22 43 + +Pair time (%) = 0.168355 (340.442) +Neigh time (%) = 0.00337601 (6.82683) +Comm time (%) = 0.00087738 (1.7742) +Outpt time (%) = 0.000331879 (0.671112) +Other time (%) = -0.123489 (-249.714) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 4.77839 Mbytes +Step Temp PotEng pe Press press + 2400 0 -2213.307 -2213.307 -3381.196 3381.196 + 2410 2.0004395e-10 -2213.307 -2213.307 -3381.196 3381.196 + 2420 2.1933817e-09 -2213.307 -2213.307 -3381.1966 3381.1966 + 2430 1.0710382e-08 -2213.307 -2213.307 -3381.1992 3381.1992 + 2440 5.7581244e-08 -2213.307 -2213.307 -3381.2132 3381.2132 + 2450 2.2668669e-07 -2213.3071 -2213.3071 -3381.264 3381.264 + 2460 1.0811213e-06 -2213.3076 -2213.3076 -3381.5182 3381.5182 + 2470 3.9795956e-06 -2213.3093 -2213.3093 -3382.3502 3382.3502 + 2480 1.6651898e-05 -2213.3157 -2213.3157 -3385.158 3385.158 + 2490 2.4418619e-05 -2213.3259 -2213.3259 -3384.8388 3384.8388 + 2500 1.7246973e-05 -2213.3334 -2213.3334 -3384.2279 3384.2279 + 2510 1.5608031e-06 -2213.335 -2213.335 -3385.879 3385.879 + 2520 7.9257906e-07 -2213.3366 -2213.3366 -3382.9502 3382.9502 + 2530 9.0501006e-08 -2213.3368 -2213.3368 -3383.5166 3383.5166 + 2540 6.5559249e-07 -2213.3371 -2213.3371 -3383.0915 3383.0915 + 2550 1.4101652e-09 -2213.3374 -2213.3374 -3383.2681 3383.2681 + 2560 2.4031061e-08 -2213.3374 -2213.3374 -3383.4972 3383.4972 + 2569 1.3037132e-09 -2213.3374 -2213.3374 -3383.3556 3383.3556 +Loop time of 0.168042 on 1 procs for 169 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.30695658 -2213.33738311 -2213.33738329 + Force two-norm initial, final = 0.481258 0.00408343 + Force max component initial, final = 0.0519303 0.000795001 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 169 169 + +Pair time (%) = 0.150753 (89.7114) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00136399 (0.811698) +Outpt time (%) = 0.00109363 (0.650805) +Other time (%) = 0.0148315 (8.8261) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.77839 Mbytes +Step Temp PotEng pe Press press + 2569 0 -2213.3374 -2213.3374 -3383.3556 3383.3556 + 2570 1.1678212e-16 -2213.3374 -2213.3374 -3383.3556 3383.3556 +Loop time of 0.00228119 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738329 -2213.33738329 -2213.33738329 + Force two-norm initial, final = 0.00408343 0.00408343 + Force max component initial, final = 0.000795001 0.000795001 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00200009 (87.6777) +Neigh time (%) = 0 (0) +Comm time (%) = 1.69277e-05 (0.742057) +Outpt time (%) = 0 (0) +Other time (%) = 0.000264168 (11.5803) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.77839 Mbytes +Step Temp PotEng pe Press press + 2400 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 + 2410 2397.7688 -2027.7989 -2027.7989 15339.056 -15339.056 + 2420 2412.5298 -2028.9664 -2028.9664 14946.895 -14946.895 + 2430 2411.5919 -2029.1524 -2029.1524 13817.535 -13817.535 + 2440 2373.4293 -2026.9431 -2026.9431 13436.858 -13436.858 + 2450 2364.6364 -2026.6897 -2026.6897 14214.301 -14214.301 +Loop time of 0.123171 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.46503 Mbytes +Step Temp PotEng pe Press press + 2450 2364.6364 -2026.6897 -2026.6897 14214.301 -14214.301 + 2471 2364.6364 -2213.2814 -2213.2814 12862.4 -12862.4 +Loop time of 0.0449581 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2026.68971915 -2213.26482473 -2213.2814196 + Force two-norm initial, final = 69.2525 0.704352 + Force max component initial, final = 7.14223 0.083632 + Final line search alpha, max atom move = 0.25 0.020908 + Iterations, force evaluations = 21 38 + +Pair time (%) = 0.164093 (364.992) +Neigh time (%) = 0.00335073 (7.45301) +Comm time (%) = 0.000834227 (1.85556) +Outpt time (%) = 0.000329018 (0.731831) +Other time (%) = -0.123649 (-275.032) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14252 ave 14252 max 14252 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14252 +Ave neighs/atom = 27.8904 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.2743 Mbytes +Step Temp PotEng pe Press press + 2450 0 -2213.307 -2213.307 -3381.196 3381.196 + 2460 2.0004394e-10 -2213.307 -2213.307 -3381.196 3381.196 + 2470 2.1933805e-09 -2213.307 -2213.307 -3381.1966 3381.1966 + 2480 1.071034e-08 -2213.307 -2213.307 -3381.1992 3381.1992 + 2490 5.7580197e-08 -2213.307 -2213.307 -3381.2132 3381.2132 + 2500 2.2666486e-07 -2213.3071 -2213.3071 -3381.264 3381.264 + 2510 1.0806301e-06 -2213.3076 -2213.3076 -3381.5182 3381.5182 + 2520 3.9641304e-06 -2213.3093 -2213.3093 -3382.3493 3382.3493 + 2530 1.5621795e-05 -2213.3156 -2213.3156 -3385.1355 3385.1355 + 2540 2.426192e-05 -2213.3256 -2213.3256 -3384.8631 3384.8631 + 2550 1.8721068e-05 -2213.3335 -2213.3335 -3384.0707 3384.0707 + 2560 1.5908789e-06 -2213.3352 -2213.3352 -3383.2836 3383.2836 + 2570 6.0601039e-07 -2213.3357 -2213.3357 -3383.1848 3383.1848 + 2580 1.9190906e-06 -2213.3368 -2213.3368 -3383.3328 3383.3328 + 2590 6.4172873e-09 -2213.3371 -2213.3371 -3383.5004 3383.5004 + 2600 3.5379082e-08 -2213.3372 -2213.3372 -3383.4473 3383.4473 + 2610 2.8476747e-07 -2213.3373 -2213.3373 -3383.4218 3383.4218 + 2620 4.0880535e-09 -2213.3374 -2213.3374 -3383.4058 3383.4058 +Loop time of 0.165877 on 1 procs for 170 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.30695658 -2213.33736369 -2213.33736423 + Force two-norm initial, final = 0.481258 0.00653735 + Force max component initial, final = 0.0519303 0.000604999 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 170 170 + +Pair time (%) = 0.151473 (91.3167) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00137186 (0.827035) +Outpt time (%) = 0.00108075 (0.651538) +Other time (%) = 0.011951 (7.20472) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.2743 Mbytes +Step Temp PotEng pe Press press + 2620 0 -2213.3374 -2213.3374 -3383.4058 3383.4058 + 2621 2.9931551e-16 -2213.3374 -2213.3374 -3383.4058 3383.4058 +Loop time of 0.00206494 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33736423 -2213.33736423 -2213.33736423 + Force two-norm initial, final = 0.00653735 0.00653735 + Force max component initial, final = 0.000604999 0.000604999 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185895 (90.0242) +Neigh time (%) = 0 (0) +Comm time (%) = 1.5974e-05 (0.773583) +Outpt time (%) = 0 (0) +Other time (%) = 0.00019002 (9.20217) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.2743 Mbytes +Step Temp PotEng pe Press press + 2450 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 + 2460 2394.9564 -2027.829 -2027.829 15314.431 -15314.431 + 2470 2407.8988 -2029.1194 -2029.1194 14893.014 -14893.014 + 2480 2405.0352 -2029.4425 -2029.4425 13742.36 -13742.36 + 2490 2364.9067 -2027.3747 -2027.3747 13348.893 -13348.893 + 2500 2355.0464 -2027.3166 -2027.3166 14112.379 -14112.379 +Loop time of 0.12355 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.96094 Mbytes +Step Temp PotEng pe Press press + 2500 2355.0464 -2027.3166 -2027.3166 14112.379 -14112.379 + 2523 2355.0464 -2213.3154 -2213.3154 12789.519 -12789.519 +Loop time of 0.0520709 on 1 procs for 23 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2027.31662121 -2213.30142549 -2213.31535072 + Force two-norm initial, final = 69.1347 0.476562 + Force max component initial, final = 7.12686 0.0601429 + Final line search alpha, max atom move = 0.0792886 0.00476864 + Iterations, force evaluations = 23 46 + +Pair time (%) = 0.171269 (328.915) +Neigh time (%) = 0.00334787 (6.42946) +Comm time (%) = 0.000910997 (1.74953) +Outpt time (%) = 0.000351191 (0.674447) +Other time (%) = -0.123808 (-237.768) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14252 ave 14252 max 14252 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14252 +Ave neighs/atom = 27.8904 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.77021 Mbytes +Step Temp PotEng pe Press press + 2500 0 -2213.307 -2213.307 -3381.196 3381.196 + 2510 2.000438e-10 -2213.307 -2213.307 -3381.196 3381.196 + 2520 2.1933582e-09 -2213.307 -2213.307 -3381.1966 3381.1966 + 2530 1.0709544e-08 -2213.307 -2213.307 -3381.1992 3381.1992 + 2540 5.7560472e-08 -2213.307 -2213.307 -3381.2132 3381.2132 + 2550 2.262689e-07 -2213.3071 -2213.3071 -3381.264 3381.264 + 2560 1.0730612e-06 -2213.3076 -2213.3076 -3381.5175 3381.5175 + 2570 3.8266023e-06 -2213.3093 -2213.3093 -3382.3391 3382.3391 + 2580 1.3936068e-05 -2213.3154 -2213.3154 -3385.0517 3385.0517 + 2590 2.8634856e-05 -2213.3257 -2213.3257 -3384.7103 3384.7103 + 2600 2.0656217e-05 -2213.3335 -2213.3335 -3383.2154 3383.2154 + 2610 2.4277057e-06 -2213.3349 -2213.3349 -3384.7595 3384.7595 + 2620 7.7011958e-07 -2213.3364 -2213.3364 -3383.7771 3383.7771 + 2630 1.5066237e-07 -2213.3364 -2213.3364 -3383.4852 3383.4852 + 2640 7.8552198e-07 -2213.3369 -2213.3369 -3383.6319 3383.6319 + 2650 2.6112566e-08 -2213.3372 -2213.3372 -3383.4402 3383.4402 + 2660 2.0785205e-09 -2213.3373 -2213.3373 -3383.4058 3383.4058 + 2670 4.3920901e-08 -2213.3373 -2213.3373 -3383.4092 3383.4092 + 2675 9.2196853e-08 -2213.3373 -2213.3373 -3383.4054 3383.4054 +Loop time of 0.173265 on 1 procs for 175 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.30695658 -2213.33733372 -2213.3373445 + Force two-norm initial, final = 0.481258 0.0076581 + Force max component initial, final = 0.0519303 0.000537883 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 175 175 + +Pair time (%) = 0.156017 (90.0454) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00139618 (0.805806) +Outpt time (%) = 0.00114965 (0.663524) +Other time (%) = 0.0147021 (8.48532) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.77021 Mbytes +Step Temp PotEng pe Press press + 2675 0 -2213.3373 -2213.3373 -3383.4055 3383.4055 + 2676 4.1074149e-16 -2213.3373 -2213.3373 -3383.4055 3383.4055 +Loop time of 0.00206494 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.3373445 -2213.3373445 -2213.3373445 + Force two-norm initial, final = 0.0076581 0.0076581 + Force max component initial, final = 0.000537883 0.000537883 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00186396 (90.2667) +Neigh time (%) = 0 (0) +Comm time (%) = 1.71661e-05 (0.831313) +Outpt time (%) = 0 (0) +Other time (%) = 0.000183821 (8.90197) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.77021 Mbytes +Step Temp PotEng pe Press press + 2500 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 + 2510 2391.4652 -2027.8678 -2027.8678 15283.588 -15283.588 + 2520 2402.7061 -2029.3067 -2029.3067 14830.477 -14830.477 + 2530 2398.2796 -2029.7706 -2029.7706 13663.228 -13663.228 + 2540 2356.7527 -2027.8259 -2027.8259 13266.674 -13266.674 + 2550 2346.753 -2027.9392 -2027.9392 14026.791 -14026.791 +Loop time of 0.122875 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.45685 Mbytes +Step Temp PotEng pe Press press + 2550 2346.753 -2027.9392 -2027.9392 14026.791 -14026.791 + 2571 2346.753 -2213.2673 -2213.2673 12723.499 -12723.499 +Loop time of 0.0448701 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2027.93924176 -2213.25177421 -2213.26731374 + Force two-norm initial, final = 69.026 0.525215 + Force max component initial, final = 7.11239 0.0927091 + Final line search alpha, max atom move = 0.0831874 0.00771223 + Iterations, force evaluations = 21 38 + +Pair time (%) = 0.163606 (364.621) +Neigh time (%) = 0.00334001 (7.44372) +Comm time (%) = 0.000850677 (1.89587) +Outpt time (%) = 0.000330687 (0.736986) +Other time (%) = -0.123257 (-274.698) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14252 ave 14252 max 14252 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14252 +Ave neighs/atom = 27.8904 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 6.26612 Mbytes +Step Temp PotEng pe Press press + 2550 0 -2213.307 -2213.307 -3381.196 3381.196 + 2560 2.0004381e-10 -2213.307 -2213.307 -3381.196 3381.196 + 2570 2.1933605e-09 -2213.307 -2213.307 -3381.1966 3381.1966 + 2580 1.0709626e-08 -2213.307 -2213.307 -3381.1992 3381.1992 + 2590 5.7562489e-08 -2213.307 -2213.307 -3381.2132 3381.2132 + 2600 2.263089e-07 -2213.3071 -2213.3071 -3381.264 3381.264 + 2610 1.0737818e-06 -2213.3076 -2213.3076 -3381.5175 3381.5175 + 2620 3.8364628e-06 -2213.3093 -2213.3093 -3382.34 3382.34 + 2630 1.3866312e-05 -2213.3154 -2213.3154 -3385.0537 3385.0537 + 2640 2.5352756e-05 -2213.3255 -2213.3255 -3384.8339 3384.8339 + 2650 2.0933612e-05 -2213.3336 -2213.3336 -3383.4745 3383.4745 + 2660 1.0080976e-06 -2213.3364 -2213.3364 -3383.5712 3383.5712 + 2670 3.4125793e-07 -2213.3369 -2213.3369 -3383.2473 3383.2473 + 2680 7.4562127e-07 -2213.3373 -2213.3373 -3383.3021 3383.3021 + 2690 3.877937e-08 -2213.3374 -2213.3374 -3383.3951 3383.3951 + 2700 1.2156727e-08 -2213.3374 -2213.3374 -3383.3949 3383.3949 + 2708 3.2171841e-08 -2213.3374 -2213.3374 -3383.3866 3383.3866 +Loop time of 0.154698 on 1 procs for 158 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.30695658 -2213.33738455 -2213.33738579 + Force two-norm initial, final = 0.481258 0.0029054 + Force max component initial, final = 0.0519303 0.000564911 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 158 158 + +Pair time (%) = 0.1408 (91.0158) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00125074 (0.808507) +Outpt time (%) = 0.00101686 (0.657317) +Other time (%) = 0.0116308 (7.51838) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 6.26612 Mbytes +Step Temp PotEng pe Press press + 2708 0 -2213.3374 -2213.3374 -3383.3866 3383.3866 + 2709 5.9120627e-17 -2213.3374 -2213.3374 -3383.3866 3383.3866 +Loop time of 0.00211096 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738579 -2213.33738579 -2213.33738579 + Force two-norm initial, final = 0.0029054 0.0029054 + Force max component initial, final = 0.000564911 0.000564911 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00187016 (88.5927) +Neigh time (%) = 0 (0) +Comm time (%) = 1.57356e-05 (0.745426) +Outpt time (%) = 0 (0) +Other time (%) = 0.000225067 (10.6618) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 6.26612 Mbytes +Step Temp PotEng pe Press press + 2550 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 + 2560 2389.4145 -2027.8916 -2027.8916 15265.314 -15265.314 + 2570 2399.9341 -2029.4154 -2029.4154 14795.917 -14795.917 + 2580 2394.9514 -2029.9476 -2029.9476 13623.449 -13623.449 + 2590 2353.0258 -2028.0517 -2028.0517 13230.376 -13230.376 + 2600 2343.4006 -2028.2365 -2028.2365 13993.758 -13993.758 +Loop time of 0.122853 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.95276 Mbytes +Step Temp PotEng pe Press press + 2600 2343.4006 -2028.2365 -2028.2365 13993.758 -13993.758 + 2622 2343.4006 -2213.2972 -2213.2972 12713.264 -12713.264 +Loop time of 0.0492451 on 1 procs for 22 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2028.236535 -2213.27970832 -2213.29715986 + Force two-norm initial, final = 68.9784 0.771622 + Force max component initial, final = 7.10589 0.100533 + Final line search alpha, max atom move = 0.058782 0.00590951 + Iterations, force evaluations = 22 43 + +Pair time (%) = 0.167918 (340.983) +Neigh time (%) = 0.00331807 (6.73787) +Comm time (%) = 0.000881672 (1.79037) +Outpt time (%) = 0.000329018 (0.668122) +Other time (%) = -0.123201 (-250.18) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14252 ave 14252 max 14252 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14252 +Ave neighs/atom = 27.8904 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 6.76203 Mbytes +Step Temp PotEng pe Press press + 2600 0 -2213.307 -2213.307 -3381.196 3381.196 + 2610 2.0004389e-10 -2213.307 -2213.307 -3381.196 3381.196 + 2620 2.1933727e-09 -2213.307 -2213.307 -3381.1966 3381.1966 + 2630 1.071006e-08 -2213.307 -2213.307 -3381.1992 3381.1992 + 2640 5.7573255e-08 -2213.307 -2213.307 -3381.2132 3381.2132 + 2650 2.2652532e-07 -2213.3071 -2213.3071 -3381.264 3381.264 + 2660 1.0779463e-06 -2213.3076 -2213.3076 -3381.5179 3381.5179 + 2670 3.9142347e-06 -2213.3093 -2213.3093 -3382.3456 3382.3456 + 2680 1.5114392e-05 -2213.3155 -2213.3155 -3385.1063 3385.1063 + 2690 2.8625912e-05 -2213.3259 -2213.3259 -3384.668 3384.668 + 2700 1.8412754e-05 -2213.3334 -2213.3334 -3383.9654 3383.9654 + 2710 1.8345337e-06 -2213.3348 -2213.3348 -3385.9556 3385.9556 + 2720 9.1563462e-07 -2213.3366 -2213.3366 -3382.9311 3382.9311 + 2730 9.7301807e-08 -2213.3368 -2213.3368 -3383.5275 3383.5275 + 2740 6.4737197e-07 -2213.3371 -2213.3371 -3383.0593 3383.0593 + 2750 1.2298596e-09 -2213.3374 -2213.3374 -3383.3746 3383.3746 + 2760 8.3467142e-10 -2213.3374 -2213.3374 -3383.4042 3383.4042 + 2764 3.443713e-09 -2213.3374 -2213.3374 -3383.3987 3383.3987 +Loop time of 0.15987 on 1 procs for 164 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.30695658 -2213.33737717 -2213.3373776 + Force two-norm initial, final = 0.481258 0.00911981 + Force max component initial, final = 0.0519303 0.00251114 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 164 164 + +Pair time (%) = 0.145958 (91.2978) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0013268 (0.829924) +Outpt time (%) = 0.0010674 (0.667668) +Other time (%) = 0.011518 (7.20461) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 6.76203 Mbytes +Step Temp PotEng pe Press press + 2764 0 -2213.3374 -2213.3374 -3383.3987 3383.3987 + 2765 5.8250193e-16 -2213.3374 -2213.3374 -3383.3987 3383.3987 +Loop time of 0.00206184 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.3373776 -2213.3373776 -2213.3373776 + Force two-norm initial, final = 0.00911981 0.00911981 + Force max component initial, final = 0.00251114 0.00251114 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185919 (90.1711) +Neigh time (%) = 0 (0) +Comm time (%) = 1.69277e-05 (0.820999) +Outpt time (%) = 0 (0) +Other time (%) = 0.000185728 (9.00786) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 6.76203 Mbytes +Step Temp PotEng pe Press press + 2450 2364.6364 -2026.6897 -2026.6897 14214.301 -14214.301 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2450 2364.6364 -2026.6897 -2026.6897 14214.301 -14214.301 + 2460 2405.7822 -2030.219 -2030.219 14240.801 -14240.801 + 2470 2334.4086 -2026.3216 -2026.3216 13265.791 -13265.791 + 2480 2325.0637 -2026.4365 -2026.4365 11282.319 -11282.319 + 2490 2371.2478 -2030.1612 -2030.1612 11600.19 -11600.19 + 2500 2290.6469 -2025.4626 -2025.4626 14075.039 -14075.039 +Loop time of 0.123736 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 4.96912 Mbytes +Step Temp PotEng pe Press press + 2500 2290.6469 -2025.4626 -2025.4626 14075.039 -14075.039 + 2520 2290.6469 -2213.2185 -2213.2185 12340.847 -12340.847 +Loop time of 0.0424299 on 1 procs for 20 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2025.46264722 -2213.19693827 -2213.21848611 + Force two-norm initial, final = 69.8765 0.704414 + Force max component initial, final = 5.70526 0.106027 + Final line search alpha, max atom move = 0.04117 0.00436515 + Iterations, force evaluations = 20 35 + +Pair time (%) = 0.162781 (383.646) +Neigh time (%) = 0.00266933 (6.29116) +Comm time (%) = 0.000806332 (1.90038) +Outpt time (%) = 0.000327349 (0.771504) +Other time (%) = -0.124154 (-292.609) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14252 ave 14252 max 14252 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14252 +Ave neighs/atom = 27.8904 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 4.77839 Mbytes +Step Temp PotEng pe Press press + 2500 0 -2213.2814 -2213.2814 -3378.0814 3378.0814 + 2510 4.28497e-10 -2213.2814 -2213.2814 -3378.0816 3378.0816 + 2520 4.6979876e-09 -2213.2814 -2213.2814 -3378.0836 3378.0836 + 2530 2.2933574e-08 -2213.2814 -2213.2814 -3378.0927 3378.0927 + 2540 1.231136e-07 -2213.2815 -2213.2815 -3378.1426 3378.1426 + 2550 4.8161652e-07 -2213.2817 -2213.2817 -3378.3235 3378.3235 + 2560 2.2324026e-06 -2213.2828 -2213.2828 -3379.2231 3379.2231 + 2570 7.2388015e-06 -2213.2859 -2213.2859 -3382.1059 3382.1059 + 2580 1.5652445e-05 -2213.2928 -2213.2928 -3390.8481 3390.8481 + 2590 2.3898622e-05 -2213.3017 -2213.3017 -3386.8529 3386.8529 + 2600 5.6129071e-05 -2213.3264 -2213.3264 -3383.9269 3383.9269 + 2610 8.3039605e-06 -2213.3319 -2213.3319 -3373.9372 3373.9372 + 2620 4.6844991e-06 -2213.337 -2213.337 -3383.6312 3383.6312 + 2630 1.0350727e-07 -2213.3371 -2213.3371 -3382.6865 3382.6865 + 2640 2.6919698e-07 -2213.3372 -2213.3372 -3383.3026 3383.3026 + 2650 5.0464539e-07 -2213.3374 -2213.3374 -3383.5264 3383.5264 + 2660 2.2423524e-09 -2213.3374 -2213.3374 -3383.5381 3383.5381 + 2670 6.8531257e-09 -2213.3374 -2213.3374 -3383.3649 3383.3649 + 2672 1.1344528e-08 -2213.3374 -2213.3374 -3383.3957 3383.3957 +Loop time of 0.168498 on 1 procs for 172 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.2814196 -2213.337373 -2213.33737427 + Force two-norm initial, final = 0.704352 0.00621132 + Force max component initial, final = 0.083632 0.000505734 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 172 172 + +Pair time (%) = 0.153493 (91.0946) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00137806 (0.817849) +Outpt time (%) = 0.00115991 (0.68838) +Other time (%) = 0.0124674 (7.39913) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.77839 Mbytes +Step Temp PotEng pe Press press + 2672 0 -2213.3374 -2213.3374 -3383.3957 3383.3957 + 2680 1.865927e-14 -2213.3374 -2213.3374 -3383.3957 3383.3957 + 2690 2.3549925e-13 -2213.3374 -2213.3374 -3383.3957 3383.3957 + 2700 1.3080884e-12 -2213.3374 -2213.3374 -3383.3957 3383.3957 + 2710 6.7538123e-12 -2213.3374 -2213.3374 -3383.3958 3383.3958 + 2713 1.1259283e-11 -2213.3374 -2213.3374 -3383.3959 3383.3959 +Loop time of 0.0408039 on 1 procs for 41 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737427 -2213.33737428 -2213.33737428 + Force two-norm initial, final = 0.00621132 0.006196 + Force max component initial, final = 0.000505734 0.000504113 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 41 41 + +Pair time (%) = 0.0372348 (91.253) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000338554 (0.829711) +Outpt time (%) = 0.000272036 (0.66669) +Other time (%) = 0.00295854 (7.25062) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.77839 Mbytes +Step Temp PotEng pe Press press + 2500 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 + 2510 2391.9043 -2027.8647 -2027.8647 15287.156 -15287.156 + 2520 2403.9271 -2029.2805 -2029.2805 14842.762 -14842.762 + 2530 2400.4681 -2029.6971 -2029.6971 13687.095 -13687.095 + 2540 2360.0551 -2027.687 -2027.687 13302.522 -13302.522 + 2550 2351.1189 -2027.7146 -2027.7146 14075.035 -14075.035 +Loop time of 0.123728 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.46503 Mbytes +Step Temp PotEng pe Press press + 2550 2351.1189 -2027.7146 -2027.7146 14075.035 -14075.035 + 2571 2351.1189 -2213.2662 -2213.2662 12756.035 -12756.035 +Loop time of 0.0460532 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2027.71457352 -2213.25268374 -2213.26622677 + Force two-norm initial, final = 69.075 0.345064 + Force max component initial, final = 7.11859 0.0373438 + Final line search alpha, max atom move = 0.0502217 0.00187547 + Iterations, force evaluations = 21 39 + +Pair time (%) = 0.200899 (436.233) +Neigh time (%) = 0.00337267 (7.32342) +Comm time (%) = 0.00119877 (2.60301) +Outpt time (%) = 0.000601053 (1.30513) +Other time (%) = -0.160018 (-347.465) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14252 ave 14252 max 14252 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14252 +Ave neighs/atom = 27.8904 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.2743 Mbytes +Step Temp PotEng pe Press press + 2550 0 -2213.2814 -2213.2814 -3378.0814 3378.0814 + 2560 4.2849711e-10 -2213.2814 -2213.2814 -3378.0816 3378.0816 + 2570 4.6980057e-09 -2213.2814 -2213.2814 -3378.0836 3378.0836 + 2580 2.293422e-08 -2213.2814 -2213.2814 -3378.0927 3378.0927 + 2590 1.2312959e-07 -2213.2815 -2213.2815 -3378.1426 3378.1426 + 2600 4.819363e-07 -2213.2817 -2213.2817 -3378.3235 3378.3235 + 2610 2.2384021e-06 -2213.2828 -2213.2828 -3379.224 3379.224 + 2620 7.338941e-06 -2213.286 -2213.286 -3382.1198 3382.1198 + 2630 1.62018e-05 -2213.2929 -2213.2929 -3390.9425 3390.9425 + 2640 2.1792598e-05 -2213.3015 -2213.3015 -3387.1555 3387.1555 + 2650 5.0838057e-05 -2213.3251 -2213.3251 -3386.205 3386.205 + 2660 5.2914378e-06 -2213.3336 -2213.3336 -3378.1742 3378.1742 + 2670 2.7579786e-06 -2213.3371 -2213.3371 -3383.3033 3383.3033 + 2680 6.738777e-08 -2213.3372 -2213.3372 -3382.8455 3382.8455 + 2690 1.8463294e-07 -2213.3372 -2213.3372 -3383.2776 3383.2776 + 2700 3.018692e-07 -2213.3374 -2213.3374 -3383.6001 3383.6001 + 2708 2.9423882e-10 -2213.3374 -2213.3374 -3383.4866 3383.4866 +Loop time of 0.15756 on 1 procs for 158 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.2814196 -2213.33737312 -2213.33737321 + Force two-norm initial, final = 0.704352 0.00979109 + Force max component initial, final = 0.083632 0.000808431 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 158 158 + +Pair time (%) = 0.140952 (89.4594) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00127077 (0.806531) +Outpt time (%) = 0.00102997 (0.653699) +Other time (%) = 0.014307 (9.08036) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.2743 Mbytes +Step Temp PotEng pe Press press + 2708 0 -2213.3374 -2213.3374 -3383.4866 3383.4866 + 2709 6.7141083e-16 -2213.3374 -2213.3374 -3383.4866 3383.4866 +Loop time of 0.00212097 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737321 -2213.33737321 -2213.33737321 + Force two-norm initial, final = 0.00979109 0.00979109 + Force max component initial, final = 0.000808431 0.000808431 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00189018 (89.1187) +Neigh time (%) = 0 (0) +Comm time (%) = 1.62125e-05 (0.764388) +Outpt time (%) = 0 (0) +Other time (%) = 0.000214577 (10.1169) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.2743 Mbytes +Step Temp PotEng pe Press press + 2550 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 + 2560 2391.6764 -2027.8669 -2027.8669 15285.212 -15285.212 + 2570 2403.4434 -2029.2934 -2029.2934 14837.556 -14837.556 + 2580 2399.6464 -2029.7269 -2029.7269 13678.086 -13678.086 + 2590 2358.8034 -2027.74 -2027.74 13289.325 -13289.325 + 2600 2349.4116 -2027.8013 -2027.8013 14056.515 -14056.515 +Loop time of 0.123467 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.96094 Mbytes +Step Temp PotEng pe Press press + 2600 2349.4116 -2027.8013 -2027.8013 14056.515 -14056.515 + 2621 2349.4116 -2213.2668 -2213.2668 12744.08 -12744.08 +Loop time of 0.0459111 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2027.80126767 -2213.2547417 -2213.26682443 + Force two-norm initial, final = 69.0563 0.430468 + Force max component initial, final = 7.11621 0.0352718 + Final line search alpha, max atom move = 0.0625 0.00220449 + Iterations, force evaluations = 21 39 + +Pair time (%) = 0.165205 (359.837) +Neigh time (%) = 0.00334215 (7.27962) +Comm time (%) = 0.000854969 (1.86223) +Outpt time (%) = 0.00033617 (0.73222) +Other time (%) = -0.123827 (-269.712) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14252 ave 14252 max 14252 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14252 +Ave neighs/atom = 27.8904 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.77021 Mbytes +Step Temp PotEng pe Press press + 2600 0 -2213.2814 -2213.2814 -3378.0814 3378.0814 + 2610 4.2849718e-10 -2213.2814 -2213.2814 -3378.0816 3378.0816 + 2620 4.6980157e-09 -2213.2814 -2213.2814 -3378.0836 3378.0836 + 2630 2.293458e-08 -2213.2814 -2213.2814 -3378.0927 3378.0927 + 2640 1.2313848e-07 -2213.2815 -2213.2815 -3378.1426 3378.1426 + 2650 4.8211426e-07 -2213.2817 -2213.2817 -3378.3236 3378.3236 + 2660 2.2417512e-06 -2213.2828 -2213.2828 -3379.2246 3379.2246 + 2670 7.3963769e-06 -2213.286 -2213.286 -3382.1277 3382.1277 + 2680 1.6617504e-05 -2213.2929 -2213.2929 -3390.9999 3390.9999 + 2690 2.1477775e-05 -2213.3015 -2213.3015 -3387.2029 3387.2029 + 2700 4.9736341e-05 -2213.325 -2213.325 -3386.627 3386.627 + 2710 6.6750642e-06 -2213.3355 -2213.3355 -3383.608 3383.608 + 2720 6.6080341e-07 -2213.3356 -2213.3356 -3383.0167 3383.0167 + 2730 1.0729542e-06 -2213.3361 -2213.3361 -3383.1093 3383.1093 + 2740 3.0952747e-06 -2213.3366 -2213.3366 -3380.4717 3380.4717 + 2750 4.0449443e-08 -2213.3372 -2213.3372 -3383.5972 3383.5972 + 2760 1.4355476e-07 -2213.3372 -2213.3372 -3383.818 3383.818 + 2770 4.0105041e-08 -2213.3373 -2213.3373 -3383.8321 3383.8321 + 2772 1.1653733e-07 -2213.3374 -2213.3374 -3383.4539 3383.4539 +Loop time of 0.170999 on 1 procs for 172 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.2814196 -2213.33734721 -2213.33735984 + Force two-norm initial, final = 0.704352 0.00926319 + Force max component initial, final = 0.083632 0.000866226 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 172 172 + +Pair time (%) = 0.153544 (89.7921) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00142694 (0.83447) +Outpt time (%) = 0.00115705 (0.676638) +Other time (%) = 0.0148714 (8.69675) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.77021 Mbytes +Step Temp PotEng pe Press press + 2772 0 -2213.3374 -2213.3374 -3383.4539 3383.4539 + 2773 6.0096295e-16 -2213.3374 -2213.3374 -3383.4539 3383.4539 +Loop time of 0.0021441 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33735984 -2213.33735984 -2213.33735984 + Force two-norm initial, final = 0.00926319 0.00926319 + Force max component initial, final = 0.000866226 0.000866226 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00187325 (87.368) +Neigh time (%) = 0 (0) +Comm time (%) = 1.69277e-05 (0.789503) +Outpt time (%) = 0 (0) +Other time (%) = 0.000253916 (11.8425) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.77021 Mbytes +Step Temp PotEng pe Press press + 2500 2290.6469 -2025.4626 -2025.4626 14075.039 -14075.039 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2500 2290.6469 -2025.4626 -2025.4626 14075.039 -14075.039 + 2510 2297.5821 -2026.5091 -2026.5091 14073.29 -14073.29 + 2520 2445.8237 -2036.8214 -2036.8214 14432.071 -14432.071 + 2530 2500.8478 -2041.1155 -2041.1155 14997.267 -14997.267 + 2540 2359.903 -2032.6103 -2032.6103 16172.382 -16172.382 + 2550 2345.8682 -2032.5017 -2032.5017 15431.88 -15431.88 +Loop time of 0.12265 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 4.96912 Mbytes +Step Temp PotEng pe Press press + 2550 2345.8682 -2032.5017 -2032.5017 15431.88 -15431.88 + 2572 2345.8682 -2213.3 -2213.3 12723.956 -12723.956 +Loop time of 0.0544801 on 1 procs for 22 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2032.50174972 -2213.281521 -2213.2999915 + Force two-norm initial, final = 69.4604 0.53269 + Force max component initial, final = 6.53395 0.0661065 + Final line search alpha, max atom move = 0.061769 0.00408333 + Iterations, force evaluations = 22 48 + +Pair time (%) = 0.173529 (318.518) +Neigh time (%) = 0.00266075 (4.8839) +Comm time (%) = 0.000895739 (1.64416) +Outpt time (%) = 0.000337839 (0.620115) +Other time (%) = -0.122943 (-225.666) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 4.77839 Mbytes +Step Temp PotEng pe Press press + 2550 0 -2213.2185 -2213.2185 -3391.4696 3391.4696 + 2560 4.2857314e-10 -2213.2185 -2213.2185 -3391.4697 3391.4697 + 2570 4.6990197e-09 -2213.2185 -2213.2185 -3391.47 3391.47 + 2580 2.2943412e-08 -2213.2185 -2213.2185 -3391.4717 3391.4717 + 2590 1.2329819e-07 -2213.2186 -2213.2186 -3391.4807 3391.4807 + 2600 4.8443616e-07 -2213.2188 -2213.2188 -3391.5134 3391.5134 + 2610 2.2919229e-06 -2213.2199 -2213.2199 -3391.6741 3391.6741 + 2620 8.0958711e-06 -2213.2234 -2213.2234 -3392.1675 3392.1675 + 2630 2.8196929e-05 -2213.2357 -2213.2357 -3393.3947 3393.3947 + 2640 5.9722666e-05 -2213.2592 -2213.2592 -3392.3116 3392.3116 + 2650 0.00012798093 -2213.3163 -2213.3163 -3384.5281 3384.5281 + 2660 3.4246317e-06 -2213.333 -2213.333 -3381.4695 3381.4695 + 2670 1.3404307e-06 -2213.336 -2213.336 -3383.8129 3383.8129 + 2680 1.5076722e-06 -2213.3365 -2213.3365 -3383.4983 3383.4983 + 2690 6.1239695e-07 -2213.337 -2213.337 -3383.0948 3383.0948 + 2700 1.0311296e-07 -2213.3371 -2213.3371 -3383.4367 3383.4367 + 2710 2.6294704e-07 -2213.3372 -2213.3372 -3383.6036 3383.6036 + 2720 1.6904733e-08 -2213.3373 -2213.3373 -3383.4221 3383.4221 + 2730 9.6147927e-08 -2213.3373 -2213.3373 -3383.3538 3383.3538 + 2731 1.1665408e-07 -2213.3374 -2213.3374 -3383.3828 3383.3828 +Loop time of 0.175804 on 1 procs for 181 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.21848611 -2213.33733904 -2213.33735066 + Force two-norm initial, final = 0.704414 0.00829722 + Force max component initial, final = 0.106027 0.000918142 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 181 181 + +Pair time (%) = 0.161448 (91.834) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0014534 (0.826715) +Outpt time (%) = 0.00121784 (0.692727) +Other time (%) = 0.0116849 (6.64654) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.77839 Mbytes +Step Temp PotEng pe Press press + 2731 0 -2213.3374 -2213.3374 -3383.3828 3383.3828 + 2732 4.8216053e-16 -2213.3374 -2213.3374 -3383.3828 3383.3828 +Loop time of 0.00207591 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33735066 -2213.33735066 -2213.33735066 + Force two-norm initial, final = 0.00829722 0.00829722 + Force max component initial, final = 0.000918142 0.000918142 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00187492 (90.3181) +Neigh time (%) = 0 (0) +Comm time (%) = 1.62125e-05 (0.780981) +Outpt time (%) = 0 (0) +Other time (%) = 0.000184774 (8.90088) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.77839 Mbytes +Step Temp PotEng pe Press press + 2550 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 + 2560 2388.4936 -2027.9003 -2027.9003 15257.446 -15257.446 + 2570 2397.9433 -2029.4677 -2029.4677 14774.602 -14774.602 + 2580 2391.4516 -2030.0708 -2030.0708 13585.461 -13585.461 + 2590 2347.5405 -2028.2768 -2028.2768 13172.655 -13172.655 + 2600 2335.735 -2028.6136 -2028.6136 13910.482 -13910.482 +Loop time of 0.123124 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.46503 Mbytes +Step Temp PotEng pe Press press + 2600 2335.735 -2028.6136 -2028.6136 13910.482 -13910.482 + 2622 2335.735 -2213.2971 -2213.2971 12658.902 -12658.902 +Loop time of 0.048476 on 1 procs for 22 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2028.61364284 -2213.2801924 -2213.29711694 + Force two-norm initial, final = 68.8949 0.587498 + Force max component initial, final = 7.09529 0.155853 + Final line search alpha, max atom move = 0.0793552 0.0123677 + Iterations, force evaluations = 22 42 + +Pair time (%) = 0.167382 (345.289) +Neigh time (%) = 0.00333691 (6.88363) +Comm time (%) = 0.000886202 (1.82813) +Outpt time (%) = 0.000329733 (0.680199) +Other time (%) = -0.123459 (-254.681) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14252 ave 14252 max 14252 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14252 +Ave neighs/atom = 27.8904 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.2743 Mbytes +Step Temp PotEng pe Press press + 2600 0 -2213.2185 -2213.2185 -3391.4696 3391.4696 + 2610 4.2857313e-10 -2213.2185 -2213.2185 -3391.4697 3391.4697 + 2620 4.6990181e-09 -2213.2185 -2213.2185 -3391.47 3391.47 + 2630 2.2943353e-08 -2213.2185 -2213.2185 -3391.4717 3391.4717 + 2640 1.2329674e-07 -2213.2186 -2213.2186 -3391.4807 3391.4807 + 2650 4.8440832e-07 -2213.2188 -2213.2188 -3391.5134 3391.5134 + 2660 2.291499e-06 -2213.2199 -2213.2199 -3391.674 3391.674 + 2670 8.0962066e-06 -2213.2234 -2213.2234 -3392.1675 3392.1675 + 2680 2.8821882e-05 -2213.2358 -2213.2358 -3393.3958 3393.3958 + 2690 6.1741045e-05 -2213.2599 -2213.2599 -3392.2466 3392.2466 + 2700 0.00012228753 -2213.3156 -2213.3156 -3384.7012 3384.7012 + 2710 2.4826137e-06 -2213.3358 -2213.3358 -3383.1849 3383.1849 + 2720 8.1166879e-07 -2213.3368 -2213.3368 -3383.6126 3383.6126 + 2730 5.1676527e-08 -2213.3368 -2213.3368 -3383.2406 3383.2406 + 2740 1.9675341e-07 -2213.337 -2213.337 -3383.5085 3383.5085 + 2750 3.9528118e-07 -2213.3372 -2213.3372 -3383.2476 3383.2476 + 2760 9.6863037e-08 -2213.3373 -2213.3373 -3383.4148 3383.4148 + 2770 1.2787633e-08 -2213.3374 -2213.3374 -3383.4065 3383.4065 + 2780 4.255753e-08 -2213.3374 -2213.3374 -3383.4298 3383.4298 + 2790 3.9710187e-09 -2213.3374 -2213.3374 -3383.4071 3383.4071 + 2792 7.5235864e-09 -2213.3374 -2213.3374 -3383.399 3383.399 +Loop time of 0.187818 on 1 procs for 192 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.21848611 -2213.33738042 -2213.3373814 + Force two-norm initial, final = 0.704414 0.00369624 + Force max component initial, final = 0.106027 0.00031366 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 192 192 + +Pair time (%) = 0.171157 (91.1292) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00154519 (0.822706) +Outpt time (%) = 0.00127816 (0.680532) +Other time (%) = 0.0138376 (7.36754) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.2743 Mbytes +Step Temp PotEng pe Press press + 2792 0 -2213.3374 -2213.3374 -3383.399 3383.399 + 2800 6.6076545e-15 -2213.3374 -2213.3374 -3383.399 3383.399 + 2810 8.3397064e-14 -2213.3374 -2213.3374 -3383.399 3383.399 + 2820 4.6328533e-13 -2213.3374 -2213.3374 -3383.399 3383.399 + 2830 2.3933079e-12 -2213.3374 -2213.3374 -3383.399 3383.399 + 2840 1.0114822e-11 -2213.3374 -2213.3374 -3383.399 3383.399 + 2850 4.5798886e-11 -2213.3374 -2213.3374 -3383.399 3383.399 + 2860 1.7768167e-10 -2213.3374 -2213.3374 -3383.3989 3383.3989 + 2870 7.021824e-10 -2213.3374 -2213.3374 -3383.3987 3383.3987 + 2880 2.2862284e-09 -2213.3374 -2213.3374 -3383.3979 3383.3979 + 2890 6.7949227e-09 -2213.3374 -2213.3374 -3383.3941 3383.3941 + 2900 4.7472014e-12 -2213.3374 -2213.3374 -3383.3922 3383.3922 + 2910 1.1826612e-10 -2213.3374 -2213.3374 -3383.3929 3383.3929 + 2920 3.1472474e-10 -2213.3374 -2213.3374 -3383.3873 3383.3873 + 2930 5.9187274e-11 -2213.3374 -2213.3374 -3383.3955 3383.3955 + 2940 2.7311099e-13 -2213.3374 -2213.3374 -3383.395 3383.395 + 2941 3.9391473e-13 -2213.3374 -2213.3374 -3383.395 3383.395 +Loop time of 0.144749 on 1 procs for 149 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.3373814 -2213.3373891 -2213.3373891 + Force two-norm initial, final = 0.00369624 4.78355e-05 + Force max component initial, final = 0.00031366 3.90336e-06 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 149 149 + +Pair time (%) = 0.132182 (91.3184) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00119662 (0.826689) +Outpt time (%) = 0.00100851 (0.696731) +Other time (%) = 0.0103614 (7.15821) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.2743 Mbytes +Step Temp PotEng pe Press press + 2600 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 + 2610 2384.1454 -2027.948 -2027.948 15219.15 -15219.15 + 2620 2391.2819 -2029.7016 -2029.7016 14695.246 -14695.246 + 2630 2382.6674 -2030.4898 -2030.4898 13482.85 -13482.85 + 2640 2336.9747 -2028.861 -2028.861 13065.007 -13065.007 + 2650 2325.2127 -2029.4158 -2029.4158 13801.209 -13801.209 +Loop time of 0.123106 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.96094 Mbytes +Step Temp PotEng pe Press press + 2650 2325.2127 -2029.4158 -2029.4158 13801.209 -13801.209 + 2670 2325.2127 -2213.2674 -2213.2674 12581.173 -12581.173 +Loop time of 0.0421751 on 1 procs for 20 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2029.41575469 -2213.2488983 -2213.26741921 + Force two-norm initial, final = 68.7534 0.613231 + Force max component initial, final = 7.07645 0.0841613 + Final line search alpha, max atom move = 0.0726548 0.00611472 + Iterations, force evaluations = 20 35 + +Pair time (%) = 0.291525 (691.227) +Neigh time (%) = 0.00333023 (7.89621) +Comm time (%) = 0.00199842 (4.7384) +Outpt time (%) = 0.00134039 (3.17816) +Other time (%) = -0.256019 (-607.04) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.77021 Mbytes +Step Temp PotEng pe Press press + 2650 0 -2213.2185 -2213.2185 -3391.4696 3391.4696 + 2660 4.2857304e-10 -2213.2185 -2213.2185 -3391.4697 3391.4697 + 2670 4.6990044e-09 -2213.2185 -2213.2185 -3391.47 3391.47 + 2680 2.2942865e-08 -2213.2185 -2213.2185 -3391.4717 3391.4717 + 2690 1.2328464e-07 -2213.2186 -2213.2186 -3391.4807 3391.4807 + 2700 4.8416531e-07 -2213.2188 -2213.2188 -3391.5134 3391.5134 + 2710 2.2868411e-06 -2213.2199 -2213.2199 -3391.6739 3391.6739 + 2720 8.0104623e-06 -2213.2234 -2213.2234 -3392.1658 3392.1658 + 2730 2.7362839e-05 -2213.2356 -2213.2356 -3393.3883 3393.3883 + 2740 6.287476e-05 -2213.2593 -2213.2593 -3392.2855 3392.2855 + 2750 0.00013050831 -2213.3165 -2213.3165 -3384.5272 3384.5272 + 2760 3.2489048e-06 -2213.3355 -2213.3355 -3382.6972 3382.6972 + 2770 1.1170246e-06 -2213.3366 -2213.3366 -3383.7739 3383.7739 + 2780 6.0268749e-08 -2213.3367 -2213.3367 -3383.2666 3383.2666 + 2790 2.5905493e-07 -2213.3368 -2213.3368 -3383.5637 3383.5637 + 2800 6.5736836e-07 -2213.3372 -2213.3372 -3383.4019 3383.4019 + 2810 1.5935503e-07 -2213.3373 -2213.3373 -3383.5421 3383.5421 + 2820 1.6882122e-08 -2213.3374 -2213.3374 -3383.3716 3383.3716 + 2825 3.4641151e-08 -2213.3374 -2213.3374 -3383.383 3383.383 +Loop time of 0.169769 on 1 procs for 175 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.21848611 -2213.33736129 -2213.33736551 + Force two-norm initial, final = 0.704414 0.00713556 + Force max component initial, final = 0.106027 0.000681092 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 175 175 + +Pair time (%) = 0.156029 (91.9065) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00142956 (0.84206) +Outpt time (%) = 0.00116014 (0.683366) +Other time (%) = 0.0111506 (6.5681) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.77021 Mbytes +Step Temp PotEng pe Press press + 2825 0 -2213.3374 -2213.3374 -3383.383 3383.383 + 2826 3.5660113e-16 -2213.3374 -2213.3374 -3383.383 3383.383 +Loop time of 0.00209379 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33736551 -2213.33736551 -2213.33736551 + Force two-norm initial, final = 0.00713556 0.00713556 + Force max component initial, final = 0.000681092 0.000681092 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00186181 (88.9205) +Neigh time (%) = 0 (0) +Comm time (%) = 1.38283e-05 (0.660442) +Outpt time (%) = 0 (0) +Other time (%) = 0.000218153 (10.419) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.77021 Mbytes +Step Temp PotEng pe Press press + 2550 2345.8682 -2032.5017 -2032.5017 15431.88 -15431.88 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2550 2345.8682 -2032.5017 -2032.5017 15431.88 -15431.88 + 2560 2383.8815 -2036.3159 -2036.3159 14440.241 -14440.241 + 2570 2377.7616 -2037.2229 -2037.2229 13761.07 -13761.07 + 2580 2281.2512 -2032.055 -2032.055 14922.039 -14922.039 + 2590 2279.0532 -2032.9481 -2032.9481 13609.845 -13609.845 + 2600 2203.5753 -2028.7603 -2028.7603 12536.748 -12536.748 +Loop time of 0.122778 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 4.96912 Mbytes +Step Temp PotEng pe Press press + 2600 2203.5753 -2028.7603 -2028.7603 12536.748 -12536.748 + 2623 2203.5753 -2213.3129 -2213.3129 11749.262 -11749.262 +Loop time of 0.0610392 on 1 procs for 23 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2028.76028029 -2213.29229062 -2213.31286621 + Force two-norm initial, final = 69.4409 0.558296 + Force max component initial, final = 5.78926 0.0508422 + Final line search alpha, max atom move = 0.0827779 0.00420861 + Iterations, force evaluations = 23 56 + +Pair time (%) = 0.179371 (293.862) +Neigh time (%) = 0.00331712 (5.4344) +Comm time (%) = 0.000988007 (1.61864) +Outpt time (%) = 0.00032711 (0.535902) +Other time (%) = -0.122964 (-201.451) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 4.77839 Mbytes +Step Temp PotEng pe Press press + 2600 0 -2213.3 -2213.3 -3387.6237 3387.6237 + 2610 2.4508625e-10 -2213.3 -2213.3 -3387.6237 3387.6237 + 2620 2.6872e-09 -2213.3 -2213.3 -3387.6238 3387.6238 + 2630 1.3120345e-08 -2213.3 -2213.3 -3387.6239 3387.6239 + 2640 7.0503834e-08 -2213.3 -2213.3 -3387.6246 3387.6246 + 2650 2.7693889e-07 -2213.3002 -2213.3002 -3387.6269 3387.6269 + 2660 1.3084908e-06 -2213.3008 -2213.3008 -3387.6365 3387.6365 + 2670 4.6032699e-06 -2213.3028 -2213.3028 -3387.637 3387.637 + 2680 1.5866951e-05 -2213.3095 -2213.3095 -3387.1443 3387.1443 + 2690 3.2229477e-05 -2213.3216 -2213.3216 -3385.2567 3385.2567 + 2700 2.428763e-05 -2213.3322 -2213.3322 -3383.4871 3383.4871 + 2710 9.3349402e-07 -2213.3354 -2213.3354 -3383.5837 3383.5837 + 2720 4.6874582e-07 -2213.3366 -2213.3366 -3383.1263 3383.1263 + 2730 7.8330935e-08 -2213.3367 -2213.3367 -3383.2967 3383.2967 + 2740 6.6027574e-07 -2213.3371 -2213.3371 -3383.1516 3383.1516 + 2750 9.842225e-10 -2213.3374 -2213.3374 -3383.2976 3383.2976 + 2754 7.2959846e-09 -2213.3374 -2213.3374 -3383.3534 3383.3534 +Loop time of 0.151464 on 1 procs for 154 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.2999915 -2213.33736809 -2213.3373689 + Force two-norm initial, final = 0.53269 0.00745074 + Force max component initial, final = 0.0661065 0.000838494 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 154 154 + +Pair time (%) = 0.137602 (90.8482) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00122356 (0.807825) +Outpt time (%) = 0.0010128 (0.668675) +Other time (%) = 0.0116253 (7.67528) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.77839 Mbytes +Step Temp PotEng pe Press press + 2754 0 -2213.3374 -2213.3374 -3383.3534 3383.3534 + 2755 3.8879869e-16 -2213.3374 -2213.3374 -3383.3534 3383.3534 +Loop time of 0.00206494 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.3373689 -2213.3373689 -2213.3373689 + Force two-norm initial, final = 0.00745074 0.00745074 + Force max component initial, final = 0.000838494 0.000838494 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.001863 (90.2205) +Neigh time (%) = 0 (0) +Comm time (%) = 1.62125e-05 (0.785129) +Outpt time (%) = 0 (0) +Other time (%) = 0.000185728 (8.99434) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.77839 Mbytes +Step Temp PotEng pe Press press + 2600 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 + 2610 2390.5484 -2027.8819 -2027.8819 15274.824 -15274.824 + 2620 2402.5913 -2029.3501 -2029.3501 14823.775 -14823.775 + 2630 2399.5313 -2029.7853 -2029.7853 13673.663 -13673.663 + 2640 2359.9121 -2027.7585 -2027.7585 13303.975 -13303.975 + 2650 2352.5671 -2027.7624 -2027.7624 14093.988 -14093.988 +Loop time of 0.123086 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.46503 Mbytes +Step Temp PotEng pe Press press + 2650 2352.5671 -2027.7624 -2027.7624 14093.988 -14093.988 + 2671 2352.5671 -2213.2666 -2213.2666 12765.573 -12765.573 +Loop time of 0.0459139 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2027.76240735 -2213.25376541 -2213.26663661 + Force two-norm initial, final = 69.0807 0.382703 + Force max component initial, final = 7.11891 0.0337521 + Final line search alpha, max atom move = 0.0577793 0.00195017 + Iterations, force evaluations = 21 39 + +Pair time (%) = 0.164838 (359.015) +Neigh time (%) = 0.00331068 (7.21062) +Comm time (%) = 0.00084877 (1.84861) +Outpt time (%) = 0.00033021 (0.719193) +Other time (%) = -0.123414 (-268.794) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14252 ave 14252 max 14252 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14252 +Ave neighs/atom = 27.8904 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.2743 Mbytes +Step Temp PotEng pe Press press + 2650 0 -2213.3 -2213.3 -3387.6237 3387.6237 + 2660 2.450862e-10 -2213.3 -2213.3 -3387.6237 3387.6237 + 2670 2.6871922e-09 -2213.3 -2213.3 -3387.6238 3387.6238 + 2680 1.3120067e-08 -2213.3 -2213.3 -3387.6239 3387.6239 + 2690 7.0496923e-08 -2213.3 -2213.3 -3387.6246 3387.6246 + 2700 2.7679926e-07 -2213.3002 -2213.3002 -3387.6269 3387.6269 + 2710 1.3057438e-06 -2213.3008 -2213.3008 -3387.6365 3387.6365 + 2720 4.5475339e-06 -2213.3028 -2213.3028 -3387.6371 3387.6371 + 2730 1.4607166e-05 -2213.3093 -2213.3093 -3387.1653 3387.1653 + 2740 2.7921911e-05 -2213.3206 -2213.3206 -3385.382 3385.382 + 2750 2.6972794e-05 -2213.3324 -2213.3324 -3383.483 3383.483 + 2760 8.336847e-07 -2213.3363 -2213.3363 -3383.213 3383.213 + 2770 2.5577174e-07 -2213.3367 -2213.3367 -3383.1938 3383.1938 + 2780 8.5649536e-07 -2213.3372 -2213.3372 -3383.1789 3383.1789 + 2790 1.4850095e-08 -2213.3374 -2213.3374 -3383.3921 3383.3921 + 2800 3.9212672e-09 -2213.3374 -2213.3374 -3383.3707 3383.3707 + 2810 1.54076e-08 -2213.3374 -2213.3374 -3383.3708 3383.3708 + 2813 1.2746338e-08 -2213.3374 -2213.3374 -3383.3895 3383.3895 +Loop time of 0.158753 on 1 procs for 163 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.2999915 -2213.33738491 -2213.33738525 + Force two-norm initial, final = 0.53269 0.00356462 + Force max component initial, final = 0.0661065 0.000444652 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 163 163 + +Pair time (%) = 0.145135 (91.4222) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00130677 (0.823148) +Outpt time (%) = 0.0010829 (0.682127) +Other time (%) = 0.0112278 (7.07253) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.2743 Mbytes +Step Temp PotEng pe Press press + 2813 0 -2213.3374 -2213.3374 -3383.3895 3383.3895 + 2814 8.8992284e-17 -2213.3374 -2213.3374 -3383.3895 3383.3895 +Loop time of 0.00206304 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738525 -2213.33738525 -2213.33738525 + Force two-norm initial, final = 0.00356462 0.00356462 + Force max component initial, final = 0.000444652 0.000444652 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.001863 (90.3039) +Neigh time (%) = 0 (0) +Comm time (%) = 1.54972e-05 (0.751185) +Outpt time (%) = 0 (0) +Other time (%) = 0.000184536 (8.94487) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.2743 Mbytes +Step Temp PotEng pe Press press + 2650 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 + 2660 2394.1745 -2027.8414 -2027.8414 15306.873 -15306.873 + 2670 2408.0038 -2029.1555 -2029.1555 14888.874 -14888.874 + 2680 2406.6817 -2029.443 -2029.443 13756.99 -13756.99 + 2690 2368.7608 -2027.2814 -2027.2814 13393.141 -13393.141 + 2700 2361.9297 -2027.0919 -2027.0919 14191.093 -14191.093 +Loop time of 0.122911 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.96094 Mbytes +Step Temp PotEng pe Press press + 2700 2361.9297 -2027.0919 -2027.0919 14191.093 -14191.093 + 2722 2361.9297 -2213.3094 -2213.3094 12834.701 -12834.701 +Loop time of 0.0502508 on 1 procs for 22 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2027.09190445 -2213.29540428 -2213.30940628 + Force two-norm initial, final = 69.2002 0.328711 + Force max component initial, final = 7.13475 0.0555882 + Final line search alpha, max atom move = 0.0525833 0.00292301 + Iterations, force evaluations = 22 44 + +Pair time (%) = 0.168921 (336.157) +Neigh time (%) = 0.0033226 (6.61204) +Comm time (%) = 0.000902176 (1.79535) +Outpt time (%) = 0.000335932 (0.668511) +Other time (%) = -0.123231 (-245.233) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14252 ave 14252 max 14252 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14252 +Ave neighs/atom = 27.8904 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.77021 Mbytes +Step Temp PotEng pe Press press + 2700 0 -2213.3 -2213.3 -3387.6237 3387.6237 + 2710 2.4508618e-10 -2213.3 -2213.3 -3387.6237 3387.6237 + 2720 2.6871884e-09 -2213.3 -2213.3 -3387.6238 3387.6238 + 2730 1.3119933e-08 -2213.3 -2213.3 -3387.6239 3387.6239 + 2740 7.0493634e-08 -2213.3 -2213.3 -3387.6246 3387.6246 + 2750 2.7673431e-07 -2213.3002 -2213.3002 -3387.6269 3387.6269 + 2760 1.3045944e-06 -2213.3008 -2213.3008 -3387.6365 3387.6365 + 2770 4.5331206e-06 -2213.3028 -2213.3028 -3387.6371 3387.6371 + 2780 1.4732586e-05 -2213.3093 -2213.3093 -3387.1651 3387.1651 + 2790 3.0020108e-05 -2213.3209 -2213.3209 -3385.3487 3385.3487 + 2800 2.7928761e-05 -2213.3324 -2213.3324 -3383.3436 3383.3436 + 2810 1.1127274e-06 -2213.3356 -2213.3356 -3382.5663 3382.5663 + 2820 4.2577838e-07 -2213.3367 -2213.3367 -3383.2529 3383.2529 + 2830 9.224527e-07 -2213.3371 -2213.3371 -3383.1158 3383.1158 + 2840 3.4413771e-08 -2213.3373 -2213.3373 -3383.4382 3383.4382 + 2850 5.8546564e-08 -2213.3373 -2213.3373 -3383.5544 3383.5544 + 2858 2.4707715e-08 -2213.3374 -2213.3374 -3383.3931 3383.3931 +Loop time of 0.154409 on 1 procs for 158 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.2999915 -2213.33736319 -2213.33736669 + Force two-norm initial, final = 0.53269 0.00962101 + Force max component initial, final = 0.0661065 0.00101179 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 158 158 + +Pair time (%) = 0.140628 (91.0753) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00126624 (0.820057) +Outpt time (%) = 0.00102878 (0.666267) +Other time (%) = 0.0114856 (7.43841) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.77021 Mbytes +Step Temp PotEng pe Press press + 2858 0 -2213.3374 -2213.3374 -3383.3931 3383.3931 + 2859 6.4828751e-16 -2213.3374 -2213.3374 -3383.3931 3383.3931 +Loop time of 0.002074 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33736669 -2213.33736669 -2213.33736669 + Force two-norm initial, final = 0.00962101 0.00962101 + Force max component initial, final = 0.00101179 0.00101179 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00186205 (89.7804) +Neigh time (%) = 0 (0) +Comm time (%) = 1.78814e-05 (0.862168) +Outpt time (%) = 0 (0) +Other time (%) = 0.000194073 (9.3574) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.77021 Mbytes +Step Temp PotEng pe Press press + 2600 2203.5753 -2028.7603 -2028.7603 12536.748 -12536.748 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2600 2203.5753 -2028.7603 -2028.7603 12536.748 -12536.748 + 2610 2269.8271 -2033.226 -2033.226 11579.971 -11579.971 + 2620 2298.4481 -2035.0279 -2035.0279 13159.899 -13159.899 + 2630 2304.2756 -2035.2279 -2035.2279 14820.266 -14820.266 + 2640 2290.7793 -2034.0549 -2034.0549 15928.458 -15928.458 + 2650 2336.1648 -2036.7014 -2036.7014 15556.136 -15556.136 +Loop time of 0.122087 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 4.96912 Mbytes +Step Temp PotEng pe Press press + 2650 2336.1648 -2036.7014 -2036.7014 15556.136 -15556.136 + 2672 2336.1648 -2213.2839 -2213.2839 12657.598 -12657.598 +Loop time of 0.0582159 on 1 procs for 22 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2036.7013549 -2213.27613086 -2213.28389711 + Force two-norm initial, final = 68.2911 0.392783 + Force max component initial, final = 5.37245 0.0302606 + Final line search alpha, max atom move = 0.0625 0.00189129 + Iterations, force evaluations = 22 52 + +Pair time (%) = 0.176676 (303.484) +Neigh time (%) = 0.00264287 (4.53978) +Comm time (%) = 0.000919104 (1.57879) +Outpt time (%) = 0.00032711 (0.561892) +Other time (%) = -0.122349 (-210.164) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 4.77839 Mbytes +Step Temp PotEng pe Press press + 2650 0 -2213.3129 -2213.3129 -3385.0412 3385.0412 + 2660 2.6921442e-10 -2213.3129 -2213.3129 -3385.0413 3385.0413 + 2670 2.9517355e-09 -2213.3129 -2213.3129 -3385.0415 3385.0415 + 2680 1.4411644e-08 -2213.3129 -2213.3129 -3385.0423 3385.0423 + 2690 7.7434145e-08 -2213.3129 -2213.3129 -3385.0469 3385.0469 + 2700 3.0402686e-07 -2213.3131 -2213.3131 -3385.0636 3385.0636 + 2710 1.4331988e-06 -2213.3137 -2213.3137 -3385.1447 3385.1447 + 2720 4.9830722e-06 -2213.3159 -2213.3159 -3385.3787 3385.3787 + 2730 1.4974375e-05 -2213.3223 -2213.3223 -3385.6387 3385.6387 + 2740 1.2120767e-05 -2213.3271 -2213.3271 -3383.5431 3383.5431 + 2750 1.4344392e-05 -2213.3334 -2213.3334 -3383.9224 3383.9224 + 2760 1.3277471e-06 -2213.3368 -2213.3368 -3382.8777 3382.8777 + 2770 1.8421312e-07 -2213.3372 -2213.3372 -3383.3134 3383.3134 + 2780 1.7020549e-07 -2213.3373 -2213.3373 -3383.3851 3383.3851 + 2790 5.6792213e-08 -2213.3374 -2213.3374 -3383.3588 3383.3588 + 2800 5.1410246e-09 -2213.3374 -2213.3374 -3383.3712 3383.3712 + 2810 1.0900238e-08 -2213.3374 -2213.3374 -3383.3981 3383.3981 + 2820 3.2849064e-09 -2213.3374 -2213.3374 -3383.3961 3383.3961 + 2823 1.1154206e-08 -2213.3374 -2213.3374 -3383.3924 3383.3924 +Loop time of 0.16767 on 1 procs for 173 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.31286621 -2213.33738695 -2213.33738715 + Force two-norm initial, final = 0.558296 0.00377477 + Force max component initial, final = 0.0508422 0.000272973 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 173 173 + +Pair time (%) = 0.153956 (91.8209) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00138617 (0.826722) +Outpt time (%) = 0.00113869 (0.679124) +Other time (%) = 0.011189 (6.67322) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.77839 Mbytes +Step Temp PotEng pe Press press + 2823 0 -2213.3374 -2213.3374 -3383.3924 3383.3924 + 2824 9.9794613e-17 -2213.3374 -2213.3374 -3383.3924 3383.3924 +Loop time of 0.00207281 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738715 -2213.33738715 -2213.33738715 + Force two-norm initial, final = 0.00377477 0.00377477 + Force max component initial, final = 0.000272973 0.000272973 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00186205 (89.8321) +Neigh time (%) = 0 (0) +Comm time (%) = 1.78814e-05 (0.862664) +Outpt time (%) = 0 (0) +Other time (%) = 0.000192881 (9.30527) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.77839 Mbytes +Step Temp PotEng pe Press press + 2650 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 + 2660 2404.2963 -2027.7248 -2027.7248 15396.977 -15396.977 + 2670 2421.9862 -2028.6168 -2028.6168 15061.924 -15061.924 + 2680 2424.0663 -2028.5507 -2028.5507 13962.665 -13962.665 + 2690 2389.1857 -2026.1079 -2026.1079 13593.949 -13593.949 + 2700 2381.8872 -2025.4959 -2025.4959 14393.28 -14393.28 +Loop time of 0.122971 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.46503 Mbytes +Step Temp PotEng pe Press press + 2700 2381.8872 -2025.4959 -2025.4959 14393.28 -14393.28 + 2720 2381.8872 -2213.2586 -2213.2586 12967.528 -12967.528 +Loop time of 0.0405929 on 1 procs for 20 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2025.49593582 -2213.24167135 -2213.25858867 + Force two-norm initial, final = 69.4664 1.0491 + Force max component initial, final = 7.17047 0.121913 + Final line search alpha, max atom move = 0.0288044 0.00351164 + Iterations, force evaluations = 20 33 + +Pair time (%) = 0.159514 (392.961) +Neigh time (%) = 0.00332665 (8.19516) +Comm time (%) = 0.000818491 (2.01634) +Outpt time (%) = 0.000326872 (0.805244) +Other time (%) = -0.123394 (-303.978) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14252 ave 14252 max 14252 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14252 +Ave neighs/atom = 27.8904 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.2743 Mbytes +Step Temp PotEng pe Press press + 2700 0 -2213.3129 -2213.3129 -3385.0412 3385.0412 + 2710 2.6921466e-10 -2213.3129 -2213.3129 -3385.0413 3385.0413 + 2720 2.9517724e-09 -2213.3129 -2213.3129 -3385.0415 3385.0415 + 2730 1.4412964e-08 -2213.3129 -2213.3129 -3385.0423 3385.0423 + 2740 7.746684e-08 -2213.3129 -2213.3129 -3385.0469 3385.0469 + 2750 3.04684e-07 -2213.3131 -2213.3131 -3385.0636 3385.0636 + 2760 1.4458291e-06 -2213.3137 -2213.3137 -3385.145 3385.145 + 2770 5.2186649e-06 -2213.3159 -2213.3159 -3385.382 3385.382 + 2780 1.7718047e-05 -2213.3227 -2213.3227 -3385.6051 3385.6051 + 2790 1.1396373e-05 -2213.3271 -2213.3271 -3383.4914 3383.4914 + 2800 1.1571364e-05 -2213.3329 -2213.3329 -3384.425 3384.425 + 2810 1.9864453e-08 -2213.3351 -2213.3351 -3383.9717 3383.9717 + 2820 7.38596e-07 -2213.3355 -2213.3355 -3383.4911 3383.4911 + 2830 1.6254021e-06 -2213.3364 -2213.3364 -3383.5931 3383.5931 + 2840 1.620397e-07 -2213.337 -2213.337 -3383.4223 3383.4223 + 2850 8.5883397e-08 -2213.3371 -2213.3371 -3383.4298 3383.4298 + 2860 2.7140827e-07 -2213.3373 -2213.3373 -3383.3514 3383.3514 + 2870 3.5875956e-08 -2213.3373 -2213.3373 -3383.3832 3383.3832 + 2880 4.605725e-08 -2213.3374 -2213.3374 -3383.3687 3383.3687 + 2890 5.7882583e-09 -2213.3374 -2213.3374 -3383.3862 3383.3862 + 2895 1.5135126e-08 -2213.3374 -2213.3374 -3383.3943 3383.3943 +Loop time of 0.18947 on 1 procs for 195 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.31286621 -2213.33736694 -2213.33736856 + Force two-norm initial, final = 0.558296 0.00510011 + Force max component initial, final = 0.0508422 0.000401491 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 195 195 + +Pair time (%) = 0.173151 (91.387) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00154996 (0.81805) +Outpt time (%) = 0.00126624 (0.668307) +Other time (%) = 0.0135028 (7.12663) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.2743 Mbytes +Step Temp PotEng pe Press press + 2895 0 -2213.3374 -2213.3374 -3383.3943 3383.3943 + 2896 1.8217388e-16 -2213.3374 -2213.3374 -3383.3943 3383.3943 +Loop time of 0.00206208 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33736856 -2213.33736856 -2213.33736856 + Force two-norm initial, final = 0.00510011 0.00510011 + Force max component initial, final = 0.000401491 0.000401491 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.001863 (90.3457) +Neigh time (%) = 0 (0) +Comm time (%) = 1.62125e-05 (0.786218) +Outpt time (%) = 0 (0) +Other time (%) = 0.000182867 (8.86808) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.2743 Mbytes +Step Temp PotEng pe Press press + 2700 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 + 2710 2401.3262 -2027.7597 -2027.7597 15370.423 -15370.423 + 2720 2418.086 -2028.774 -2028.774 15012.71 -15012.71 + 2730 2419.4182 -2028.8011 -2028.8011 13907.084 -13907.084 + 2740 2383.9067 -2026.4245 -2026.4245 13543.189 -13543.189 + 2750 2377.0068 -2025.918 -2025.918 14344.974 -14344.974 +Loop time of 0.123255 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.96094 Mbytes +Step Temp PotEng pe Press press + 2750 2377.0068 -2025.918 -2025.918 14344.974 -14344.974 + 2770 2377.0068 -2213.2899 -2213.2899 12933.955 -12933.955 +Loop time of 0.0421522 on 1 procs for 20 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2025.91801906 -2213.27110679 -2213.28989121 + Force two-norm initial, final = 69.3992 0.423421 + Force max component initial, final = 7.16136 0.0519817 + Final line search alpha, max atom move = 0.0625 0.00324886 + Iterations, force evaluations = 20 34 + +Pair time (%) = 0.161269 (382.587) +Neigh time (%) = 0.00336576 (7.98477) +Comm time (%) = 0.000820398 (1.94628) +Outpt time (%) = 0.00034833 (0.826362) +Other time (%) = -0.123651 (-293.344) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14252 ave 14252 max 14252 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14252 +Ave neighs/atom = 27.8904 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.77021 Mbytes +Step Temp PotEng pe Press press + 2750 0 -2213.3129 -2213.3129 -3385.0412 3385.0412 + 2760 2.6921436e-10 -2213.3129 -2213.3129 -3385.0413 3385.0413 + 2770 2.951725e-09 -2213.3129 -2213.3129 -3385.0415 3385.0415 + 2780 1.441127e-08 -2213.3129 -2213.3129 -3385.0423 3385.0423 + 2790 7.7424878e-08 -2213.3129 -2213.3129 -3385.0469 3385.0469 + 2800 3.0384178e-07 -2213.3131 -2213.3131 -3385.0636 3385.0636 + 2810 1.4297431e-06 -2213.3137 -2213.3137 -3385.1446 3385.1446 + 2820 4.9262061e-06 -2213.3159 -2213.3159 -3385.3778 3385.3778 + 2830 1.4514861e-05 -2213.3223 -2213.3223 -3385.6442 3385.6442 + 2840 1.2479502e-05 -2213.3271 -2213.3271 -3383.5626 3383.5626 + 2850 1.6539858e-05 -2213.3338 -2213.3338 -3383.6101 3383.6101 + 2860 2.7284508e-06 -2213.3364 -2213.3364 -3382.899 3382.899 + 2870 5.75769e-07 -2213.3367 -2213.3367 -3383.9535 3383.9535 + 2880 3.3516094e-07 -2213.3369 -2213.3369 -3383.1531 3383.1531 + 2890 5.9145927e-07 -2213.3373 -2213.3373 -3383.5872 3383.5872 + 2900 5.4618985e-08 -2213.3373 -2213.3373 -3383.4004 3383.4004 + 2910 1.4590088e-07 -2213.3373 -2213.3373 -3383.4377 3383.4377 + 2916 4.3244003e-08 -2213.3374 -2213.3374 -3383.4287 3383.4287 +Loop time of 0.165021 on 1 procs for 166 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.31286621 -2213.3373528 -2213.33735471 + Force two-norm initial, final = 0.558296 0.00948006 + Force max component initial, final = 0.0508422 0.000757981 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 166 166 + +Pair time (%) = 0.148152 (89.7776) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00133395 (0.808353) +Outpt time (%) = 0.0011034 (0.668643) +Other time (%) = 0.0144317 (8.74538) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.77021 Mbytes +Step Temp PotEng pe Press press + 2916 0 -2213.3374 -2213.3374 -3383.4287 3383.4287 + 2917 6.2943201e-16 -2213.3374 -2213.3374 -3383.4287 3383.4287 +Loop time of 0.00213599 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33735471 -2213.33735471 -2213.33735471 + Force two-norm initial, final = 0.00948006 0.00948006 + Force max component initial, final = 0.000757981 0.000757981 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00187492 (87.7777) +Neigh time (%) = 0 (0) +Comm time (%) = 1.69277e-05 (0.792499) +Outpt time (%) = 0 (0) +Other time (%) = 0.000244141 (11.4298) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.77021 Mbytes +Step Temp PotEng pe Press press + 2650 2336.1648 -2036.7014 -2036.7014 15556.136 -15556.136 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2650 2336.1648 -2036.7014 -2036.7014 15556.136 -15556.136 + 2660 2339.5553 -2036.8276 -2036.8276 14828.088 -14828.088 + 2670 2339.2286 -2036.6364 -2036.6364 16046.794 -16046.794 + 2680 2401.026 -2040.4986 -2040.4986 16316.14 -16316.14 + 2690 2335.5768 -2035.94 -2035.94 14970.418 -14970.418 + 2700 2322.0759 -2034.7575 -2034.7575 14574.217 -14574.217 +Loop time of 0.122636 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 4.96912 Mbytes +Step Temp PotEng pe Press press + 2700 2322.0759 -2034.7575 -2034.7575 14574.217 -14574.217 + 2723 2322.0759 -2213.3146 -2213.3146 12574.211 -12574.211 +Loop time of 0.056669 on 1 procs for 23 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2034.75746 -2213.29750249 -2213.31461814 + Force two-norm initial, final = 70.7891 0.542903 + Force max component initial, final = 7.1913 0.0689803 + Final line search alpha, max atom move = 0.119148 0.00821886 + Iterations, force evaluations = 23 51 + +Pair time (%) = 0.174868 (308.578) +Neigh time (%) = 0.00336933 (5.94563) +Comm time (%) = 0.000953674 (1.68289) +Outpt time (%) = 0.000339985 (0.599949) +Other time (%) = -0.122862 (-216.806) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 4.77839 Mbytes +Step Temp PotEng pe Press press + 2700 0 -2213.2839 -2213.2839 -3387.3383 3387.3383 + 2710 1.3325249e-10 -2213.2839 -2213.2839 -3387.3383 3387.3383 + 2720 1.4610149e-09 -2213.2839 -2213.2839 -3387.3385 3387.3385 + 2730 7.1334043e-09 -2213.2839 -2213.2839 -3387.3391 3387.3391 + 2740 3.8329192e-08 -2213.2839 -2213.2839 -3387.3423 3387.3423 + 2750 1.505464e-07 -2213.284 -2213.284 -3387.3539 3387.3539 + 2760 7.1060314e-07 -2213.2843 -2213.2843 -3387.4107 3387.4107 + 2770 2.5172723e-06 -2213.2854 -2213.2854 -3387.5809 3387.5809 + 2780 9.5984977e-06 -2213.2892 -2213.2892 -3387.9362 3387.9362 + 2790 2.3220565e-05 -2213.2991 -2213.2991 -3387.1995 3387.1995 + 2800 5.1115166e-05 -2213.3248 -2213.3248 -3384.5825 3384.5825 + 2810 2.0416916e-06 -2213.336 -2213.336 -3382.9771 3382.9771 + 2820 8.8717811e-08 -2213.3372 -2213.3372 -3383.504 3383.504 + 2830 2.3518941e-07 -2213.3373 -2213.3373 -3383.4841 3383.4841 + 2840 5.9144891e-09 -2213.3374 -2213.3374 -3383.3942 3383.3942 + 2850 2.3909874e-08 -2213.3374 -2213.3374 -3383.3758 3383.3758 + 2860 9.6116391e-11 -2213.3374 -2213.3374 -3383.3908 3383.3908 + 2863 3.6817242e-10 -2213.3374 -2213.3374 -3383.39 3383.39 +Loop time of 0.161435 on 1 procs for 163 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.28389711 -2213.33738159 -2213.33738165 + Force two-norm initial, final = 0.392783 0.00379852 + Force max component initial, final = 0.0302606 0.000370976 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 163 163 + +Pair time (%) = 0.145753 (90.2857) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00129962 (0.805043) +Outpt time (%) = 0.0010891 (0.674635) +Other time (%) = 0.0132935 (8.23459) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.77839 Mbytes +Step Temp PotEng pe Press press + 2863 0 -2213.3374 -2213.3374 -3383.39 3383.39 + 2870 5.094146e-15 -2213.3374 -2213.3374 -3383.39 3383.39 + 2880 7.0346348e-14 -2213.3374 -2213.3374 -3383.39 3383.39 + 2890 4.2080634e-13 -2213.3374 -2213.3374 -3383.39 3383.39 + 2900 2.1265908e-12 -2213.3374 -2213.3374 -3383.39 3383.39 + 2910 9.3535551e-12 -2213.3374 -2213.3374 -3383.39 3383.39 + 2920 4.1269873e-11 -2213.3374 -2213.3374 -3383.3899 3383.3899 + 2930 1.684536e-10 -2213.3374 -2213.3374 -3383.3897 3383.3897 + 2940 6.8047968e-10 -2213.3374 -2213.3374 -3383.3891 3383.3891 + 2950 2.3351542e-09 -2213.3374 -2213.3374 -3383.3911 3383.3911 + 2960 6.3766831e-09 -2213.3374 -2213.3374 -3383.3956 3383.3956 + 2970 1.9401432e-12 -2213.3374 -2213.3374 -3383.3935 3383.3935 + 2980 8.3292176e-11 -2213.3374 -2213.3374 -3383.3943 3383.3943 + 2990 3.2349981e-10 -2213.3374 -2213.3374 -3383.388 3383.388 + 3000 9.6352275e-12 -2213.3374 -2213.3374 -3383.3943 3383.3943 +Loop time of 0.137422 on 1 procs for 137 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738165 -2213.3373891 -2213.3373891 + Force two-norm initial, final = 0.00379852 0.000221424 + Force max component initial, final = 0.000370976 2.06733e-05 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 137 137 + +Pair time (%) = 0.122316 (89.0074) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0011189 (0.814207) +Outpt time (%) = 0.000885487 (0.644357) +Other time (%) = 0.0131018 (9.53401) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.77839 Mbytes +Step Temp PotEng pe Press press + 2700 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 + 2710 2404.2769 -2027.7274 -2027.7274 15396.403 -15396.403 + 2720 2422.6738 -2028.6146 -2028.6146 15067.16 -15067.16 + 2730 2425.6625 -2028.512 -2028.512 13979.376 -13979.376 + 2740 2391.8172 -2026.0104 -2026.0104 13623.812 -13623.812 + 2750 2385.6821 -2025.3264 -2025.3264 14436.22 -14436.22 +Loop time of 0.123653 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.46503 Mbytes +Step Temp PotEng pe Press press + 2750 2385.6821 -2025.3264 -2025.3264 14436.22 -14436.22 + 2771 2385.6821 -2213.2503 -2213.2503 13001.344 -13001.344 +Loop time of 0.0416269 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2025.32643425 -2213.2347597 -2213.2502563 + Force two-norm initial, final = 69.5062 0.860363 + Force max component initial, final = 7.1754 0.121147 + Final line search alpha, max atom move = 0.0583035 0.00706328 + Iterations, force evaluations = 21 34 + +Pair time (%) = 0.28158 (676.438) +Neigh time (%) = 0.00335217 (8.05288) +Comm time (%) = 0.00194216 (4.66563) +Outpt time (%) = 0.00122166 (2.93478) +Other time (%) = -0.246469 (-592.091) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14252 ave 14252 max 14252 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14252 +Ave neighs/atom = 27.8904 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.2743 Mbytes +Step Temp PotEng pe Press press + 2750 0 -2213.2839 -2213.2839 -3387.3383 3387.3383 + 2760 1.3325247e-10 -2213.2839 -2213.2839 -3387.3383 3387.3383 + 2770 1.4610107e-09 -2213.2839 -2213.2839 -3387.3385 3387.3385 + 2780 7.1332554e-09 -2213.2839 -2213.2839 -3387.3391 3387.3391 + 2790 3.83255e-08 -2213.2839 -2213.2839 -3387.3423 3387.3423 + 2800 1.5047212e-07 -2213.284 -2213.284 -3387.3539 3387.3539 + 2810 7.0916983e-07 -2213.2843 -2213.2843 -3387.4106 3387.4106 + 2820 2.4898104e-06 -2213.2854 -2213.2854 -3387.5803 3387.5803 + 2830 9.14309e-06 -2213.2892 -2213.2892 -3387.9355 3387.9355 + 2840 2.6162914e-05 -2213.2992 -2213.2992 -3387.1673 3387.1673 + 2850 5.3777532e-05 -2213.3258 -2213.3258 -3384.4431 3384.4431 + 2860 1.7157711e-06 -2213.3358 -2213.3358 -3383.7458 3383.7458 + 2870 3.0177625e-07 -2213.336 -2213.336 -3383.6473 3383.6473 + 2880 9.9842939e-07 -2213.3364 -2213.3364 -3383.5096 3383.5096 + 2890 1.2936586e-06 -2213.337 -2213.337 -3383.1198 3383.1198 + 2900 3.1466708e-08 -2213.3372 -2213.3372 -3383.3871 3383.3871 + 2910 1.5296678e-07 -2213.3373 -2213.3373 -3383.4196 3383.4196 + 2919 3.9936457e-08 -2213.3373 -2213.3373 -3383.3914 3383.3914 +Loop time of 0.167042 on 1 procs for 169 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.28389711 -2213.33733707 -2213.33734104 + Force two-norm initial, final = 0.392783 0.00993049 + Force max component initial, final = 0.0302606 0.000684834 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 169 169 + +Pair time (%) = 0.150836 (90.2981) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0013504 (0.808421) +Outpt time (%) = 0.00109696 (0.656699) +Other time (%) = 0.0137589 (8.23679) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.2743 Mbytes +Step Temp PotEng pe Press press + 2919 0 -2213.3373 -2213.3373 -3383.3914 3383.3914 + 2920 6.9066472e-16 -2213.3373 -2213.3373 -3383.3914 3383.3914 +Loop time of 0.00224519 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33734104 -2213.33734104 -2213.33734104 + Force two-norm initial, final = 0.00993049 0.00993049 + Force max component initial, final = 0.000684834 0.000684834 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00199986 (89.073) +Neigh time (%) = 0 (0) +Comm time (%) = 1.5974e-05 (0.711479) +Outpt time (%) = 0 (0) +Other time (%) = 0.000229359 (10.2156) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.2743 Mbytes +Step Temp PotEng pe Press press + 2750 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 + 2760 2403.6127 -2027.7353 -2027.7353 15390.441 -15390.441 + 2770 2421.8529 -2028.6495 -2028.6495 15056.552 -15056.552 + 2780 2424.7642 -2028.565 -2028.565 13968.356 -13968.356 + 2790 2390.9149 -2026.0725 -2026.0725 13615.455 -13615.455 + 2800 2385.0748 -2025.403 -2025.403 14430.704 -14430.704 +Loop time of 0.12296 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.96094 Mbytes +Step Temp PotEng pe Press press + 2800 2385.0748 -2025.403 -2025.403 14430.704 -14430.704 + 2821 2385.0748 -2213.3077 -2213.3077 12994.16 -12994.16 +Loop time of 0.04496 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2025.40295163 -2213.29596865 -2213.30766026 + Force two-norm initial, final = 69.4958 0.329967 + Force max component initial, final = 7.17393 0.0636933 + Final line search alpha, max atom move = 0.0625 0.00398083 + Iterations, force evaluations = 21 38 + +Pair time (%) = 0.163924 (364.6) +Neigh time (%) = 0.00333285 (7.41293) +Comm time (%) = 0.000851631 (1.8942) +Outpt time (%) = 0.000328064 (0.729679) +Other time (%) = -0.123477 (-274.637) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14252 ave 14252 max 14252 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14252 +Ave neighs/atom = 27.8904 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.77021 Mbytes +Step Temp PotEng pe Press press + 2800 0 -2213.2839 -2213.2839 -3387.3383 3387.3383 + 2810 1.332524e-10 -2213.2839 -2213.2839 -3387.3383 3387.3383 + 2820 1.4609999e-09 -2213.2839 -2213.2839 -3387.3385 3387.3385 + 2830 7.1328684e-09 -2213.2839 -2213.2839 -3387.3391 3387.3391 + 2840 3.831591e-08 -2213.2839 -2213.2839 -3387.3423 3387.3423 + 2850 1.5027924e-07 -2213.284 -2213.284 -3387.3539 3387.3539 + 2860 7.0545152e-07 -2213.2843 -2213.2843 -3387.4105 3387.4105 + 2870 2.4196979e-06 -2213.2854 -2213.2854 -3387.5788 3387.5788 + 2880 7.9975033e-06 -2213.289 -2213.289 -3387.9334 3387.9334 + 2890 2.3330385e-05 -2213.2985 -2213.2985 -3387.2458 3387.2458 + 2900 6.4377992e-05 -2213.3258 -2213.3258 -3384.3228 3384.3228 + 2910 4.2246825e-07 -2213.337 -2213.337 -3383.5926 3383.5926 + 2920 1.0751509e-07 -2213.3371 -2213.3371 -3383.4582 3383.4582 + 2930 2.6374397e-08 -2213.3372 -2213.3372 -3383.4523 3383.4523 + 2940 9.3818965e-08 -2213.3373 -2213.3373 -3383.4629 3383.4629 + 2950 2.1849652e-07 -2213.3374 -2213.3374 -3383.3932 3383.3932 + 2955 4.0431654e-08 -2213.3374 -2213.3374 -3383.3807 3383.3807 +Loop time of 0.151089 on 1 procs for 155 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.28389711 -2213.33735795 -2213.3373631 + Force two-norm initial, final = 0.392783 0.0091221 + Force max component initial, final = 0.0302606 0.000658412 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 155 155 + +Pair time (%) = 0.138086 (91.3941) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00123358 (0.816458) +Outpt time (%) = 0.00101614 (0.672544) +Other time (%) = 0.0107529 (7.11694) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.77021 Mbytes +Step Temp PotEng pe Press press + 2955 0 -2213.3374 -2213.3374 -3383.3807 3383.3807 + 2956 5.8279501e-16 -2213.3374 -2213.3374 -3383.3807 3383.3807 +Loop time of 0.00209808 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.3373631 -2213.3373631 -2213.3373631 + Force two-norm initial, final = 0.0091221 0.0091221 + Force max component initial, final = 0.000658412 0.000658412 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00188494 (89.8409) +Neigh time (%) = 0 (0) +Comm time (%) = 1.81198e-05 (0.863636) +Outpt time (%) = 0 (0) +Other time (%) = 0.000195026 (9.29545) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.77021 Mbytes +Step Temp PotEng pe Press press + 2700 2322.0759 -2034.7575 -2034.7575 14574.217 -14574.217 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2700 2322.0759 -2034.7575 -2034.7575 14574.217 -14574.217 + 2710 2386.8706 -2038.6868 -2038.6868 14802.35 -14802.35 + 2720 2374.7833 -2037.4682 -2037.4682 15908.054 -15908.054 + 2730 2327.7048 -2033.8709 -2033.8709 15242.356 -15242.356 + 2740 2354.8985 -2035.0375 -2035.0375 15163.14 -15163.14 + 2750 2377.6082 -2035.7543 -2035.7543 15316.662 -15316.662 +Loop time of 0.122336 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 4.96912 Mbytes +Step Temp PotEng pe Press press + 2750 2377.6082 -2035.7543 -2035.7543 15316.662 -15316.662 + 2773 2377.6082 -2213.3254 -2213.3254 12944.957 -12944.957 +Loop time of 0.0606978 on 1 procs for 23 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2035.7543065 -2213.31207618 -2213.32544812 + Force two-norm initial, final = 67.5201 0.452633 + Force max component initial, final = 6.17344 0.0407944 + Final line search alpha, max atom move = 0.0506972 0.00206816 + Iterations, force evaluations = 23 55 + +Pair time (%) = 0.178674 (294.366) +Neigh time (%) = 0.00332808 (5.48304) +Comm time (%) = 0.00097084 (1.59947) +Outpt time (%) = 0.000326157 (0.537345) +Other time (%) = -0.122601 (-201.986) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 4.77839 Mbytes +Step Temp PotEng pe Press press + 2750 0 -2213.3146 -2213.3146 -3373.9619 3373.9619 + 2760 2.5457345e-10 -2213.3146 -2213.3146 -3373.9621 3373.9621 + 2770 2.7911283e-09 -2213.3146 -2213.3146 -3373.9642 3373.9642 + 2780 1.3625562e-08 -2213.3146 -2213.3146 -3373.9734 3373.9734 + 2790 7.3157384e-08 -2213.3147 -2213.3147 -3374.0237 3374.0237 + 2800 2.8639641e-07 -2213.3148 -2213.3148 -3374.2065 3374.2065 + 2810 1.3316659e-06 -2213.3154 -2213.3154 -3375.118 3375.118 + 2820 4.3851095e-06 -2213.3173 -2213.3173 -3378.0715 3378.0715 + 2830 1.0199255e-05 -2213.3215 -2213.3215 -3387.3857 3387.3857 + 2840 1.1493325e-05 -2213.3255 -2213.3255 -3382.4428 3382.4428 + 2850 1.5190911e-05 -2213.3327 -2213.3327 -3385.5174 3385.5174 + 2860 2.3293964e-06 -2213.3365 -2213.3365 -3383.775 3383.775 + 2870 4.0993163e-07 -2213.3366 -2213.3366 -3383.2094 3383.2094 + 2880 4.8325669e-07 -2213.3368 -2213.3368 -3383.6395 3383.6395 + 2890 1.4315099e-06 -2213.337 -2213.337 -3383.6006 3383.6006 + 2900 2.3698438e-08 -2213.3373 -2213.3373 -3383.4202 3383.4202 + 2910 7.3393388e-08 -2213.3373 -2213.3373 -3383.3835 3383.3835 + 2919 2.7616004e-08 -2213.3373 -2213.3373 -3383.426 3383.426 +Loop time of 0.163811 on 1 procs for 169 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.31461814 -2213.33734636 -2213.33734921 + Force two-norm initial, final = 0.542903 0.00892091 + Force max component initial, final = 0.0689803 0.000613194 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 169 169 + +Pair time (%) = 0.150197 (91.6892) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00135303 (0.825968) +Outpt time (%) = 0.00106597 (0.650731) +Other time (%) = 0.0111949 (6.83406) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.77839 Mbytes +Step Temp PotEng pe Press press + 2919 0 -2213.3373 -2213.3373 -3383.426 3383.426 + 2920 5.5737159e-16 -2213.3373 -2213.3373 -3383.426 3383.426 +Loop time of 0.00219703 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33734921 -2213.33734921 -2213.33734921 + Force two-norm initial, final = 0.00892091 0.00892091 + Force max component initial, final = 0.000613194 0.000613194 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00199795 (90.9387) +Neigh time (%) = 0 (0) +Comm time (%) = 1.35899e-05 (0.618557) +Outpt time (%) = 0 (0) +Other time (%) = 0.00018549 (8.44276) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.77839 Mbytes +Step Temp PotEng pe Press press + 2750 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 + 2760 2411.585 -2027.6509 -2027.6509 15460.121 -15460.121 + 2770 2435.3866 -2028.213 -2028.213 15212.593 -15212.593 + 2780 2444.6855 -2027.7167 -2027.7167 14194.412 -14194.412 + 2790 2418.0535 -2024.7659 -2024.7659 13896.208 -13896.208 + 2800 2417.641 -2023.4358 -2023.4358 14780.421 -14780.421 +Loop time of 0.123038 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.46503 Mbytes +Step Temp PotEng pe Press press + 2800 2417.641 -2023.4358 -2023.4358 14780.421 -14780.421 + 2822 2417.641 -2213.2914 -2213.2914 13221.452 -13221.452 +Loop time of 0.0488021 on 1 procs for 22 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2023.4358097 -2213.27603028 -2213.29141735 + Force two-norm initial, final = 69.8743 0.499633 + Force max component initial, final = 7.22279 0.0972565 + Final line search alpha, max atom move = 0.100787 0.00980222 + Iterations, force evaluations = 22 42 + +Pair time (%) = 0.16776 (343.756) +Neigh time (%) = 0.00332975 (6.82297) +Comm time (%) = 0.000882864 (1.80907) +Outpt time (%) = 0.000328064 (0.672233) +Other time (%) = -0.123499 (-253.06) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14252 ave 14252 max 14252 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14252 +Ave neighs/atom = 27.8904 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.2743 Mbytes +Step Temp PotEng pe Press press + 2800 0 -2213.3146 -2213.3146 -3373.9619 3373.9619 + 2810 2.5457348e-10 -2213.3146 -2213.3146 -3373.9621 3373.9621 + 2820 2.7911335e-09 -2213.3146 -2213.3146 -3373.9642 3373.9642 + 2830 1.3625747e-08 -2213.3146 -2213.3146 -3373.9734 3373.9734 + 2840 7.3161947e-08 -2213.3147 -2213.3147 -3374.0237 3374.0237 + 2850 2.8648702e-07 -2213.3148 -2213.3148 -3374.2065 3374.2065 + 2860 1.3333101e-06 -2213.3154 -2213.3154 -3375.1185 3375.1185 + 2870 4.4085319e-06 -2213.3173 -2213.3173 -3378.0775 3378.0775 + 2880 9.9958485e-06 -2213.3215 -2213.3215 -3387.4081 3387.4081 + 2890 1.0578151e-05 -2213.3253 -2213.3253 -3383.0996 3383.0996 + 2900 1.7150531e-05 -2213.3327 -2213.3327 -3384.3648 3384.3648 + 2910 3.882286e-06 -2213.3366 -2213.3366 -3384.2764 3384.2764 + 2920 2.2947145e-07 -2213.3368 -2213.3368 -3383.2148 3383.2148 + 2930 3.7641502e-07 -2213.3369 -2213.3369 -3383.3434 3383.3434 + 2940 9.3206163e-07 -2213.3371 -2213.3371 -3381.3898 3381.3898 + 2950 1.4559407e-08 -2213.3373 -2213.3373 -3383.4448 3383.4448 + 2960 4.527208e-08 -2213.3373 -2213.3373 -3383.5475 3383.5475 + 2969 1.9522498e-08 -2213.3374 -2213.3374 -3383.3621 3383.3621 +Loop time of 0.167519 on 1 procs for 169 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.31461814 -2213.33736186 -2213.33736382 + Force two-norm initial, final = 0.542903 0.00700288 + Force max component initial, final = 0.0689803 0.000549165 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 169 169 + +Pair time (%) = 0.150893 (90.0754) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00137091 (0.818359) +Outpt time (%) = 0.00108624 (0.648425) +Other time (%) = 0.0141685 (8.45784) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.2743 Mbytes +Step Temp PotEng pe Press press + 2969 0 -2213.3374 -2213.3374 -3383.3621 3383.3621 + 2970 3.4346295e-16 -2213.3374 -2213.3374 -3383.3621 3383.3621 +Loop time of 0.0022769 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33736382 -2213.33736382 -2213.33736382 + Force two-norm initial, final = 0.00700288 0.00700288 + Force max component initial, final = 0.000549165 0.000549165 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00200486 (88.0524) +Neigh time (%) = 0 (0) +Comm time (%) = 1.45435e-05 (0.638743) +Outpt time (%) = 0 (0) +Other time (%) = 0.000257492 (11.3089) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.2743 Mbytes +Step Temp PotEng pe Press press + 2800 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 + 2810 2418.4361 -2027.5757 -2027.5757 15520.461 -15520.461 + 2820 2445.7882 -2027.8434 -2027.8434 15337.233 -15337.233 + 2830 2458.0819 -2027.0621 -2027.0621 14352.396 -14352.396 + 2840 2433.642 -2023.8746 -2023.8746 14055.389 -14055.389 + 2850 2432.1165 -2022.2393 -2022.2393 14932.758 -14932.758 +Loop time of 0.123729 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.96094 Mbytes +Step Temp PotEng pe Press press + 2850 2432.1165 -2022.2393 -2022.2393 14932.758 -14932.758 + 2873 2432.1165 -2213.3032 -2213.3032 13319.198 -13319.198 +Loop time of 0.051538 on 1 procs for 23 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2022.23931859 -2213.29112615 -2213.30324955 + Force two-norm initial, final = 70.0699 0.664468 + Force max component initial, final = 7.24872 0.0842257 + Final line search alpha, max atom move = 0.125 0.0105282 + Iterations, force evaluations = 23 45 + +Pair time (%) = 0.171072 (331.934) +Neigh time (%) = 0.00335693 (6.51351) +Comm time (%) = 0.000909567 (1.76485) +Outpt time (%) = 0.000344276 (0.668005) +Other time (%) = -0.124145 (-240.88) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14252 ave 14252 max 14252 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14252 +Ave neighs/atom = 27.8904 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.77021 Mbytes +Step Temp PotEng pe Press press + 2850 0 -2213.3146 -2213.3146 -3373.9619 3373.9619 + 2860 2.545736e-10 -2213.3146 -2213.3146 -3373.9621 3373.9621 + 2870 2.791152e-09 -2213.3146 -2213.3146 -3373.9642 3373.9642 + 2880 1.3626408e-08 -2213.3146 -2213.3146 -3373.9734 3373.9734 + 2890 7.317831e-08 -2213.3147 -2213.3147 -3374.0237 3374.0237 + 2900 2.8681482e-07 -2213.3148 -2213.3148 -3374.2066 3374.2066 + 2910 1.3395135e-06 -2213.3154 -2213.3154 -3375.1201 3375.1201 + 2920 4.5176561e-06 -2213.3173 -2213.3173 -3378.1027 3378.1027 + 2930 1.0835165e-05 -2213.3215 -2213.3215 -3387.6062 3387.6062 + 2940 1.0311372e-05 -2213.3253 -2213.3253 -3383.3493 3383.3493 + 2950 1.5004115e-05 -2213.3322 -2213.3322 -3387.9447 3387.9447 + 2960 3.0676021e-06 -2213.3363 -2213.3363 -3383.1637 3383.1637 + 2970 4.2926996e-07 -2213.3365 -2213.3365 -3384.0169 3384.0169 + 2980 5.1308066e-07 -2213.3367 -2213.3367 -3383.5281 3383.5281 + 2990 9.7463133e-08 -2213.3371 -2213.3371 -3381.5168 3381.5168 + 3000 2.6485927e-08 -2213.3371 -2213.3371 -3383.8695 3383.8695 + 3010 1.4775327e-07 -2213.3372 -2213.3372 -3383.5655 3383.5655 + 3020 3.2139889e-07 -2213.3373 -2213.3373 -3383.9184 3383.9184 + 3030 2.3112862e-09 -2213.3373 -2213.3373 -3383.2926 3383.2926 + 3033 5.202429e-09 -2213.3373 -2213.3373 -3383.3826 3383.3826 +Loop time of 0.183205 on 1 procs for 183 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.31461814 -2213.33734821 -2213.33734869 + Force two-norm initial, final = 0.542903 0.00692739 + Force max component initial, final = 0.0689803 0.000418191 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 183 183 + +Pair time (%) = 0.164705 (89.9018) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00144911 (0.790977) +Outpt time (%) = 0.00121498 (0.663182) +Other time (%) = 0.0158362 (8.644) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.77021 Mbytes +Step Temp PotEng pe Press press + 3033 0 -2213.3373 -2213.3373 -3383.3826 3383.3826 + 3034 3.3609732e-16 -2213.3373 -2213.3373 -3383.3826 3383.3826 +Loop time of 0.00223184 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33734869 -2213.33734869 -2213.33734869 + Force two-norm initial, final = 0.00692739 0.00692739 + Force max component initial, final = 0.000418191 0.000418191 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.001894 (84.8627) +Neigh time (%) = 0 (0) +Comm time (%) = 1.69277e-05 (0.758466) +Outpt time (%) = 0 (0) +Other time (%) = 0.000320911 (14.3788) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.77021 Mbytes +Step Temp PotEng pe Press press + 2750 2377.6082 -2035.7543 -2035.7543 15316.662 -15316.662 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2750 2377.6082 -2035.7543 -2035.7543 15316.662 -15316.662 + 2760 2315.2544 -2030.1497 -2030.1497 15783.775 -15783.775 + 2770 2438.5087 -2036.7766 -2036.7766 14521.887 -14521.887 + 2780 2480.6969 -2038.1183 -2038.1183 14542.69 -14542.69 + 2790 2355.5762 -2028.6449 -2028.6449 15642.159 -15642.159 + 2800 2392.061 -2029.9932 -2029.9932 14021.343 -14021.343 +Loop time of 0.125115 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 4.96912 Mbytes +Step Temp PotEng pe Press press + 2800 2392.061 -2029.9932 -2029.9932 14021.343 -14021.343 + 2822 2392.061 -2213.2992 -2213.2992 13029.878 -13029.878 +Loop time of 0.0502989 on 1 procs for 22 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2029.99323178 -2213.28962533 -2213.29924988 + Force two-norm initial, final = 70.1373 0.434148 + Force max component initial, final = 6.66158 0.0470123 + Final line search alpha, max atom move = 0.125 0.00587653 + Iterations, force evaluations = 22 44 + +Pair time (%) = 0.171139 (340.243) +Neigh time (%) = 0.00336337 (6.68676) +Comm time (%) = 0.00090909 (1.80737) +Outpt time (%) = 0.000334978 (0.665975) +Other time (%) = -0.125447 (-249.403) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 4.77839 Mbytes +Step Temp PotEng pe Press press + 2800 0 -2213.3254 -2213.3254 -3384.6162 3384.6162 + 2810 1.7695435e-10 -2213.3254 -2213.3254 -3384.6162 3384.6162 + 2820 1.9401827e-09 -2213.3254 -2213.3254 -3384.6161 3384.6161 + 2830 9.4731071e-09 -2213.3255 -2213.3255 -3384.6161 3384.6161 + 2840 5.0906499e-08 -2213.3255 -2213.3255 -3384.6158 3384.6158 + 2850 2.0000703e-07 -2213.3256 -2213.3256 -3384.6148 3384.6148 + 2860 9.4537209e-07 -2213.326 -2213.326 -3384.6083 3384.6083 + 2870 3.3267042e-06 -2213.3275 -2213.3275 -3384.5726 3384.5726 + 2880 1.0156015e-05 -2213.3317 -2213.3317 -3384.2073 3384.2073 + 2890 5.3502298e-06 -2213.3337 -2213.3337 -3383.7503 3383.7503 + 2900 5.5985654e-06 -2213.3359 -2213.3359 -3383.2923 3383.2923 + 2910 7.4243403e-07 -2213.3363 -2213.3363 -3383.1475 3383.1475 + 2920 2.2709357e-07 -2213.3372 -2213.3372 -3383.3514 3383.3514 + 2930 2.8146747e-08 -2213.3372 -2213.3372 -3383.3564 3383.3564 + 2940 1.5106084e-07 -2213.3373 -2213.3373 -3383.3368 3383.3368 + 2950 1.632691e-07 -2213.3374 -2213.3374 -3383.4166 3383.4166 + 2960 9.7369143e-09 -2213.3374 -2213.3374 -3383.4041 3383.4041 + 2962 1.0831204e-08 -2213.3374 -2213.3374 -3383.3999 3383.3999 +Loop time of 0.160011 on 1 procs for 162 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.32544812 -2213.33738164 -2213.33738246 + Force two-norm initial, final = 0.452633 0.00650147 + Force max component initial, final = 0.0407944 0.000693624 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 162 162 + +Pair time (%) = 0.145299 (90.8054) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00131011 (0.818762) +Outpt time (%) = 0.00110412 (0.690025) +Other time (%) = 0.0122981 (7.68579) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.77839 Mbytes +Step Temp PotEng pe Press press + 2962 0 -2213.3374 -2213.3374 -3383.3999 3383.3999 + 2963 2.960389e-16 -2213.3374 -2213.3374 -3383.3999 3383.3999 +Loop time of 0.00214911 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738246 -2213.33738246 -2213.33738246 + Force two-norm initial, final = 0.00650147 0.00650147 + Force max component initial, final = 0.000693624 0.000693624 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.001899 (88.3625) +Neigh time (%) = 0 (0) +Comm time (%) = 1.78814e-05 (0.832039) +Outpt time (%) = 0 (0) +Other time (%) = 0.00023222 (10.8054) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.77839 Mbytes +Step Temp PotEng pe Press press + 2800 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 + 2810 2412.4241 -2027.6317 -2027.6317 15469.234 -15469.234 + 2820 2433.3247 -2028.1834 -2028.1834 15201.856 -15201.856 + 2830 2438.1893 -2027.8283 -2027.8283 14129.885 -14129.885 + 2840 2405.7542 -2025.1562 -2025.1562 13757.575 -13757.575 + 2850 2398.0471 -2024.2031 -2024.2031 14557.945 -14557.945 +Loop time of 0.124119 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.46503 Mbytes +Step Temp PotEng pe Press press + 2850 2398.0471 -2024.2031 -2024.2031 14557.945 -14557.945 + 2873 2398.0471 -2213.2975 -2213.2975 13081.945 -13081.945 +Loop time of 0.0518172 on 1 procs for 23 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2024.20309658 -2213.28984737 -2213.29751659 + Force two-norm initial, final = 69.6798 0.263914 + Force max component initial, final = 7.19902 0.028895 + Final line search alpha, max atom move = 0.0625 0.00180593 + Iterations, force evaluations = 23 45 + +Pair time (%) = 0.171612 (331.188) +Neigh time (%) = 0.00338387 (6.53041) +Comm time (%) = 0.000901222 (1.73923) +Outpt time (%) = 0.000331879 (0.64048) +Other time (%) = -0.124412 (-240.098) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14252 ave 14252 max 14252 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14252 +Ave neighs/atom = 27.8904 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.2743 Mbytes +Step Temp PotEng pe Press press + 2850 0 -2213.3254 -2213.3254 -3384.6162 3384.6162 + 2860 1.7695425e-10 -2213.3254 -2213.3254 -3384.6162 3384.6162 + 2870 1.9401677e-09 -2213.3254 -2213.3254 -3384.6161 3384.6161 + 2880 9.4725696e-09 -2213.3255 -2213.3255 -3384.6161 3384.6161 + 2890 5.0893197e-08 -2213.3255 -2213.3255 -3384.6158 3384.6158 + 2900 1.9974114e-07 -2213.3256 -2213.3256 -3384.6148 3384.6148 + 2910 9.4038785e-07 -2213.326 -2213.326 -3384.6083 3384.6083 + 2920 3.2431228e-06 -2213.3274 -2213.3274 -3384.573 3384.573 + 2930 9.431934e-06 -2213.3316 -2213.3316 -3384.2222 3384.2222 + 2940 5.5836352e-06 -2213.3337 -2213.3337 -3383.7728 3383.7728 + 2950 6.1718859e-06 -2213.336 -2213.336 -3383.3399 3383.3399 + 2960 1.0296465e-06 -2213.3367 -2213.3367 -3383.2966 3383.2966 + 2970 2.5319758e-07 -2213.3372 -2213.3372 -3383.3338 3383.3338 + 2980 2.1646759e-07 -2213.3373 -2213.3373 -3383.2883 3383.2883 + 2990 7.3794339e-08 -2213.3373 -2213.3373 -3383.5257 3383.5257 + 2992 1.3580253e-07 -2213.3374 -2213.3374 -3383.3635 3383.3635 +Loop time of 0.141093 on 1 procs for 142 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.32544812 -2213.33736674 -2213.33737436 + Force two-norm initial, final = 0.452633 0.00973185 + Force max component initial, final = 0.0407944 0.000830656 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 142 142 + +Pair time (%) = 0.127438 (90.3222) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00115967 (0.821917) +Outpt time (%) = 0.000954866 (0.676764) +Other time (%) = 0.0115402 (8.17913) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.2743 Mbytes +Step Temp PotEng pe Press press + 2992 0 -2213.3374 -2213.3374 -3383.3635 3383.3635 + 2993 6.6331014e-16 -2213.3374 -2213.3374 -3383.3635 3383.3635 +Loop time of 0.00214911 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737436 -2213.33737436 -2213.33737436 + Force two-norm initial, final = 0.00973185 0.00973185 + Force max component initial, final = 0.000830656 0.000830656 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00189519 (88.185) +Neigh time (%) = 0 (0) +Comm time (%) = 1.43051e-05 (0.665631) +Outpt time (%) = 0 (0) +Other time (%) = 0.000239611 (11.1493) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.2743 Mbytes +Step Temp PotEng pe Press press + 2850 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 + 2860 2404.729 -2027.7204 -2027.7204 15400.727 -15400.727 + 2870 2422.7803 -2028.5929 -2028.5929 15070.856 -15070.856 + 2880 2425.2674 -2028.5014 -2028.5014 13976.234 -13976.234 + 2890 2390.8054 -2026.0298 -2026.0298 13611.01 -13611.01 + 2900 2383.7979 -2025.3795 -2025.3795 14413.966 -14413.966 +Loop time of 0.124087 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.96094 Mbytes +Step Temp PotEng pe Press press + 2900 2383.7979 -2025.3795 -2025.3795 14413.966 -14413.966 + 2921 2383.7979 -2213.2605 -2213.2605 12984.551 -12984.551 +Loop time of 0.0418 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2025.37947819 -2213.24070034 -2213.26050682 + Force two-norm initial, final = 69.489 0.5464 + Force max component initial, final = 7.17338 0.109358 + Final line search alpha, max atom move = 0.0985441 0.0107766 + Iterations, force evaluations = 21 34 + +Pair time (%) = 0.161726 (386.904) +Neigh time (%) = 0.00337696 (8.07885) +Comm time (%) = 0.000819921 (1.96153) +Outpt time (%) = 0.000344038 (0.823057) +Other time (%) = -0.124467 (-297.767) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14252 ave 14252 max 14252 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14252 +Ave neighs/atom = 27.8904 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.77021 Mbytes +Step Temp PotEng pe Press press + 2900 0 -2213.3254 -2213.3254 -3384.6162 3384.6162 + 2910 1.7695422e-10 -2213.3254 -2213.3254 -3384.6162 3384.6162 + 2920 1.9401625e-09 -2213.3254 -2213.3254 -3384.6161 3384.6161 + 2930 9.4723829e-09 -2213.3255 -2213.3255 -3384.6161 3384.6161 + 2940 5.0888576e-08 -2213.3255 -2213.3255 -3384.6158 3384.6158 + 2950 1.9964868e-07 -2213.3256 -2213.3256 -3384.6148 3384.6148 + 2960 9.3864595e-07 -2213.326 -2213.326 -3384.6083 3384.6083 + 2970 3.2133117e-06 -2213.3274 -2213.3274 -3384.5732 3384.5732 + 2980 9.1043693e-06 -2213.3315 -2213.3315 -3384.2281 3384.2281 + 2990 5.9889463e-06 -2213.3337 -2213.3337 -3383.7978 3383.7978 + 3000 6.0909447e-06 -2213.3361 -2213.3361 -3383.3235 3383.3235 + 3010 1.1020675e-06 -2213.3367 -2213.3367 -3383.273 3383.273 + 3020 2.5607335e-07 -2213.3372 -2213.3372 -3383.3372 3383.3372 + 3030 2.5821495e-07 -2213.3373 -2213.3373 -3383.2699 3383.2699 + 3040 9.2431557e-08 -2213.3373 -2213.3373 -3383.5296 3383.5296 + 3050 1.9215306e-08 -2213.3374 -2213.3374 -3383.3309 3383.3309 + 3059 2.8044548e-08 -2213.3374 -2213.3374 -3383.4003 3383.4003 +Loop time of 0.154929 on 1 procs for 159 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.32544812 -2213.33738048 -2213.33738371 + Force two-norm initial, final = 0.452633 0.005022 + Force max component initial, final = 0.0407944 0.000497738 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 159 159 + +Pair time (%) = 0.141671 (91.4426) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00128794 (0.831307) +Outpt time (%) = 0.00101185 (0.653104) +Other time (%) = 0.0109582 (7.07304) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.77021 Mbytes +Step Temp PotEng pe Press press + 3059 0 -2213.3374 -2213.3374 -3383.4003 3383.4003 + 3060 1.7663626e-16 -2213.3374 -2213.3374 -3383.4003 3383.4003 +Loop time of 0.00219822 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738371 -2213.33738371 -2213.33738371 + Force two-norm initial, final = 0.005022 0.005022 + Force max component initial, final = 0.000497738 0.000497738 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00199699 (90.846) +Neigh time (%) = 0 (0) +Comm time (%) = 1.57356e-05 (0.715835) +Outpt time (%) = 0 (0) +Other time (%) = 0.00018549 (8.43818) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.77021 Mbytes +Step Temp PotEng pe Press press + 2800 2392.061 -2029.9932 -2029.9932 14021.343 -14021.343 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2800 2392.061 -2029.9932 -2029.9932 14021.343 -14021.343 + 2810 2396.8536 -2030.1194 -2030.1194 14480.938 -14480.938 + 2820 2364.8764 -2027.8363 -2027.8363 15330.984 -15330.984 + 2830 2353.8582 -2026.9127 -2026.9127 16154.06 -16154.06 + 2840 2317.5702 -2024.2659 -2024.2659 15691.945 -15691.945 + 2850 2340.0646 -2025.4219 -2025.4219 15146.705 -15146.705 +Loop time of 0.125738 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 4.96912 Mbytes +Step Temp PotEng pe Press press + 2850 2340.0646 -2025.4219 -2025.4219 15146.705 -15146.705 + 2872 2340.0646 -2213.2962 -2213.2962 12691.516 -12691.516 +Loop time of 0.0496171 on 1 procs for 22 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2025.42191037 -2213.27439702 -2213.29616793 + Force two-norm initial, final = 71.2777 0.809472 + Force max component initial, final = 5.6272 0.101619 + Final line search alpha, max atom move = 0.0921193 0.0093611 + Iterations, force evaluations = 22 43 + +Pair time (%) = 0.170599 (343.832) +Neigh time (%) = 0.0039885 (8.03858) +Comm time (%) = 0.000895262 (1.80434) +Outpt time (%) = 0.00033021 (0.665517) +Other time (%) = -0.126196 (-254.341) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 3 +Dangerous builds = 0 +Memory usage per processor = 4.77839 Mbytes +Step Temp PotEng pe Press press + 2850 0 -2213.2992 -2213.2992 -3398.9572 3398.9572 + 2860 1.6279611e-10 -2213.2992 -2213.2992 -3398.9571 3398.9571 + 2870 1.7849173e-09 -2213.2993 -2213.2993 -3398.9555 3398.9555 + 2880 8.7143597e-09 -2213.2993 -2213.2993 -3398.9483 3398.9483 + 2890 4.6809826e-08 -2213.2993 -2213.2993 -3398.9094 3398.9094 + 2900 1.8363933e-07 -2213.2994 -2213.2994 -3398.7675 3398.7675 + 2910 8.6170248e-07 -2213.2998 -2213.2998 -3398.0514 3398.0514 + 2920 2.9773248e-06 -2213.301 -2213.301 -3395.6131 3395.6131 + 2930 9.8212459e-06 -2213.3047 -2213.3047 -3386.0795 3386.0795 + 2940 1.7499882e-05 -2213.3119 -2213.3119 -3385.5408 3385.5408 + 2950 3.0177192e-05 -2213.3285 -2213.3285 -3378.4369 3378.4369 + 2960 2.7297197e-06 -2213.3362 -2213.3362 -3385.0627 3385.0627 + 2970 1.8638665e-07 -2213.3364 -2213.3364 -3383.5138 3383.5138 + 2980 5.9603793e-07 -2213.3367 -2213.3367 -3383.3198 3383.3198 + 2990 7.006857e-08 -2213.337 -2213.337 -3383.4814 3383.4814 + 3000 2.5559786e-08 -2213.337 -2213.337 -3383.4044 3383.4044 + 3010 1.8006636e-07 -2213.3371 -2213.3371 -3383.3905 3383.3905 + 3020 1.0650433e-08 -2213.3373 -2213.3373 -3383.4344 3383.4344 + 3030 4.1364453e-09 -2213.3373 -2213.3373 -3383.3959 3383.3959 + 3040 2.8522864e-08 -2213.3373 -2213.3373 -3383.4109 3383.4109 + 3048 9.9091054e-08 -2213.3373 -2213.3373 -3383.4013 3383.4013 +Loop time of 0.195716 on 1 procs for 198 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29924988 -2213.3373174 -2213.33732599 + Force two-norm initial, final = 0.434148 0.00859296 + Force max component initial, final = 0.0470123 0.000544088 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 198 198 + +Pair time (%) = 0.176011 (89.9318) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00159001 (0.812409) +Outpt time (%) = 0.00128007 (0.654045) +Other time (%) = 0.016835 (8.60174) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.77839 Mbytes +Step Temp PotEng pe Press press + 3048 0 -2213.3373 -2213.3373 -3383.4013 3383.4013 + 3050 2.0685786e-15 -2213.3373 -2213.3373 -3383.4013 3383.4013 + 3060 1.0853733e-13 -2213.3373 -2213.3373 -3383.4013 3383.4013 + 3070 1.0179844e-12 -2213.3373 -2213.3373 -3383.4013 3383.4013 + 3080 4.7056433e-12 -2213.3373 -2213.3373 -3383.4013 3383.4013 + 3090 2.507672e-11 -2213.3373 -2213.3373 -3383.4013 3383.4013 + 3100 9.7109667e-11 -2213.3373 -2213.3373 -3383.4013 3383.4013 + 3110 4.71242e-10 -2213.3373 -2213.3373 -3383.4012 3383.4012 + 3115 8.8256003e-10 -2213.3373 -2213.3373 -3383.401 3383.401 +Loop time of 0.067472 on 1 procs for 67 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33732599 -2213.33732647 -2213.33732653 + Force two-norm initial, final = 0.00859296 0.00855192 + Force max component initial, final = 0.000544088 0.000540359 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 67 67 + +Pair time (%) = 0.0600731 (89.0342) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000549078 (0.813787) +Outpt time (%) = 0.000467062 (0.692231) +Other time (%) = 0.0063827 (9.45978) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.77839 Mbytes +Step Temp PotEng pe Press press + 2850 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 + 2860 2404.5912 -2027.7236 -2027.7236 15399.233 -15399.233 + 2870 2423.0464 -2028.5981 -2028.5981 15072.057 -15072.057 + 2880 2426.0526 -2028.4878 -2028.4878 13984.219 -13984.219 + 2890 2392.1902 -2025.9832 -2025.9832 13627.144 -13627.144 + 2900 2385.9017 -2025.2937 -2025.2937 14438.04 -14438.04 +Loop time of 0.12399 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.46503 Mbytes +Step Temp PotEng pe Press press + 2900 2385.9017 -2025.2937 -2025.2937 14438.04 -14438.04 + 2923 2385.9017 -2213.3079 -2213.3079 13002.592 -13002.592 +Loop time of 0.0507891 on 1 procs for 23 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2025.29370324 -2213.29495158 -2213.30793757 + Force two-norm initial, final = 69.5104 0.331641 + Force max component initial, final = 7.176 0.0440265 + Final line search alpha, max atom move = 0.0512131 0.00225473 + Iterations, force evaluations = 23 44 + +Pair time (%) = 0.228643 (450.182) +Neigh time (%) = 0.00334692 (6.58984) +Comm time (%) = 0.00142622 (2.80812) +Outpt time (%) = 0.000814915 (1.60451) +Other time (%) = -0.183442 (-361.184) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14252 ave 14252 max 14252 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14252 +Ave neighs/atom = 27.8904 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.2743 Mbytes +Step Temp PotEng pe Press press + 2900 0 -2213.2992 -2213.2992 -3398.9572 3398.9572 + 2910 1.6279599e-10 -2213.2992 -2213.2992 -3398.9571 3398.9571 + 2920 1.7848979e-09 -2213.2993 -2213.2993 -3398.9555 3398.9555 + 2930 8.7136686e-09 -2213.2993 -2213.2993 -3398.9483 3398.9483 + 2940 4.6792701e-08 -2213.2993 -2213.2993 -3398.9094 3398.9094 + 2950 1.8329523e-07 -2213.2994 -2213.2994 -3398.7676 3398.7676 + 2960 8.5509924e-07 -2213.2998 -2213.2998 -3398.0536 3398.0536 + 2970 2.8538995e-06 -2213.301 -2213.301 -3395.6492 3395.6492 + 2980 7.7919122e-06 -2213.3044 -2213.3044 -3386.606 3386.606 + 2990 1.7802302e-05 -2213.3114 -2213.3114 -3385.7255 3385.7255 + 3000 4.149707e-05 -2213.3297 -2213.3297 -3381.5721 3381.5721 + 3010 1.9587309e-06 -2213.3368 -2213.3368 -3377.5836 3377.5836 + 3020 2.2635944e-07 -2213.3372 -2213.3372 -3383.5118 3383.5118 + 3030 2.4648745e-07 -2213.3373 -2213.3373 -3383.7321 3383.7321 + 3040 3.3556561e-08 -2213.3373 -2213.3373 -3383.2212 3383.2212 + 3050 5.6671949e-08 -2213.3373 -2213.3373 -3383.6606 3383.6606 + 3052 9.1091125e-08 -2213.3374 -2213.3374 -3383.5584 3383.5584 +Loop time of 0.152907 on 1 procs for 152 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29924988 -2213.33734737 -2213.33735747 + Force two-norm initial, final = 0.434148 0.00951572 + Force max component initial, final = 0.0470123 0.000998659 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 152 152 + +Pair time (%) = 0.136476 (89.2545) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00122619 (0.801917) +Outpt time (%) = 0.00101495 (0.663769) +Other time (%) = 0.0141895 (9.27982) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.2743 Mbytes +Step Temp PotEng pe Press press + 3052 0 -2213.3374 -2213.3374 -3383.5584 3383.5584 + 3053 6.3417579e-16 -2213.3374 -2213.3374 -3383.5584 3383.5584 +Loop time of 0.00207615 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33735747 -2213.33735747 -2213.33735747 + Force two-norm initial, final = 0.00951572 0.00951572 + Force max component initial, final = 0.000998659 0.000998659 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.0018599 (89.5843) +Neigh time (%) = 0 (0) +Comm time (%) = 1.57356e-05 (0.757924) +Outpt time (%) = 0 (0) +Other time (%) = 0.00020051 (9.65779) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.2743 Mbytes +Step Temp PotEng pe Press press + 2900 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 + 2910 2403.4593 -2027.7367 -2027.7367 15389.133 -15389.133 + 2920 2421.5309 -2028.6582 -2028.6582 15053.071 -15053.071 + 2930 2424.2302 -2028.5849 -2028.5849 13962.455 -13962.455 + 2940 2390.1271 -2026.1069 -2026.1069 13607.108 -13607.108 + 2950 2384.0336 -2025.4579 -2025.4579 14419.37 -14419.37 +Loop time of 0.123515 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.96094 Mbytes +Step Temp PotEng pe Press press + 2950 2384.0336 -2025.4579 -2025.4579 14419.37 -14419.37 + 2972 2384.0336 -2213.2979 -2213.2979 12986.291 -12986.291 +Loop time of 0.0476751 on 1 procs for 22 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2025.45791285 -2213.2839242 -2213.29793441 + Force two-norm initial, final = 69.4843 0.612751 + Force max component initial, final = 7.17247 0.0619012 + Final line search alpha, max atom move = 0.125 0.00773765 + Iterations, force evaluations = 22 41 + +Pair time (%) = 0.166952 (350.188) +Neigh time (%) = 0.00334787 (7.02226) +Comm time (%) = 0.000874281 (1.83383) +Outpt time (%) = 0.00033617 (0.705127) +Other time (%) = -0.123836 (-259.749) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14252 ave 14252 max 14252 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14252 +Ave neighs/atom = 27.8904 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 5.77021 Mbytes +Step Temp PotEng pe Press press + 2950 0 -2213.2992 -2213.2992 -3398.9572 3398.9572 + 2960 1.6279608e-10 -2213.2992 -2213.2992 -3398.9571 3398.9571 + 2970 1.7849125e-09 -2213.2993 -2213.2993 -3398.9555 3398.9555 + 2980 8.7141869e-09 -2213.2993 -2213.2993 -3398.9483 3398.9483 + 2990 4.6805541e-08 -2213.2993 -2213.2993 -3398.9094 3398.9094 + 3000 1.8355286e-07 -2213.2994 -2213.2994 -3398.7676 3398.7676 + 3010 8.6001101e-07 -2213.2998 -2213.2998 -3398.052 3398.052 + 3020 2.9426873e-06 -2213.301 -2213.301 -3395.6229 3395.6229 + 3030 8.8734387e-06 -2213.3046 -2213.3046 -3386.2672 3386.2672 + 3040 1.7104048e-05 -2213.3116 -2213.3116 -3385.5173 3385.5173 + 3050 3.6204329e-05 -2213.3291 -2213.3291 -3379.711 3379.711 + 3060 2.0470768e-06 -2213.3363 -2213.3363 -3384.0926 3384.0926 + 3070 2.4644478e-07 -2213.3364 -2213.3364 -3383.4077 3383.4077 + 3080 5.7172137e-07 -2213.3366 -2213.3366 -3383.3779 3383.3779 + 3090 7.902199e-08 -2213.337 -2213.337 -3383.4738 3383.4738 + 3100 2.585999e-08 -2213.337 -2213.337 -3383.4027 3383.4027 + 3110 1.5972969e-07 -2213.3371 -2213.3371 -3383.4101 3383.4101 + 3120 3.6980881e-07 -2213.3373 -2213.3373 -3383.3653 3383.3653 + 3125 4.8892782e-08 -2213.3373 -2213.3373 -3383.395 3383.395 +Loop time of 0.171269 on 1 procs for 175 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29924988 -2213.33732995 -2213.33733553 + Force two-norm initial, final = 0.434148 0.00889384 + Force max component initial, final = 0.0470123 0.000627106 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 175 175 + +Pair time (%) = 0.155857 (91.0014) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00139594 (0.815057) +Outpt time (%) = 0.00114584 (0.669029) +Other time (%) = 0.0128701 (7.51453) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.77021 Mbytes +Step Temp PotEng pe Press press + 3125 0 -2213.3373 -2213.3373 -3383.395 3383.395 + 3126 5.5399387e-16 -2213.3373 -2213.3373 -3383.395 3383.395 +Loop time of 0.00207901 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33733553 -2213.33733553 -2213.33733553 + Force two-norm initial, final = 0.00889384 0.00889384 + Force max component initial, final = 0.000627106 0.000627106 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.001863 (89.6101) +Neigh time (%) = 0 (0) +Comm time (%) = 1.69277e-05 (0.81422) +Outpt time (%) = 0 (0) +Other time (%) = 0.00019908 (9.57569) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.77021 Mbytes +Step Temp PotEng pe Press press + 2950 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 + 2960 2403.3056 -2027.739 -2027.739 15387.673 -15387.673 + 2970 2421.5097 -2028.6655 -2028.6655 15051.928 -15051.928 + 2980 2424.4699 -2028.5872 -2028.5872 13964.417 -13964.417 + 2990 2390.7679 -2026.0936 -2026.0936 13614.412 -13614.412 + 3000 2385.3144 -2025.421 -2025.421 14433.761 -14433.761 +Loop time of 0.123146 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.45685 Mbytes +Step Temp PotEng pe Press press + 3000 2385.3144 -2025.421 -2025.421 14433.761 -14433.761 + 3021 2385.3144 -2213.277 -2213.277 12990.841 -12990.841 +Loop time of 0.0439379 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2025.42101724 -2213.26051876 -2213.27699844 + Force two-norm initial, final = 69.4956 0.686228 + Force max component initial, final = 7.17382 0.0925357 + Final line search alpha, max atom move = 0.125 0.011567 + Iterations, force evaluations = 21 37 + +Pair time (%) = 0.162951 (370.867) +Neigh time (%) = 0.00333977 (7.6011) +Comm time (%) = 0.000845909 (1.92524) +Outpt time (%) = 0.000329018 (0.748824) +Other time (%) = -0.123528 (-281.142) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14252 ave 14252 max 14252 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14252 +Ave neighs/atom = 27.8904 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 6.26612 Mbytes +Step Temp PotEng pe Press press + 3000 0 -2213.2992 -2213.2992 -3398.9572 3398.9572 + 3010 1.6279611e-10 -2213.2992 -2213.2992 -3398.9571 3398.9571 + 3020 1.7849169e-09 -2213.2993 -2213.2993 -3398.9555 3398.9555 + 3030 8.7143444e-09 -2213.2993 -2213.2993 -3398.9483 3398.9483 + 3040 4.6809443e-08 -2213.2993 -2213.2993 -3398.9094 3398.9094 + 3050 1.8363125e-07 -2213.2994 -2213.2994 -3398.7676 3398.7676 + 3060 8.615133e-07 -2213.2998 -2213.2998 -3398.0515 3398.0515 + 3070 2.9706268e-06 -2213.301 -2213.301 -3395.6147 3395.6147 + 3080 9.1809224e-06 -2213.3046 -2213.3046 -3386.1629 3386.1629 + 3090 1.6200234e-05 -2213.3115 -2213.3115 -3385.2769 3385.2769 + 3100 3.477492e-05 -2213.3287 -2213.3287 -3379.189 3379.189 + 3110 1.8586562e-06 -2213.3361 -2213.3361 -3384.1799 3384.1799 + 3120 2.4657993e-07 -2213.3362 -2213.3362 -3383.4056 3383.4056 + 3130 5.866218e-07 -2213.3365 -2213.3365 -3383.4177 3383.4177 + 3140 1.5669642e-06 -2213.3371 -2213.3371 -3383.3353 3383.3353 + 3150 1.6143736e-08 -2213.3372 -2213.3372 -3383.4499 3383.4499 + 3160 1.0569346e-07 -2213.3373 -2213.3373 -3383.4684 3383.4684 + 3170 1.1315902e-08 -2213.3374 -2213.3374 -3383.4718 3383.4718 + 3172 3.3084517e-08 -2213.3374 -2213.3374 -3383.4022 3383.4022 +Loop time of 0.1693 on 1 procs for 172 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29924988 -2213.33736485 -2213.33736852 + Force two-norm initial, final = 0.434148 0.00652488 + Force max component initial, final = 0.0470123 0.000618493 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 172 172 + +Pair time (%) = 0.153335 (90.5697) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00138927 (0.820593) +Outpt time (%) = 0.00115895 (0.684555) +Other time (%) = 0.0134172 (7.92513) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 6.26612 Mbytes +Step Temp PotEng pe Press press + 3172 0 -2213.3374 -2213.3374 -3383.4022 3383.4022 + 3173 2.9817463e-16 -2213.3374 -2213.3374 -3383.4022 3383.4022 +Loop time of 0.00214005 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33736852 -2213.33736852 -2213.33736852 + Force two-norm initial, final = 0.00652488 0.00652488 + Force max component initial, final = 0.000618493 0.000618493 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00186205 (87.0098) +Neigh time (%) = 0 (0) +Comm time (%) = 1.62125e-05 (0.757576) +Outpt time (%) = 0 (0) +Other time (%) = 0.000261784 (12.2326) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Loop time of 39.1984 on 1 procs for 21 steps with 511 atoms + +TAD stats: + NEB time (%) = 18.1767 (46.371) + Dynamics time (%) = 14.3192 (36.5302) + Quench time (%) = 5.67996 (14.4903) + Comm time (%) = 0 (0) + Output time (%) = 0 (0) + Other time (%) = 1.02251 (2.60855) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 327 +Dangerous builds = 0 diff --git a/examples/tad/log.tad.1.18Feb13.linux.3 b/examples/tad/log.tad.1.18Feb13.linux.3 new file mode 100644 index 000000000..def4be96f --- /dev/null +++ b/examples/tad/log.tad.1.18Feb13.linux.3 @@ -0,0 +1,7814 @@ +LAMMPS (18 Feb 2013) +Processor partition = 1 +# temperature accelerated dynamics model for a single vacancy in bulk Si +# events occur when a neighboring atom diffuses to the vacant site +# run this on multiple partitions as +# mpirun -np 3 lmp_g++ -partition 3x1 -in in.tad + +units metal + +atom_style atomic +atom_modify map array +boundary p p p +atom_modify sort 0 0.0 + +# temperatures +variable tlo equal 1800.0 +variable thi equal 2400.0 + +# coordination number cutoff + +variable r equal 2.835 + +# minimization parameters + +variable etol equal 1.0e-5 +variable ftol equal 1.0e-5 +variable maxiter equal 100 +variable maxeval equal 100 +variable dmax equal 1.0e-1 + +# diamond unit cell + +variable a equal 5.431 +lattice custom $a a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25 +lattice custom 5.4310000000000000497 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25 +Lattice spacing in x,y,z = 5.431 5.431 5.431 + +region myreg block 0 4 0 4 0 4 +create_box 1 myreg +Created orthogonal box = (0 0 0) to (21.724 21.724 21.724) + 1 by 1 by 1 MPI processor grid +create_atoms 1 region myreg +Created 512 atoms + +mass 1 28.06 + +group Si type 1 +512 atoms in group Si + +velocity all create ${thi} 5287286 mom yes rot yes dist gaussian +velocity all create 2400 5287286 mom yes rot yes dist gaussian + +# make a vacancy + +group del id 300 +1 atoms in group del +delete_atoms group del +Deleted 1 atoms, new total = 511 + +pair_style sw +pair_coeff * * Si.sw Si + +thermo 10 + +fix 1 all nve +fix 2 all langevin ${thi} ${thi} 0.1 48278 +fix 2 all langevin 2400 ${thi} 0.1 48278 +fix 2 all langevin 2400 2400 0.1 48278 + +timestep 1.0e-3 +neighbor 1.0 bin +neigh_modify every 1 delay 10 check yes + +# equilibrate + +run 1000 +Memory usage per processor = 2.0318 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 2397.3877 -2211.666 0 -2053.6238 16437.395 + 10 1408.3954 -2139.6418 0 -2046.7966 19704.911 + 20 1093.6239 -2098.8191 0 -2026.7244 19039.499 + 30 1697.5623 -2125.7046 0 -2013.7967 14407.763 + 40 1432.3638 -2098.9446 0 -2004.5194 13762.586 + 50 1355.5121 -2075.899 0 -1986.54 15232.765 + 60 1740.8873 -2091.9136 0 -1977.1496 12856.126 + 70 1729.3154 -2080.3289 0 -1966.3278 13304.077 + 80 1544.9927 -2060.2808 0 -1958.4307 14545.574 + 90 1856.846 -2074.3867 0 -1951.9784 14679.213 + 100 1926.6837 -2075.6481 0 -1948.6359 15581.373 + 110 1952.0127 -2066.2941 0 -1937.6122 17867.407 + 120 2127.5273 -2070.5556 0 -1930.3033 18800.477 + 130 2263.2625 -2070.7786 0 -1921.5783 17480.258 + 140 2108.2074 -2055.1663 0 -1916.1876 18061.09 + 150 2108.0709 -2056.9914 0 -1918.0217 16185.697 + 160 2250.38 -2061.9776 0 -1913.6265 14775.208 + 170 2094.3406 -2051.5912 0 -1913.5267 15618.246 + 180 2133.2342 -2054.0585 0 -1913.43 14703.698 + 190 2167.8664 -2054.4793 0 -1911.5678 14412.634 + 200 2081.1592 -2044.2284 0 -1907.0328 16067.013 + 210 2193.7422 -2046.2424 0 -1901.6251 17491.305 + 220 2402.1726 -2058.7802 0 -1900.4225 16445.048 + 230 2236.7528 -2050.463 0 -1903.0103 15555.164 + 240 2073.9668 -2040.1169 0 -1903.3955 14943.188 + 250 2257.4854 -2050.8203 0 -1902.0008 15445.431 + 260 2315.568 -2051.1362 0 -1898.4877 16359.564 + 270 2262.0937 -2049.0576 0 -1899.9343 15948.584 + 280 2309.251 -2049.7917 0 -1897.5597 14754.994 + 290 2222.9618 -2047.2347 0 -1900.6911 14707.58 + 300 2150.8078 -2041.3575 0 -1899.5705 16172.518 + 310 2228.9047 -2040.8171 0 -1893.8817 17426.066 + 320 2376.2682 -2048.5423 0 -1891.8923 15802.606 + 330 2320.7227 -2042.4295 0 -1889.4413 16474.996 + 340 2310.4682 -2042.508 0 -1890.1957 16597.877 + 350 2466.8374 -2045.3922 0 -1882.7716 17771.513 + 360 2382.7707 -2044.9519 0 -1887.8733 16757.953 + 370 2318.9975 -2047.2097 0 -1894.3352 15267.698 + 380 2227.9435 -2038.9468 0 -1892.0748 15167.633 + 390 2241.238 -2035.6191 0 -1887.8707 16413.388 + 400 2298.3869 -2035.5143 0 -1883.9985 17573.361 + 410 2439.1094 -2041.2185 0 -1880.4259 17417.366 + 420 2438.0816 -2040.4181 0 -1879.6933 17000.799 + 430 2419.621 -2039.4524 0 -1879.9446 17277.841 + 440 2400.3962 -2036.392 0 -1878.1515 17353.749 + 450 2400.084 -2034.8541 0 -1876.6341 17301.395 + 460 2443.232 -2038.2591 0 -1877.1947 15880.125 + 470 2399.563 -2032.3026 0 -1874.117 14524.504 + 480 2379.1642 -2028.2813 0 -1871.4404 15080.571 + 490 2257.134 -2030.7105 0 -1881.9142 13267.538 + 500 2303.4365 -2033.254 0 -1881.4053 13303.626 + 510 2224.8834 -2029.9027 0 -1883.2324 15142.358 + 520 2259.6418 -2032.3898 0 -1883.4281 14426.825 + 530 2244.3528 -2036.563 0 -1888.6093 13611.835 + 540 2289.2186 -2033.577 0 -1882.6656 14593.524 + 550 2314.1805 -2030.4002 0 -1877.8432 16550.978 + 560 2434.1597 -2038.2171 0 -1877.7507 15320.174 + 570 2356.8023 -2033.9511 0 -1878.5843 15767.645 + 580 2448.0436 -2037.9988 0 -1876.6172 15958.914 + 590 2483.692 -2034.8435 0 -1871.1118 16533.816 + 600 2428.7684 -2032.2828 0 -1872.1719 17139.354 + 610 2369.1226 -2030.2599 0 -1874.081 15171.807 + 620 2351.8958 -2032.3817 0 -1877.3384 12759.907 + 630 2419.4363 -2037.1648 0 -1877.6691 12759.528 + 640 2306.8968 -2027.1601 0 -1875.0833 13699.543 + 650 2240.4669 -2023.1048 0 -1875.4073 14586.771 + 660 2303.5839 -2027.6735 0 -1875.8151 15077.465 + 670 2379.955 -2030.0505 0 -1873.1575 15633.06 + 680 2354.1404 -2030.6415 0 -1875.4502 16414.371 + 690 2427.7365 -2032.9922 0 -1872.9493 17097.223 + 700 2475.846 -2034.693 0 -1871.4786 18851.309 + 710 2456.3338 -2031.7442 0 -1869.8161 19487.645 + 720 2447.4768 -2037.4819 0 -1876.1377 17474.031 + 730 2435.1585 -2037.6942 0 -1877.162 16882.364 + 740 2391.3302 -2037.1798 0 -1879.5369 16071.534 + 750 2326.452 -2029.9922 0 -1876.6263 16117.229 + 760 2257.6714 -2022.4776 0 -1873.6458 17738.278 + 770 2371.2269 -2027.8008 0 -1871.4832 18100.791 + 780 2407.1838 -2030.3917 0 -1871.7037 17026.917 + 790 2367.9404 -2026.9448 0 -1870.8438 16038.578 + 800 2374.6123 -2033.0121 0 -1876.4713 14038.371 + 810 2424.6786 -2036.3506 0 -1876.5093 14206.078 + 820 2168.9017 -2026.7054 0 -1883.7256 16263.054 + 830 2323.0047 -2033.1056 0 -1879.967 17703.971 + 840 2498.7372 -2040.984 0 -1876.2606 17876.907 + 850 2460.7818 -2036.0467 0 -1873.8254 18545.104 + 860 2492.3205 -2034.6257 0 -1870.3253 19534.056 + 870 2575.2601 -2040.6532 0 -1870.8852 18719.18 + 880 2401.7961 -2030.4479 0 -1872.1151 17576.352 + 890 2386.7565 -2029.1495 0 -1871.8081 16681.21 + 900 2331.1129 -2028.8907 0 -1875.2175 14827.322 + 910 2414.7425 -2029.6198 0 -1870.4335 15192.331 + 920 2454.6751 -2027.6775 0 -1865.8587 15974.309 + 930 2428.2206 -2031.2363 0 -1871.1615 16206.415 + 940 2338.8519 -2027.1405 0 -1872.9572 15790.925 + 950 2342.8708 -2025.5463 0 -1871.0979 14662.456 + 960 2446.3658 -2027.9008 0 -1866.6298 16178.407 + 970 2479.8875 -2029.3424 0 -1865.8616 15827.32 + 980 2477.0203 -2028.29 0 -1864.9982 14789.439 + 990 2409.3478 -2024.9793 0 -1866.1486 14519.793 + 1000 2403.9699 -2022.9475 0 -1864.4714 15470.426 +Loop time of 2.32045 on 1 procs for 1000 steps with 511 atoms + +Pair time (%) = 2.23561 (96.3438) +Neigh time (%) = 0.0379391 (1.63499) +Comm time (%) = 0.00937676 (0.404093) +Outpt time (%) = 0.00080061 (0.0345024) +Other time (%) = 0.0367236 (1.58261) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1021 ave 1021 max 1021 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 13046 ave 13046 max 13046 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 13046 +Ave neighs/atom = 25.5303 +Neighbor list builds = 56 +Dangerous builds = 0 + +# Eliminate COM motion +velocity all zero linear + +# only output atoms near vacancy + +compute coord all coord/atom $r +compute coord all coord/atom 2.8349999999999999645 + +#dump events all custom 1 dump.prd id type x y z +#dump_modify events thresh c_coord != 4 + +compute patom all pe/atom +compute pe all reduce sum c_patom +compute satom all stress/atom +compute str all reduce sum c_satom[1] c_satom[2] c_satom[3] +variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol) + +thermo_style custom step temp pe c_pe press v_press + +compute event all event/displace 1.0 + +unfix 1 +unfix 2 +fix 1 all nvt temp ${thi} ${thi} 0.1 +fix 1 all nvt temp 2400 ${thi} 0.1 +fix 1 all nvt temp 2400 2400 0.1 + +# tad nsteps nevent tlo thi delta_conf tmax compute +# [min etol ftol niter neval] +# [neb etol_neb ftol_neb n1steps n2steps nevery] +# [min_style min_style] +# [neb_style min_style] +# [neb_log logfile] + +tad 2000 50 ${tlo} ${thi} 0.05 1.0 event min ${etol} ${ftol} ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb +tad 2000 50 1800 ${thi} 0.05 1.0 event min ${etol} ${ftol} ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb +tad 2000 50 1800 2400 0.05 1.0 event min ${etol} ${ftol} ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb +tad 2000 50 1800 2400 0.05 1.0 event min 1.0000000000000000818e-05 ${ftol} ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb +tad 2000 50 1800 2400 0.05 1.0 event min 1.0000000000000000818e-05 1.0000000000000000818e-05 ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb +tad 2000 50 1800 2400 0.05 1.0 event min 1.0000000000000000818e-05 1.0000000000000000818e-05 100 ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb +tad 2000 50 1800 2400 0.05 1.0 event min 1.0000000000000000818e-05 1.0000000000000000818e-05 100 100 neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb +Memory usage per processor = 4.43506 Mbytes +Step Temp PotEng pe Press press + 1000 2402.628 -2022.9475 -2022.9475 15461.21 -15461.21 + 1010 2402.628 -2209.0552 -2209.0552 13124.77 -13124.77 + 1020 2402.628 -2213.2419 -2213.2419 13109.348 -13109.348 + 1022 2402.628 -2213.2803 -2213.2803 13111.643 -13111.643 +Loop time of 0.05654 on 1 procs for 22 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2022.94753371 -2213.26863148 -2213.28029768 + Force two-norm initial, final = 70.3784 0.377272 + Force max component initial, final = 5.75308 0.037084 + Final line search alpha, max atom move = 0.0625 0.00231775 + Iterations, force evaluations = 22 50 + +Pair time (%) = 2.28957 (4049.46) +Neigh time (%) = 0.0392489 (69.418) +Comm time (%) = 0.00982738 (17.3813) +Outpt time (%) = 0.000933647 (1.6513) +Other time (%) = -2.28304 (-4037.91) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1000 2402.628 -2022.9475 -2022.9475 15461.21 -15461.21 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1150 0 -2208.1718 -2208.1718 -3227.0211 3227.0211 + 1160 1.1733253e-07 -2208.1719 -2208.1719 -3227.0379 3227.0379 + 1170 1.2862776e-06 -2208.1726 -2208.1726 -3227.2138 3227.2138 + 1180 6.2760279e-06 -2208.1756 -2208.1756 -3227.9792 3227.9792 + 1190 3.3601038e-05 -2208.1922 -2208.1922 -3232.1574 3232.1574 + 1200 0.00013019566 -2208.2515 -2208.2515 -3247.1018 3247.1018 + 1210 0.00057570453 -2208.5222 -2208.5222 -3316.5011 3316.5011 + 1220 0.0016320654 -2209.1721 -2209.1721 -3492.6305 3492.6305 + 1230 0.0027148483 -2210.2729 -2210.2729 -3760.8155 3760.8155 + 1240 0.0024756439 -2211.5384 -2211.5384 -3542.7558 3542.7558 + 1250 0.0041839228 -2212.4358 -2212.4358 -3309.7579 3309.7579 + 1260 0.00019350505 -2209.2944 -2209.2944 -3498.3492 3498.3492 + 1270 0.0005266455 -2210.565 -2210.565 -3701.4099 3701.4099 + 1280 0.0013037694 -2211.6611 -2211.6611 -3514.6377 3514.6377 + 1290 0.00014758664 -2212.7112 -2212.7112 -3419.5491 3419.5491 + 1300 0.00056144907 -2213.0208 -2213.0208 -3366.2897 3366.2897 + 1310 1.2576152e-06 -2213.2324 -2213.2324 -3376.2886 3376.2886 + 1320 8.0337785e-05 -2213.2583 -2213.2583 -3398.8974 3398.8974 + 1330 7.8785645e-07 -2213.2969 -2213.2969 -3380.1374 3380.1374 + 1340 5.5694247e-06 -2213.2975 -2213.2975 -3385.1786 3385.1786 + 1350 6.9876434e-05 -2213.2909 -2213.2909 -3384.8581 3384.8581 +Loop time of 0.203291 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2208.17179808 -2213.29319585 -2213.29085797 + Force two-norm initial, final = 11.6554 0.335826 + Force max component initial, final = 6.62337 0.0362959 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.182448 (89.7474) +Neigh time (%) = 0.00127506 (0.627211) +Comm time (%) = 0.00163937 (0.806414) +Outpt time (%) = 0.00131607 (0.647383) +Other time (%) = 0.0166121 (8.17157) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14258 ave 14258 max 14258 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14258 +Ave neighs/atom = 27.9022 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1350 0 -2213.2909 -2213.2909 -3384.8586 3384.8586 + 1360 9.740913e-11 -2213.2909 -2213.2909 -3384.8586 3384.8586 + 1370 1.0680847e-09 -2213.2909 -2213.2909 -3384.8586 3384.8586 + 1380 5.2164951e-09 -2213.2909 -2213.2909 -3384.8585 3384.8585 + 1390 2.8072894e-08 -2213.2909 -2213.2909 -3384.8579 3384.8579 + 1400 1.1094315e-07 -2213.2908 -2213.2908 -3384.8557 3384.8557 + 1410 5.3869668e-07 -2213.2907 -2213.2907 -3384.8451 3384.8451 + 1420 2.0968729e-06 -2213.2904 -2213.2904 -3384.8124 3384.8124 + 1430 9.9189874e-06 -2213.2886 -2213.2886 -3384.7473 3384.7473 + 1440 3.162191e-05 -2213.2813 -2213.2813 -3385.2135 3385.2135 + 1450 8.1692841e-05 -2213.2346 -2213.2346 -3388.5611 3388.5611 + 1460 5.5542794e-09 -2213.2194 -2213.2194 -3390.1489 3390.1489 + 1470 3.2030586e-07 -2213.222 -2213.222 -3389.9284 3389.9284 + 1480 8.5704734e-07 -2213.2313 -2213.2313 -3389.5386 3389.5386 + 1490 2.3162399e-10 -2213.2352 -2213.2352 -3389.2452 3389.2452 + 1500 4.2370897e-08 -2213.2356 -2213.2356 -3389.2006 3389.2006 + 1510 1.7640748e-07 -2213.2388 -2213.2388 -3388.9272 3388.9272 +Loop time of 0.160341 on 1 procs for 160 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29085797 -2213.23820957 -2213.23875112 + Force two-norm initial, final = 0.335826 0.00809973 + Force max component initial, final = 0.0362959 0.000736646 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 160 160 + +Pair time (%) = 0.140505 (87.6286) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00129938 (0.810386) +Outpt time (%) = 0.000983715 (0.613514) +Other time (%) = 0.0175533 (10.9475) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1550 0 -2212.7878 -2212.7878 -3603.9978 3603.9978 + 1560 8.5937597e-10 -2212.7878 -2212.7878 -3603.9976 3603.9976 + 1570 9.4221974e-09 -2212.7878 -2212.7878 -3603.9952 3603.9952 + 1580 4.5997797e-08 -2212.7878 -2212.7878 -3603.9849 3603.9849 + 1590 2.4700006e-07 -2212.7879 -2212.7879 -3603.9283 3603.9283 + 1600 9.6740827e-07 -2212.7884 -2212.7884 -3603.7217 3603.7217 + 1610 4.5086458e-06 -2212.7905 -2212.7905 -3602.6662 3602.6662 + 1620 1.4938245e-05 -2212.797 -2212.797 -3598.91 3598.91 + 1630 3.368484e-05 -2212.8116 -2212.8116 -3581.0284 3581.0284 + 1640 2.2812554e-05 -2212.819 -2212.819 -3561.2473 3561.2473 + 1650 1.6694571e-05 -2212.8229 -2212.8229 -3537.3927 3537.3927 + 1660 1.178121e-05 -2212.8229 -2212.8229 -3524.9391 3524.9391 + 1670 6.2482459e-07 -2212.8265 -2212.8265 -3531.1619 3531.1619 + 1680 1.0890234e-06 -2212.827 -2212.827 -3534.188 3534.188 + 1690 3.986313e-08 -2212.8271 -2212.8271 -3540.0966 3540.0966 + 1700 3.6991708e-08 -2212.8272 -2212.8272 -3540.5581 3540.5581 + 1710 1.0460742e-07 -2212.8273 -2212.8273 -3539.2859 3539.2859 + 1716 9.1985495e-09 -2212.8273 -2212.8273 -3538.6767 3538.6767 +Loop time of 0.166743 on 1 procs for 166 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.78775693 -2212.82728644 -2212.827288 + Force two-norm initial, final = 0.997487 0.00937149 + Force max component initial, final = 0.231841 0.00102351 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 166 166 + +Pair time (%) = 0.152166 (91.2576) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0013783 (0.8266) +Outpt time (%) = 0.00105739 (0.634141) +Other time (%) = 0.0121417 (7.28169) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14248 ave 14248 max 14248 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14248 +Ave neighs/atom = 27.8826 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1716 0 -2212.8273 -2212.8273 -3538.6767 3538.6767 + 1717 6.1538879e-16 -2212.8273 -2212.8273 -3538.6767 3538.6767 +Loop time of 0.00216007 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.827288 -2212.827288 -2212.827288 + Force two-norm initial, final = 0.00937371 0.00937371 + Force max component initial, final = 0.00102355 0.00102355 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00194597 (90.0883) +Neigh time (%) = 0 (0) +Comm time (%) = 1.5974e-05 (0.739514) +Outpt time (%) = 0 (0) +Other time (%) = 0.000198126 (9.17219) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14250 ave 14250 max 14250 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14250 +Ave neighs/atom = 27.8865 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1950 0 -2209.3761 -2209.3761 -3142.2135 3142.2135 + 1960 8.0693615e-08 -2209.3762 -2209.3762 -3142.2256 3142.2256 + 1970 8.8464021e-07 -2209.3766 -2209.3766 -3142.3526 3142.3526 + 1980 4.3168586e-06 -2209.3787 -2209.3787 -3142.9055 3142.9055 + 1990 2.3126608e-05 -2209.3902 -2209.3902 -3145.9262 3145.9262 + 2000 8.9819028e-05 -2209.4311 -2209.4311 -3156.7676 3156.7676 + 2010 0.00040151573 -2209.6209 -2209.6209 -3207.9128 3207.9128 + 2020 0.0011726103 -2210.098 -2210.098 -3344.7411 3344.7411 + 2030 0.0019560621 -2210.9298 -2210.9298 -3581.0137 3581.0137 + 2040 0.00078571943 -2211.5357 -2211.5357 -3446.0011 3446.0011 + 2050 6.3506492e-06 -2212.4197 -2212.4197 -3498.58 3498.58 + 2060 0.00024646572 -2212.3642 -2212.3642 -3493.4062 3493.4062 + 2070 7.9785049e-05 -2212.1449 -2212.1449 -3500.0533 3500.0533 + 2080 0.00014139966 -2211.6501 -2211.6501 -3498.8228 3498.8228 + 2090 8.8179033e-06 -2211.6034 -2211.6034 -3481.3701 3481.3701 + 2100 5.8560005e-07 -2211.4398 -2211.4398 -3463.5113 3463.5113 + 2110 5.9613318e-07 -2211.4379 -2211.4379 -3482.3939 3482.3939 + 2120 1.3118683e-06 -2211.4286 -2211.4286 -3475.6555 3475.6555 + 2130 2.1594801e-06 -2211.3815 -2211.3815 -3472.4272 3472.4272 + 2140 1.1837736e-07 -2211.358 -2211.358 -3476.0878 3476.0878 + 2150 6.016045e-08 -2211.3398 -2211.3398 -3473.3638 3473.3638 +Loop time of 0.203043 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2209.37612147 -2211.33982433 -2211.33982433 + Force two-norm initial, final = 9.66579 0.127962 + Force max component initial, final = 5.33469 0.0713942 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.183336 (90.2941) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00160146 (0.788728) +Outpt time (%) = 0.00134349 (0.661677) +Other time (%) = 0.0167623 (8.25552) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14232 ave 14232 max 14232 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14232 +Ave neighs/atom = 27.8513 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2150 0 -2211.3398 -2211.3398 -3473.3638 3473.3638 + 2160 1.4142515e-11 -2211.3398 -2211.3398 -3473.3639 3473.3639 + 2170 1.5504963e-10 -2211.3398 -2211.3398 -3473.3647 3473.3647 + 2180 7.5673771e-10 -2211.3398 -2211.3398 -3473.3681 3473.3681 + 2190 4.0578306e-09 -2211.3398 -2211.3398 -3473.3868 3473.3868 + 2200 1.5811818e-08 -2211.3398 -2211.3398 -3473.4548 3473.4548 + 2210 7.174816e-08 -2211.3398 -2211.3398 -3473.794 3473.794 + 2220 2.1504708e-07 -2211.3396 -2211.3396 -3474.8973 3474.8973 + 2230 1.4681933e-07 -2211.3381 -2211.3381 -3477.9351 3477.9351 + 2240 1.5319066e-07 -2211.3341 -2211.3341 -3475.7509 3475.7509 + 2250 3.8051471e-07 -2211.3205 -2211.3205 -3476.1759 3476.1759 + 2260 3.1536309e-09 -2211.3176 -2211.3176 -3476.7038 3476.7038 + 2263 7.436273e-09 -2211.3174 -2211.3174 -3476.4686 3476.4686 +Loop time of 0.116555 on 1 procs for 113 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2211.33982433 -2211.31748495 -2211.31741581 + Force two-norm initial, final = 0.127962 0.00946178 + Force max component initial, final = 0.0713942 0.00261171 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 113 113 + +Pair time (%) = 0.105618 (90.6167) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000988245 (0.847879) +Outpt time (%) = 0.000732183 (0.628187) +Other time (%) = 0.00921631 (7.90726) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14240 ave 14240 max 14240 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14240 +Ave neighs/atom = 27.8669 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2350 0 -2212.7804 -2212.7804 -3607.4239 3607.4239 + 2360 9.4000454e-10 -2212.7804 -2212.7804 -3607.4237 3607.4237 + 2370 1.0306238e-08 -2212.7804 -2212.7804 -3607.4212 3607.4212 + 2380 5.031458e-08 -2212.7804 -2212.7804 -3607.4106 3607.4106 + 2390 2.7020258e-07 -2212.7805 -2212.7805 -3607.352 3607.352 + 2400 1.058764e-06 -2212.781 -2212.781 -3607.1382 3607.1382 + 2410 4.9426779e-06 -2212.7834 -2212.7834 -3606.0444 3606.0444 + 2420 1.654706e-05 -2212.7905 -2212.7905 -3602.1273 3602.1273 + 2430 3.9147993e-05 -2212.8065 -2212.8065 -3582.9604 3582.9604 + 2440 2.599912e-05 -2212.8147 -2212.8147 -3562.2477 3562.2477 + 2450 1.9911897e-05 -2212.8202 -2212.8202 -3539.4891 3539.4891 + 2460 1.0451866e-05 -2212.825 -2212.825 -3537.3626 3537.3626 + 2470 1.2480977e-06 -2212.8265 -2212.8265 -3534.4046 3534.4046 + 2480 1.3635312e-06 -2212.8269 -2212.8269 -3537.8031 3537.8031 + 2490 2.854552e-07 -2212.827 -2212.827 -3538.2063 3538.2063 + 2500 4.1826301e-08 -2212.827 -2212.827 -3538.3754 3538.3754 + 2510 2.2559061e-07 -2212.8271 -2212.8271 -3539.1749 3539.1749 + 2520 3.613106e-07 -2212.8272 -2212.8272 -3540.6302 3540.6302 + 2527 2.7240166e-08 -2212.8273 -2212.8273 -3540.3483 3540.3483 +Loop time of 0.178356 on 1 procs for 177 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.78036278 -2212.82727357 -2212.82727535 + Force two-norm initial, final = 1.04323 0.00967124 + Force max component initial, final = 0.23682 0.00197849 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 177 177 + +Pair time (%) = 0.163089 (91.4403) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00141358 (0.792563) +Outpt time (%) = 0.00113106 (0.634158) +Other time (%) = 0.012722 (7.13294) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14248 ave 14248 max 14248 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14248 +Ave neighs/atom = 27.8826 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2527 0 -2212.8273 -2212.8273 -3540.3483 3540.3483 + 2530 6.5117747e-15 -2212.8273 -2212.8273 -3540.3483 3540.3483 + 2540 1.9545235e-13 -2212.8273 -2212.8273 -3540.3483 3540.3483 + 2550 1.6784108e-12 -2212.8273 -2212.8273 -3540.3483 3540.3483 + 2560 7.7534117e-12 -2212.8273 -2212.8273 -3540.3482 3540.3482 + 2570 4.0273262e-11 -2212.8273 -2212.8273 -3540.3478 3540.3478 + 2580 1.5728048e-10 -2212.8273 -2212.8273 -3540.3465 3540.3465 + 2584 2.9457297e-10 -2212.8273 -2212.8273 -3540.3449 3540.3449 +Loop time of 0.0581429 on 1 procs for 57 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.82727535 -2212.82727544 -2212.82727546 + Force two-norm initial, final = 0.010164 0.00999439 + Force max component initial, final = 0.00221896 0.00221473 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 57 57 + +Pair time (%) = 0.0530813 (91.2945) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000464678 (0.7992) +Outpt time (%) = 0.000439882 (0.756554) +Other time (%) = 0.00415707 (7.14974) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14250 ave 14250 max 14250 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14250 +Ave neighs/atom = 27.8865 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2800 0 -2208.8483 -2208.8483 -3052.5382 3052.5382 + 2810 1.0526723e-07 -2208.8484 -2208.8484 -3052.554 3052.554 + 2820 1.1540113e-06 -2208.849 -2208.849 -3052.719 3052.719 + 2830 5.6307037e-06 -2208.8517 -2208.8517 -3053.4377 3053.4377 + 2840 3.0146991e-05 -2208.8667 -2208.8667 -3057.3621 3057.3621 + 2850 0.00011682313 -2208.9199 -2208.9199 -3071.417 3071.417 + 2860 0.00051666017 -2209.163 -2209.163 -3137.0904 3137.0904 + 2870 0.0014589928 -2209.7452 -2209.7452 -3307.7773 3307.7773 + 2880 0.0021638981 -2210.6474 -2210.6474 -3593.9277 3593.9277 + 2890 0.00083599037 -2211.2809 -2211.2809 -3429.1378 3429.1378 + 2900 0.001071445 -2212.3606 -2212.3606 -3459.5023 3459.5023 + 2910 2.2055098e-05 -2212.4862 -2212.4862 -3480.818 3480.818 + 2920 0.00015499474 -2212.3629 -2212.3629 -3474.9632 3474.9632 + 2930 0.00024444951 -2211.5607 -2211.5607 -3445.2075 3445.2075 + 2940 1.2317244e-06 -2211.2116 -2211.2116 -3459.6284 3459.6284 + 2950 1.0919294e-05 -2211.2288 -2211.2288 -3486.2261 3486.2261 + 2960 1.6502675e-06 -2211.2494 -2211.2494 -3474.589 3474.589 + 2970 1.6690579e-07 -2211.2514 -2211.2514 -3477.3058 3477.3058 + 2980 4.4074837e-07 -2211.2592 -2211.2592 -3475.0467 3475.0467 + 2990 1.5269423e-06 -2211.284 -2211.284 -3473.9852 3473.9852 + 3000 8.0527694e-09 -2211.2972 -2211.2972 -3477.6674 3477.6674 +Loop time of 0.201283 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2208.84830981 -2211.29722847 -2211.29722847 + Force two-norm initial, final = 11.0399 0.0851206 + Force max component initial, final = 6.46908 0.0426169 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.179863 (89.3585) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00162697 (0.808299) +Outpt time (%) = 0.00133133 (0.661422) +Other time (%) = 0.0184612 (9.17178) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14232 ave 14232 max 14232 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14232 +Ave neighs/atom = 27.8513 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 3000 0 -2211.2972 -2211.2972 -3477.6674 3477.6674 + 3010 6.2579993e-12 -2211.2972 -2211.2972 -3477.6674 3477.6674 + 3020 6.860886e-11 -2211.2972 -2211.2972 -3477.6668 3477.6668 + 3030 3.348551e-10 -2211.2972 -2211.2972 -3477.6645 3477.6645 + 3040 1.79564e-09 -2211.2972 -2211.2972 -3477.6519 3477.6519 + 3050 6.9975603e-09 -2211.2972 -2211.2972 -3477.6058 3477.6058 + 3060 3.1771832e-08 -2211.2972 -2211.2972 -3477.3753 3477.3753 + 3070 9.5376116e-08 -2211.2969 -2211.2969 -3476.6213 3476.6213 + 3080 9.2928516e-08 -2211.2953 -2211.2953 -3474.4887 3474.4887 + 3090 1.4617599e-07 -2211.2912 -2211.2912 -3476.0725 3476.0725 + 3100 2.7727432e-07 -2211.2813 -2211.2813 -3476.6436 3476.6436 + 3105 3.4708892e-08 -2211.2815 -2211.2815 -3475.5206 3475.5206 +Loop time of 0.106131 on 1 procs for 105 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2211.29722847 -2211.28141339 -2211.28152071 + Force two-norm initial, final = 0.0851206 0.00924307 + Force max component initial, final = 0.0426169 0.00347619 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 105 105 + +Pair time (%) = 0.0956087 (90.0855) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000867367 (0.81726) +Outpt time (%) = 0.000653505 (0.615753) +Other time (%) = 0.00900149 (8.48149) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14240 ave 14240 max 14240 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14240 +Ave neighs/atom = 27.8669 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1600 0 -2213.2863 -2213.2863 -3390.9484 3390.9484 + 1610 1.0802774e-10 -2213.2863 -2213.2863 -3390.9484 3390.9484 + 1620 1.1844524e-09 -2213.2863 -2213.2863 -3390.948 3390.948 + 1630 5.7831676e-09 -2213.2863 -2213.2863 -3390.9462 3390.9462 + 1640 3.1078516e-08 -2213.2863 -2213.2863 -3390.9364 3390.9364 + 1650 1.2208808e-07 -2213.2863 -2213.2863 -3390.9009 3390.9009 + 1660 5.7742399e-07 -2213.2866 -2213.2866 -3390.7223 3390.7223 + 1670 2.0298286e-06 -2213.2875 -2213.2875 -3390.1249 3390.1249 + 1680 6.8071172e-06 -2213.2906 -2213.2906 -3387.8788 3387.8788 + 1690 1.1261376e-05 -2213.2959 -2213.2959 -3387.3281 3387.3281 + 1700 4.6856155e-05 -2213.3154 -2213.3154 -3385.2442 3385.2442 + 1710 9.4116868e-07 -2213.3347 -2213.3347 -3383.6652 3383.6652 + 1720 4.4255215e-07 -2213.3354 -2213.3354 -3383.3107 3383.3107 + 1730 1.6727692e-06 -2213.3364 -2213.3364 -3383.0534 3383.0534 + 1740 7.8758207e-08 -2213.337 -2213.337 -3383.4068 3383.4068 + 1750 2.4727639e-08 -2213.337 -2213.337 -3383.3204 3383.3204 + 1760 1.7823084e-07 -2213.3371 -2213.3371 -3383.2652 3383.2652 + 1770 3.6028417e-09 -2213.3373 -2213.3373 -3383.2802 3383.2802 + 1772 1.1996531e-08 -2213.3373 -2213.3373 -3383.3726 3383.3726 +Loop time of 0.169733 on 1 procs for 172 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.28625932 -2213.33727477 -2213.33727692 + Force two-norm initial, final = 0.353657 0.00966774 + Force max component initial, final = 0.0444147 0.000878499 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 172 172 + +Pair time (%) = 0.154494 (91.0218) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00152445 (0.898145) +Outpt time (%) = 0.00113177 (0.666796) +Other time (%) = 0.0125828 (7.41328) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1772 0 -2213.3373 -2213.3373 -3383.3726 3383.3726 + 1780 8.6804618e-14 -2213.3373 -2213.3373 -3383.3726 3383.3726 + 1790 1.0956051e-12 -2213.3373 -2213.3373 -3383.3726 3383.3726 + 1800 6.0870408e-12 -2213.3373 -2213.3373 -3383.3726 3383.3726 + 1810 3.1462249e-11 -2213.3373 -2213.3373 -3383.3728 3383.3728 + 1820 1.3333439e-10 -2213.3373 -2213.3373 -3383.3734 3383.3734 + 1830 6.099352e-10 -2213.3373 -2213.3373 -3383.3761 3383.3761 + 1840 2.4806328e-09 -2213.3373 -2213.3373 -3383.3861 3383.3861 + 1850 1.1116394e-08 -2213.3373 -2213.3373 -3383.4177 3383.4177 + 1860 4.1573962e-08 -2213.3373 -2213.3373 -3383.4205 3383.4205 + 1870 1.8625256e-07 -2213.3372 -2213.3372 -3383.4593 3383.4593 + 1880 2.2607602e-08 -2213.337 -2213.337 -3383.6172 3383.6172 + 1890 2.3074993e-08 -2213.337 -2213.337 -3383.4198 3383.4198 + 1900 1.289123e-07 -2213.337 -2213.337 -3383.454 3383.454 + 1910 4.5748033e-07 -2213.3367 -2213.3367 -3383.4698 3383.4698 + 1920 3.7205062e-08 -2213.3366 -2213.3366 -3383.3878 3383.3878 + 1930 3.8853705e-07 -2213.3365 -2213.3365 -3383.4125 3383.4125 + 1940 1.9762349e-06 -2213.3354 -2213.3354 -3383.41 3383.41 + 1950 8.9280957e-08 -2213.334 -2213.334 -3383.2822 3383.2822 + 1960 9.879092e-07 -2213.3342 -2213.3342 -3384.1504 3384.1504 + 1970 2.5612794e-07 -2213.3337 -2213.3337 -3383.5982 3383.5982 + 1972 6.0480979e-07 -2213.3338 -2213.3338 -3383.7063 3383.7063 +Loop time of 0.196566 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2213.33727692 -2213.33375964 -2213.33376945 + Force two-norm initial, final = 0.013397 0.0794832 + Force max component initial, final = 0.00108968 0.0061053 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.177464 (90.2819) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00160575 (0.8169) +Outpt time (%) = 0.00138855 (0.706403) +Other time (%) = 0.0161083 (8.19484) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1650 0 -2212.7686 -2212.7686 -3602.6038 3602.6038 + 1660 8.7893572e-10 -2212.7686 -2212.7686 -3602.6036 3602.6036 + 1670 9.636669e-09 -2212.7686 -2212.7686 -3602.6013 3602.6013 + 1680 4.7045423e-08 -2212.7686 -2212.7686 -3602.5912 3602.5912 + 1690 2.5263936e-07 -2212.7687 -2212.7687 -3602.5355 3602.5355 + 1700 9.8977617e-07 -2212.7692 -2212.7692 -3602.3322 3602.3322 + 1710 4.6179887e-06 -2212.7714 -2212.7714 -3601.2931 3601.2931 + 1720 1.5399697e-05 -2212.7781 -2212.7781 -3597.5833 3597.5833 + 1730 3.6104985e-05 -2212.7933 -2212.7933 -3579.7199 3579.7199 + 1740 2.9861401e-05 -2212.8036 -2212.8036 -3559.9 3559.9 + 1750 3.8769575e-05 -2212.8185 -2212.8185 -3534.3793 3534.3793 + 1760 1.1851774e-05 -2212.8227 -2212.8227 -3524.4561 3524.4561 + 1770 7.1136162e-07 -2212.8264 -2212.8264 -3529.6454 3529.6454 + 1780 1.3451539e-06 -2212.8269 -2212.8269 -3533.1959 3533.1959 + 1790 2.3958683e-07 -2212.8272 -2212.8272 -3537.7174 3537.7174 + 1800 3.3161034e-08 -2212.8272 -2212.8272 -3538.0995 3538.0995 + 1810 8.4450515e-08 -2212.8273 -2212.8273 -3538.3761 3538.3761 + 1820 1.5827837e-08 -2212.8273 -2212.8273 -3538.3645 3538.3645 + 1821 1.9143207e-08 -2212.8273 -2212.8273 -3538.376 3538.376 +Loop time of 0.169756 on 1 procs for 171 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.76856497 -2212.82727661 -2212.82727816 + Force two-norm initial, final = 1.00877 0.00819935 + Force max component initial, final = 0.258592 0.000878457 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 171 171 + +Pair time (%) = 0.155079 (91.3542) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00137353 (0.80912) +Outpt time (%) = 0.00111413 (0.656313) +Other time (%) = 0.0121891 (7.1804) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14246 ave 14246 max 14246 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14246 +Ave neighs/atom = 27.8787 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1821 0 -2212.8273 -2212.8273 -3538.376 3538.376 + 1822 4.6826184e-16 -2212.8273 -2212.8273 -3538.376 3538.376 +Loop time of 0.00215316 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.82727816 -2212.82727816 -2212.82727816 + Force two-norm initial, final = 0.00817676 0.00817676 + Force max component initial, final = 0.000881382 0.000881382 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00192213 (89.2703) +Neigh time (%) = 0 (0) +Comm time (%) = 1.69277e-05 (0.786181) +Outpt time (%) = 0 (0) +Other time (%) = 0.0002141 (9.94353) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14250 ave 14250 max 14250 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14250 +Ave neighs/atom = 27.8865 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1700 0 -2212.7595 -2212.7595 -3600.4028 3600.4028 + 1710 8.7015674e-10 -2212.7595 -2212.7595 -3600.4025 3600.4025 + 1720 9.540429e-09 -2212.7595 -2212.7595 -3600.4002 3600.4002 + 1730 4.6575687e-08 -2212.7595 -2212.7595 -3600.39 3600.39 + 1740 2.5012358e-07 -2212.7597 -2212.7597 -3600.3342 3600.3342 + 1750 9.7994321e-07 -2212.7601 -2212.7601 -3600.1303 3600.1303 + 1760 4.574271e-06 -2212.7623 -2212.7623 -3599.0894 3599.0894 + 1770 1.5255516e-05 -2212.769 -2212.769 -3595.394 3595.394 + 1780 3.6883641e-05 -2212.7851 -2212.7851 -3577.9685 3577.9685 + 1790 3.8159243e-05 -2212.7988 -2212.7988 -3558.3802 3558.3802 + 1800 5.1200792e-05 -2212.8186 -2212.8186 -3534.6019 3534.6019 + 1810 9.4830182e-06 -2212.8241 -2212.8241 -3529.0538 3529.0538 + 1820 1.0897834e-06 -2212.8255 -2212.8255 -3530.9746 3530.9746 + 1830 2.0851265e-06 -2212.8264 -2212.8264 -3533.3813 3533.3813 + 1840 3.3631323e-07 -2212.827 -2212.827 -3537.7112 3537.7112 + 1850 4.6638693e-08 -2212.8272 -2212.8272 -3538.5443 3538.5443 + 1860 1.3928263e-07 -2212.8272 -2212.8272 -3538.5303 3538.5303 + 1870 2.3270634e-07 -2212.8273 -2212.8273 -3538.2868 3538.2868 + 1874 2.269463e-08 -2212.8273 -2212.8273 -3538.3821 3538.3821 +Loop time of 0.173377 on 1 procs for 174 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.75951715 -2212.82728046 -2212.82728326 + Force two-norm initial, final = 1.00372 0.00636652 + Force max component initial, final = 0.243856 0.000631606 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 174 174 + +Pair time (%) = 0.158558 (91.4526) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0013845 (0.798547) +Outpt time (%) = 0.00111461 (0.64288) +Other time (%) = 0.01232 (7.10592) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14244 ave 14244 max 14244 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14244 +Ave neighs/atom = 27.8748 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1874 0 -2212.8273 -2212.8273 -3538.3821 3538.3821 + 1875 2.829222e-16 -2212.8273 -2212.8273 -3538.3821 3538.3821 +Loop time of 0.00213885 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.82728326 -2212.82728326 -2212.82728326 + Force two-norm initial, final = 0.0063558 0.0063558 + Force max component initial, final = 0.000631226 0.000631226 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00192404 (89.9565) +Neigh time (%) = 0 (0) +Comm time (%) = 1.5974e-05 (0.746851) +Outpt time (%) = 0 (0) +Other time (%) = 0.000198841 (9.29662) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14250 ave 14250 max 14250 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14250 +Ave neighs/atom = 27.8865 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1650 0 -2212.7682 -2212.7682 -3599.2807 3599.2807 + 1660 9.268466e-10 -2212.7682 -2212.7682 -3599.2805 3599.2805 + 1670 1.0161993e-08 -2212.7682 -2212.7682 -3599.2783 3599.2783 + 1680 4.9610717e-08 -2212.7682 -2212.7682 -3599.2685 3599.2685 + 1690 2.664343e-07 -2212.7684 -2212.7684 -3599.2149 3599.2149 + 1700 1.0441327e-06 -2212.7689 -2212.7689 -3599.019 3599.019 + 1710 4.8784226e-06 -2212.7712 -2212.7712 -3598.0171 3598.0171 + 1720 1.6377278e-05 -2212.7783 -2212.7783 -3594.4355 3594.4355 + 1730 4.0569306e-05 -2212.795 -2212.795 -3576.9883 3576.9883 + 1740 3.2216852e-05 -2212.8058 -2212.8058 -3557.8087 3557.8087 + 1750 3.4142643e-05 -2212.8187 -2212.8187 -3535.0805 3535.0805 + 1760 9.7225873e-06 -2212.8248 -2212.8248 -3534.8424 3534.8424 + 1770 1.3829235e-06 -2212.8257 -2212.8257 -3532.4685 3532.4685 + 1780 1.6660152e-06 -2212.8263 -2212.8263 -3536.2211 3536.2211 + 1790 2.3469332e-07 -2212.8269 -2212.8269 -3539.3831 3539.3831 + 1800 5.409558e-08 -2212.827 -2212.827 -3539.2313 3539.2313 + 1810 2.0818443e-07 -2212.8271 -2212.8271 -3539.2075 3539.2075 + 1820 3.9870602e-07 -2212.8272 -2212.8272 -3538.7326 3538.7326 + 1830 5.808441e-09 -2212.8273 -2212.8273 -3538.7284 3538.7284 + 1832 9.2827974e-09 -2212.8273 -2212.8273 -3538.7293 3538.7293 +Loop time of 0.180799 on 1 procs for 182 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.76821418 -2212.82725412 -2212.82725501 + Force two-norm initial, final = 1.0359 0.00869468 + Force max component initial, final = 0.212886 0.000758994 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 182 182 + +Pair time (%) = 0.165241 (91.3949) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00146151 (0.808359) +Outpt time (%) = 0.00118852 (0.657369) +Other time (%) = 0.012908 (7.13941) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14248 ave 14248 max 14248 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14248 +Ave neighs/atom = 27.8826 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1832 0 -2212.8273 -2212.8273 -3538.7293 3538.7293 + 1833 5.384049e-16 -2212.8273 -2212.8273 -3538.7293 3538.7293 +Loop time of 0.002141 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.82725501 -2212.82725501 -2212.82725501 + Force two-norm initial, final = 0.00876782 0.00876782 + Force max component initial, final = 0.000851202 0.000851202 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00191808 (89.588) +Neigh time (%) = 0 (0) +Comm time (%) = 1.81198e-05 (0.846325) +Outpt time (%) = 0 (0) +Other time (%) = 0.000204802 (9.5657) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14250 ave 14250 max 14250 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14250 +Ave neighs/atom = 27.8865 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1700 0 -2212.7706 -2212.7706 -3600.945 3600.945 + 1710 9.6223116e-10 -2212.7706 -2212.7706 -3600.9448 3600.9448 + 1720 1.0549943e-08 -2212.7706 -2212.7706 -3600.9425 3600.9425 + 1730 5.1504273e-08 -2212.7707 -2212.7707 -3600.9326 3600.9326 + 1740 2.7659629e-07 -2212.7708 -2212.7708 -3600.878 3600.878 + 1750 1.0837588e-06 -2212.7713 -2212.7713 -3600.6789 3600.6789 + 1760 5.0608001e-06 -2212.7737 -2212.7737 -3599.661 3599.661 + 1770 1.6923524e-05 -2212.7811 -2212.7811 -3596.0336 3596.0336 + 1780 4.1687166e-05 -2212.7987 -2212.7987 -3578.6059 3578.6059 + 1790 3.498365e-05 -2212.8105 -2212.8105 -3559.4096 3559.4096 + 1800 2.9547732e-05 -2212.8205 -2212.8205 -3536.032 3536.032 + 1810 7.0445297e-06 -2212.8246 -2212.8246 -3534.1361 3534.1361 + 1820 1.4793092e-06 -2212.8254 -2212.8254 -3536.9234 3536.9234 + 1830 2.3176094e-06 -2212.8263 -2212.8263 -3538.2009 3538.2009 + 1840 7.8037763e-07 -2212.8269 -2212.8269 -3541.9674 3541.9674 + 1850 6.5791673e-08 -2212.827 -2212.827 -3541.4509 3541.4509 + 1860 2.9677171e-07 -2212.8271 -2212.8271 -3540.0795 3540.0795 + 1870 5.1967199e-07 -2212.8273 -2212.8273 -3538.2186 3538.2186 + 1880 1.9779332e-08 -2212.8273 -2212.8273 -3538.4209 3538.4209 + 1881 2.3711328e-08 -2212.8273 -2212.8273 -3538.4474 3538.4474 +Loop time of 0.179999 on 1 procs for 181 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.77062683 -2212.82728974 -2212.82729154 + Force two-norm initial, final = 1.05549 0.00576726 + Force max component initial, final = 0.270855 0.000718279 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 181 181 + +Pair time (%) = 0.164816 (91.5652) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00146151 (0.811953) +Outpt time (%) = 0.00119638 (0.664662) +Other time (%) = 0.0125246 (6.95816) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14246 ave 14246 max 14246 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14246 +Ave neighs/atom = 27.8787 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1881 0 -2212.8273 -2212.8273 -3538.4474 3538.4474 + 1882 2.3601867e-16 -2212.8273 -2212.8273 -3538.4474 3538.4474 +Loop time of 0.00213408 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.82729154 -2212.82729154 -2212.82729154 + Force two-norm initial, final = 0.00580511 0.00580511 + Force max component initial, final = 0.000718187 0.000718187 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00192213 (90.0681) +Neigh time (%) = 0 (0) +Comm time (%) = 1.62125e-05 (0.759692) +Outpt time (%) = 0 (0) +Other time (%) = 0.000195742 (9.17216) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14250 ave 14250 max 14250 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14250 +Ave neighs/atom = 27.8865 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1750 0 -2212.7706 -2212.7706 -3600.9604 3600.9604 + 1760 9.5814417e-10 -2212.7706 -2212.7706 -3600.9602 3600.9602 + 1770 1.0505133e-08 -2212.7706 -2212.7706 -3600.9579 3600.9579 + 1780 5.1285519e-08 -2212.7706 -2212.7706 -3600.948 3600.948 + 1790 2.754216e-07 -2212.7708 -2212.7708 -3600.8934 3600.8934 + 1800 1.0791585e-06 -2212.7713 -2212.7713 -3600.6941 3600.6941 + 1810 5.0393454e-06 -2212.7737 -2212.7737 -3599.6754 3599.6754 + 1820 1.6851779e-05 -2212.781 -2212.781 -3596.0458 3596.0458 + 1830 4.1480935e-05 -2212.7986 -2212.7986 -3578.6184 3578.6184 + 1840 3.5128842e-05 -2212.8104 -2212.8104 -3559.4279 3559.4279 + 1850 2.9742858e-05 -2212.8205 -2212.8205 -3536.0368 3536.0368 + 1860 1.0204024e-05 -2212.8222 -2212.8222 -3529.728 3529.728 + 1870 2.6810371e-06 -2212.8258 -2212.8258 -3533.1858 3533.1858 + 1880 2.2305278e-06 -2212.8266 -2212.8266 -3534.3792 3534.3792 + 1890 2.4498664e-07 -2212.8271 -2212.8271 -3537.7385 3537.7385 + 1900 3.8943798e-08 -2212.8272 -2212.8272 -3538.3822 3538.3822 + 1910 1.087021e-07 -2212.8273 -2212.8273 -3538.6225 3538.6225 + 1920 1.3894718e-08 -2212.8273 -2212.8273 -3538.6645 3538.6645 + 1922 2.2626357e-08 -2212.8273 -2212.8273 -3538.6747 3538.6747 +Loop time of 0.176228 on 1 procs for 172 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.77061246 -2212.82727708 -2212.82727882 + Force two-norm initial, final = 1.05325 0.00808727 + Force max component initial, final = 0.270605 0.000828594 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 172 172 + +Pair time (%) = 0.160968 (91.3409) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00140142 (0.795233) +Outpt time (%) = 0.00120258 (0.682402) +Other time (%) = 0.0126557 (7.18145) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14246 ave 14246 max 14246 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14246 +Ave neighs/atom = 27.8787 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1922 0 -2212.8273 -2212.8273 -3538.6747 3538.6747 + 1923 4.8847728e-16 -2212.8273 -2212.8273 -3538.6747 3538.6747 +Loop time of 0.00220394 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.82727882 -2212.82727882 -2212.82727882 + Force two-norm initial, final = 0.0083514 0.0083514 + Force max component initial, final = 0.00132471 0.00132471 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00198698 (90.1558) +Neigh time (%) = 0 (0) +Comm time (%) = 1.38283e-05 (0.627434) +Outpt time (%) = 0 (0) +Other time (%) = 0.000203133 (9.21679) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14250 ave 14250 max 14250 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14250 +Ave neighs/atom = 27.8865 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1800 0 -2212.7707 -2212.7707 -3600.9416 3600.9416 + 1810 9.5571092e-10 -2212.7707 -2212.7707 -3600.9414 3600.9414 + 1820 1.0478455e-08 -2212.7707 -2212.7707 -3600.9391 3600.9391 + 1830 5.1155296e-08 -2212.7707 -2212.7707 -3600.9292 3600.9292 + 1840 2.7472257e-07 -2212.7708 -2212.7708 -3600.8746 3600.8746 + 1850 1.0764276e-06 -2212.7713 -2212.7713 -3600.6752 3600.6752 + 1860 5.026701e-06 -2212.7738 -2212.7738 -3599.6563 3599.6563 + 1870 1.6811378e-05 -2212.7811 -2212.7811 -3596.0256 3596.0256 + 1880 4.1356085e-05 -2212.7986 -2212.7986 -3578.5929 3578.5929 + 1890 3.518526e-05 -2212.8104 -2212.8104 -3559.406 3559.406 + 1900 2.976366e-05 -2212.8205 -2212.8205 -3536.0033 3536.0033 + 1910 7.056684e-06 -2212.8246 -2212.8246 -3534.1124 3534.1124 + 1920 1.4946329e-06 -2212.8254 -2212.8254 -3536.9156 3536.9156 + 1930 2.3349642e-06 -2212.8263 -2212.8263 -3538.19 3538.19 + 1940 7.9039489e-07 -2212.8269 -2212.8269 -3541.9617 3541.9617 + 1950 6.6535629e-08 -2212.827 -2212.827 -3541.4448 3541.4448 + 1960 2.9649382e-07 -2212.8271 -2212.8271 -3540.0757 3540.0757 + 1970 5.1705282e-07 -2212.8273 -2212.8273 -3538.1792 3538.1792 + 1980 2.0184438e-08 -2212.8273 -2212.8273 -3538.4317 3538.4317 + 1981 2.4190712e-08 -2212.8273 -2212.8273 -3538.4559 3538.4559 +Loop time of 0.186222 on 1 procs for 181 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.77067863 -2212.82728967 -2212.82729148 + Force two-norm initial, final = 1.05191 0.00572582 + Force max component initial, final = 0.270509 0.000710928 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 181 181 + +Pair time (%) = 0.170076 (91.3299) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00153089 (0.822075) +Outpt time (%) = 0.00118828 (0.638097) +Other time (%) = 0.0134265 (7.20996) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14246 ave 14246 max 14246 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14246 +Ave neighs/atom = 27.8787 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1981 0 -2212.8273 -2212.8273 -3538.4559 3538.4559 + 1982 2.3316598e-16 -2212.8273 -2212.8273 -3538.4559 3538.4559 +Loop time of 0.00213885 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.82729148 -2212.82729148 -2212.82729148 + Force two-norm initial, final = 0.00576992 0.00576992 + Force max component initial, final = 0.000710828 0.000710828 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00192308 (89.9119) +Neigh time (%) = 0 (0) +Comm time (%) = 1.5974e-05 (0.746851) +Outpt time (%) = 0 (0) +Other time (%) = 0.000199795 (9.34121) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14250 ave 14250 max 14250 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14250 +Ave neighs/atom = 27.8865 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1850 0 -2212.7712 -2212.7712 -3600.7788 3600.7788 + 1860 9.6004416e-10 -2212.7712 -2212.7712 -3600.7786 3600.7786 + 1870 1.0525966e-08 -2212.7712 -2212.7712 -3600.7764 3600.7764 + 1880 5.1387302e-08 -2212.7712 -2212.7712 -3600.7664 3600.7664 + 1890 2.7596958e-07 -2212.7714 -2212.7714 -3600.712 3600.712 + 1900 1.0813419e-06 -2212.7719 -2212.7719 -3600.5131 3600.5131 + 1910 5.0500383e-06 -2212.7743 -2212.7743 -3599.4963 3599.4963 + 1920 1.6898172e-05 -2212.7816 -2212.7816 -3595.8701 3595.8701 + 1930 4.1564294e-05 -2212.7992 -2212.7992 -3578.4118 3578.4118 + 1940 3.472143e-05 -2212.8109 -2212.8109 -3559.2126 3559.2126 + 1950 2.8964331e-05 -2212.8206 -2212.8206 -3535.7979 3535.7979 + 1960 7.0904798e-06 -2212.8246 -2212.8246 -3534.0695 3534.0695 + 1970 1.5038271e-06 -2212.8255 -2212.8255 -3536.8473 3536.8473 + 1980 2.2908421e-06 -2212.8263 -2212.8263 -3538.1442 3538.1442 + 1990 8.0326403e-07 -2212.8269 -2212.8269 -3541.9252 3541.9252 + 2000 6.8185446e-08 -2212.827 -2212.827 -3541.4147 3541.4147 + 2010 2.899748e-07 -2212.8271 -2212.8271 -3540.0514 3540.0514 + 2020 5.0998536e-07 -2212.8272 -2212.8272 -3538.0818 3538.0818 + 2030 2.2838113e-08 -2212.8273 -2212.8273 -3538.4589 3538.4589 + 2031 2.7299721e-08 -2212.8273 -2212.8273 -3538.4762 3538.4762 +Loop time of 0.180184 on 1 procs for 181 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.77119901 -2212.8272894 -2212.82729137 + Force two-norm initial, final = 1.05429 0.00563712 + Force max component initial, final = 0.271423 0.000667941 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 181 181 + +Pair time (%) = 0.164623 (91.364) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00144482 (0.801856) +Outpt time (%) = 0.00119781 (0.664773) +Other time (%) = 0.012918 (7.16933) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14246 ave 14246 max 14246 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14246 +Ave neighs/atom = 27.8787 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2031 0 -2212.8273 -2212.8273 -3538.4762 3538.4762 + 2032 2.2685488e-16 -2212.8273 -2212.8273 -3538.4762 3538.4762 +Loop time of 0.0021379 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.82729137 -2212.82729137 -2212.82729137 + Force two-norm initial, final = 0.00569129 0.00569129 + Force max component initial, final = 0.000667831 0.000667831 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00191998 (89.8071) +Neigh time (%) = 0 (0) +Comm time (%) = 1.5974e-05 (0.747184) +Outpt time (%) = 0 (0) +Other time (%) = 0.000201941 (9.44575) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14250 ave 14250 max 14250 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14250 +Ave neighs/atom = 27.8865 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1900 0 -2212.7717 -2212.7717 -3600.5952 3600.5952 + 1910 9.478401e-10 -2212.7717 -2212.7717 -3600.595 3600.595 + 1920 1.0392157e-08 -2212.7717 -2212.7717 -3600.5927 3600.5927 + 1930 5.0733975e-08 -2212.7717 -2212.7717 -3600.5827 3600.5827 + 1940 2.7245872e-07 -2212.7719 -2212.7719 -3600.5278 3600.5278 + 1950 1.0675529e-06 -2212.7724 -2212.7724 -3600.3274 3600.3274 + 1960 4.9848255e-06 -2212.7747 -2212.7747 -3599.3031 3599.3031 + 1970 1.6667175e-05 -2212.782 -2212.782 -3595.6512 3595.6512 + 1980 4.0669937e-05 -2212.7993 -2212.7993 -3578.1166 3578.1166 + 1990 3.5205111e-05 -2212.8111 -2212.8111 -3558.9549 3558.9549 + 2000 2.9282287e-05 -2212.8209 -2212.8209 -3535.4486 3535.4486 + 2010 7.0855024e-06 -2212.8246 -2212.8246 -3533.803 3533.803 + 2020 1.5192634e-06 -2212.8255 -2212.8255 -3536.6159 3536.6159 + 2030 2.3187283e-06 -2212.8264 -2212.8264 -3537.9453 3537.9453 + 2040 2.2113308e-07 -2212.8269 -2212.8269 -3541.0849 3541.0849 + 2050 2.9852832e-07 -2212.827 -2212.827 -3540.7432 3540.7432 + 2060 1.4152327e-07 -2212.8272 -2212.8272 -3539.8144 3539.8144 + 2070 3.5216349e-08 -2212.8272 -2212.8272 -3539.6709 3539.6709 + 2080 1.1674964e-07 -2212.8272 -2212.8272 -3539.607 3539.607 + 2087 4.1557362e-08 -2212.8273 -2212.8273 -3539.3305 3539.3305 +Loop time of 0.185696 on 1 procs for 187 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.77170218 -2212.82725451 -2212.82725718 + Force two-norm initial, final = 1.04757 0.00710606 + Force max component initial, final = 0.271511 0.000585812 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 187 187 + +Pair time (%) = 0.16998 (91.5367) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00150466 (0.810282) +Outpt time (%) = 0.00119543 (0.643757) +Other time (%) = 0.013016 (7.0093) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14246 ave 14246 max 14246 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14246 +Ave neighs/atom = 27.8787 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2087 0 -2212.8273 -2212.8273 -3539.3305 3539.3305 + 2088 3.71263e-16 -2212.8273 -2212.8273 -3539.3305 3539.3305 +Loop time of 0.00214219 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.82725718 -2212.82725718 -2212.82725718 + Force two-norm initial, final = 0.00728078 0.00728078 + Force max component initial, final = 0.000741364 0.000741364 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00192499 (89.8609) +Neigh time (%) = 0 (0) +Comm time (%) = 1.40667e-05 (0.65665) +Outpt time (%) = 0 (0) +Other time (%) = 0.000203133 (9.48247) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14250 ave 14250 max 14250 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14250 +Ave neighs/atom = 27.8865 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1700 0 -2213.3089 -2213.3089 -3383.7152 3383.7152 + 1710 1.2706107e-10 -2213.3089 -2213.3089 -3383.7152 3383.7152 + 1720 1.3931188e-09 -2213.3089 -2213.3089 -3383.7154 3383.7154 + 1730 6.8015677e-09 -2213.3089 -2213.3089 -3383.7165 3383.7165 + 1740 3.6537919e-08 -2213.3089 -2213.3089 -3383.722 3383.722 + 1750 1.4335741e-07 -2213.309 -2213.309 -3383.7421 3383.7421 + 1760 6.7346641e-07 -2213.3093 -2213.3093 -3383.8412 3383.8412 + 1770 2.3197646e-06 -2213.3103 -2213.3103 -3384.149 3384.149 + 1780 7.069277e-06 -2213.3133 -2213.3133 -3384.9252 3384.9252 + 1790 1.2648725e-05 -2213.3184 -2213.3184 -3384.2334 3384.2334 + 1800 2.7057569e-05 -2213.3306 -2213.3306 -3383.7139 3383.7139 + 1810 1.1923999e-06 -2213.3352 -2213.3352 -3383.8118 3383.8118 + 1820 4.1259263e-07 -2213.3355 -2213.3355 -3383.8868 3383.8868 + 1830 1.2556148e-06 -2213.3361 -2213.3361 -3383.6101 3383.6101 + 1840 3.8549982e-08 -2213.3369 -2213.3369 -3383.2553 3383.2553 + 1850 3.8227485e-08 -2213.337 -2213.337 -3383.3721 3383.3721 + 1860 2.6570168e-07 -2213.3372 -2213.3372 -3383.3739 3383.3739 + 1870 4.5683563e-09 -2213.3373 -2213.3373 -3383.3274 3383.3274 + 1880 4.2561936e-09 -2213.3374 -2213.3374 -3383.4072 3383.4072 + 1882 6.2661024e-09 -2213.3374 -2213.3374 -3383.4038 3383.4038 +Loop time of 0.178704 on 1 procs for 182 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.30891385 -2213.33735954 -2213.33736001 + Force two-norm initial, final = 0.38355 0.00653489 + Force max component initial, final = 0.0324658 0.000508704 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 182 182 + +Pair time (%) = 0.161676 (90.4712) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00151253 (0.846387) +Outpt time (%) = 0.00117302 (0.656403) +Other time (%) = 0.0143428 (8.026) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1882 0 -2213.3374 -2213.3374 -3383.4038 3383.4038 + 1883 2.9909052e-16 -2213.3374 -2213.3374 -3383.4038 3383.4038 +Loop time of 0.00212884 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33736001 -2213.33736001 -2213.33736001 + Force two-norm initial, final = 0.00653489 0.00653489 + Force max component initial, final = 0.000508704 0.000508704 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00190401 (89.4389) +Neigh time (%) = 0 (0) +Comm time (%) = 1.40667e-05 (0.660768) +Outpt time (%) = 0 (0) +Other time (%) = 0.000210762 (9.90032) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1750 0 -2211.2102 -2211.2102 -3399.6586 3399.6586 + 1760 3.1471918e-08 -2211.2102 -2211.2102 -3399.6612 3399.6612 + 1770 3.4505774e-07 -2211.2104 -2211.2104 -3399.6891 3399.6891 + 1780 1.6845319e-06 -2211.2112 -2211.2112 -3399.8103 3399.8103 + 1790 9.0455856e-06 -2211.2157 -2211.2157 -3400.4736 3400.4736 + 1800 3.5435482e-05 -2211.2319 -2211.2319 -3402.8684 3402.8684 + 1810 0.00016525649 -2211.311 -2211.311 -3414.48 3414.48 + 1820 0.00055580036 -2211.5497 -2211.5497 -3448.3894 3448.3894 + 1830 0.0015841508 -2212.1917 -2212.1917 -3517.4228 3517.4228 + 1840 0.0022288654 -2212.9593 -2212.9593 -3404.7363 3404.7363 + 1850 3.4488788e-05 -2213.183 -2213.183 -3349.5867 3349.5867 + 1860 0.00018824307 -2213.2895 -2213.2895 -3412.431 3412.431 + 1870 1.4052632e-05 -2213.3039 -2213.3039 -3395.2493 3395.2493 + 1880 1.4914447e-07 -2213.3304 -2213.3304 -3397.1143 3397.1143 + 1890 4.8850734e-06 -2213.3337 -2213.3337 -3374.4081 3374.4081 + 1900 7.9084605e-08 -2213.3351 -2213.3351 -3378.7939 3378.7939 + 1910 1.247808e-06 -2213.336 -2213.336 -3385.5849 3385.5849 + 1920 2.8527285e-07 -2213.3366 -2213.3366 -3385.3427 3385.3427 + 1930 6.0812862e-08 -2213.3369 -2213.3369 -3382.2186 3382.2186 + 1940 1.7327896e-07 -2213.337 -2213.337 -3384.2483 3384.2483 + 1950 4.7909857e-07 -2213.3372 -2213.3372 -3384.6403 3384.6403 +Loop time of 0.199142 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2211.2101911 -2213.33718665 -2213.33722474 + Force two-norm initial, final = 6.03639 0.061773 + Force max component initial, final = 2.67231 0.00944236 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.180944 (90.862) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00161529 (0.811123) +Outpt time (%) = 0.00132561 (0.665659) +Other time (%) = 0.0152566 (7.66119) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14270 ave 14270 max 14270 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14270 +Ave neighs/atom = 27.9256 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1950 0 -2213.3372 -2213.3372 -3384.6403 3384.6403 + 1960 3.2972435e-12 -2213.3372 -2213.3372 -3384.6403 3384.6403 + 1970 3.615023e-11 -2213.3372 -2213.3372 -3384.6401 3384.6401 + 1980 1.764659e-10 -2213.3372 -2213.3372 -3384.6391 3384.6391 + 1990 9.4712759e-10 -2213.3372 -2213.3372 -3384.6339 3384.6339 + 2000 3.7037212e-09 -2213.3372 -2213.3372 -3384.615 3384.615 + 2010 1.710576e-08 -2213.3372 -2213.3372 -3384.5198 3384.5198 + 2020 5.5176806e-08 -2213.3373 -2213.3373 -3384.2017 3384.2017 + 2030 8.7499108e-08 -2213.3373 -2213.3373 -3383.102 3383.102 + 2040 6.3357011e-08 -2213.3373 -2213.3373 -3383.4542 3383.4542 + 2050 1.6495896e-07 -2213.3373 -2213.3373 -3382.5577 3382.5577 + 2060 7.9809692e-06 -2213.3335 -2213.3335 -3381.8415 3381.8415 + 2070 0.0059119688 -2209.3708 -2209.3708 -2861.1567 2861.1567 + 2080 0.0017889387 -2212.4966 -2212.4966 -3326.8133 3326.8133 + 2090 0.00019956899 -2212.5983 -2212.5983 -3365.3662 3365.3662 + 2100 0.00064416643 -2212.9015 -2212.9015 -3445.5016 3445.5016 + 2110 0.0019108302 -2212.6175 -2212.6175 -3466.8038 3466.8038 + 2120 0.00085852519 -2212.444 -2212.444 -3468.5687 3468.5687 + 2130 0.00037993012 -2212.6689 -2212.6689 -3483.3141 3483.3141 + 2140 0.00076127922 -2212.9368 -2212.9368 -3410.6939 3410.6939 + 2150 0.00066177649 -2211.7504 -2211.7504 -3288.3773 3288.3773 +Loop time of 0.200034 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2213.33722474 -2211.58731416 -2211.75036405 + Force two-norm initial, final = 0.0617862 4.7723 + Force max component initial, final = 0.00937869 1.73912 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.179081 (89.5254) +Neigh time (%) = 0.00328374 (1.64159) +Comm time (%) = 0.0017395 (0.869604) +Outpt time (%) = 0.00131607 (0.657924) +Other time (%) = 0.0146134 (7.30546) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14244 ave 14244 max 14244 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14244 +Ave neighs/atom = 27.8748 +Neighbor list builds = 5 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1800 0 -2211.1749 -2211.1749 -3411.4517 3411.4517 + 1810 3.1159984e-08 -2211.1749 -2211.1749 -3411.4543 3411.4543 + 1820 3.4163795e-07 -2211.1751 -2211.1751 -3411.4813 3411.4813 + 1830 1.6678422e-06 -2211.1759 -2211.1759 -3411.5989 3411.5989 + 1840 8.9561278e-06 -2211.1804 -2211.1804 -3412.2426 3412.2426 + 1850 3.5087263e-05 -2211.1964 -2211.1964 -3414.5667 3414.5667 + 1860 0.00016368804 -2211.2748 -2211.2748 -3425.8355 3425.8355 + 1870 0.00055117532 -2211.5117 -2211.5117 -3458.7507 3458.7507 + 1880 0.0015829027 -2212.1555 -2212.1555 -3526.153 3526.153 + 1890 0.0022642017 -2212.9393 -2212.9393 -3411.303 3411.303 + 1900 3.3443995e-05 -2213.1733 -2213.1733 -3354.1271 3354.1271 + 1910 0.00019185484 -2213.2815 -2213.2815 -3411.5015 3411.5015 + 1920 0.00014235555 -2213.299 -2213.299 -3405.5984 3405.5984 + 1930 6.1091431e-06 -2213.3226 -2213.3226 -3406.5588 3406.5588 + 1940 2.0940883e-05 -2213.3333 -2213.3333 -3378.7908 3378.7908 + 1950 2.2200858e-06 -2213.335 -2213.335 -3376.0625 3376.0625 + 1960 8.3955132e-07 -2213.3363 -2213.3363 -3388.132 3388.132 + 1970 1.3334422e-07 -2213.3365 -2213.3365 -3381.3756 3381.3756 + 1980 5.3646257e-07 -2213.3368 -2213.3368 -3384.4266 3384.4266 + 1990 8.5968723e-07 -2213.3372 -2213.3372 -3385.829 3385.829 + 2000 5.844129e-09 -2213.3373 -2213.3373 -3383.889 3383.889 +Loop time of 0.200839 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2211.17491702 -2213.3372793 -2213.33728089 + Force two-norm initial, final = 6.0064 0.0271014 + Force max component initial, final = 2.6823 0.0028849 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.181012 (90.1281) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00172138 (0.857095) +Outpt time (%) = 0.00141191 (0.703008) +Other time (%) = 0.0166934 (8.31181) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14268 ave 14268 max 14268 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14268 +Ave neighs/atom = 27.9217 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2000 0 -2213.3373 -2213.3373 -3383.889 3383.889 + 2010 6.3554141e-13 -2213.3373 -2213.3373 -3383.889 3383.889 + 2020 6.9679657e-12 -2213.3373 -2213.3373 -3383.8889 3383.8889 + 2030 3.4014096e-11 -2213.3373 -2213.3373 -3383.8886 3383.8886 + 2040 1.8257799e-10 -2213.3373 -2213.3373 -3383.8867 3383.8867 + 2050 7.1402183e-10 -2213.3373 -2213.3373 -3383.8798 3383.8798 + 2060 3.3033943e-09 -2213.3373 -2213.3373 -3383.8451 3383.8451 + 2070 1.0652189e-08 -2213.3373 -2213.3373 -3383.7304 3383.7304 + 2080 2.2854824e-08 -2213.3373 -2213.3373 -3383.3425 3383.3425 + 2090 4.6292952e-08 -2213.3373 -2213.3373 -3383.4445 3383.4445 + 2100 1.6671699e-07 -2213.3373 -2213.3373 -3383.3961 3383.3961 + 2110 7.7605885e-06 -2213.3329 -2213.3329 -3384.4908 3384.4908 + 2120 0.0052172721 -2211.9693 -2211.9693 -3324.9549 3324.9549 + 2130 0.013150478 -2207.8894 -2207.8894 -2351.7777 2351.7777 + 2140 0.025006218 -2200.1656 -2200.1656 3509.275 -3509.275 + 2150 0.065297983 -2188.8254 -2188.8254 7821.932 -7821.932 + 2160 0.059907339 -2182.2146 -2182.2146 11144.055 -11144.055 + 2170 0.23102597 -2139.2324 -2139.2324 22538.783 -22538.783 + 2180 0.49525674 -2116.0685 -2116.0685 28886.391 -28886.391 + 2190 0.62940519 -2136.0155 -2136.0155 28697.328 -28697.328 + 2200 0.56708565 -2137.157 -2137.157 29299.763 -29299.763 +Loop time of 0.24141 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2213.33728089 -2137.31676047 -2137.15696881 + Force two-norm initial, final = 0.0271261 25.1686 + Force max component initial, final = 0.00282457 8.21318 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.209952 (86.9692) +Neigh time (%) = 0.013392 (5.5474) +Comm time (%) = 0.00221658 (0.91818) +Outpt time (%) = 0.00144863 (0.600071) +Other time (%) = 0.0144005 (5.96516) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1034 ave 1034 max 1034 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 13822 ave 13822 max 13822 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 13822 +Ave neighs/atom = 27.0489 +Neighbor list builds = 20 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1750 0 -2213.2883 -2213.2883 -3382.3726 3382.3726 + 1760 1.0250542e-10 -2213.2883 -2213.2883 -3382.3727 3382.3727 + 1770 1.1239025e-09 -2213.2883 -2213.2883 -3382.3733 3382.3733 + 1780 5.4875058e-09 -2213.2883 -2213.2883 -3382.3761 3382.3761 + 1790 2.9488813e-08 -2213.2883 -2213.2883 -3382.391 3382.391 + 1800 1.1583481e-07 -2213.2884 -2213.2884 -3382.4453 3382.4453 + 1810 5.4761912e-07 -2213.2886 -2213.2886 -3382.7172 3382.7172 + 1820 1.9255829e-06 -2213.2895 -2213.2895 -3383.6143 3383.6143 + 1830 6.6031397e-06 -2213.2925 -2213.2925 -3386.8479 3386.8479 + 1840 1.2528738e-05 -2213.298 -2213.298 -3388.1799 3388.1799 + 1850 4.6437376e-05 -2213.3178 -2213.3178 -3385.2228 3385.2228 + 1860 1.1511162e-06 -2213.3352 -2213.3352 -3384.0591 3384.0591 + 1870 5.2256956e-07 -2213.3358 -2213.3358 -3384.2902 3384.2902 + 1880 1.5117713e-06 -2213.3367 -2213.3367 -3383.9372 3383.9372 + 1890 7.3674478e-08 -2213.3372 -2213.3372 -3383.4417 3383.4417 + 1900 1.7053342e-08 -2213.3372 -2213.3372 -3383.4874 3383.4874 + 1910 1.2101115e-07 -2213.3373 -2213.3373 -3383.5077 3383.5077 + 1913 1.6106198e-07 -2213.3373 -2213.3373 -3383.4477 3383.4477 +Loop time of 0.163834 on 1 procs for 163 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.28829889 -2213.33727969 -2213.33729325 + Force two-norm initial, final = 0.3445 0.00986619 + Force max component initial, final = 0.0373017 0.00075802 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 163 163 + +Pair time (%) = 0.149939 (91.5191) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00133562 (0.815229) +Outpt time (%) = 0.00105548 (0.644237) +Other time (%) = 0.0115035 (7.02142) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1913 0 -2213.3373 -2213.3373 -3383.4477 3383.4477 + 1920 4.9980121e-14 -2213.3373 -2213.3373 -3383.4477 3383.4477 + 1930 6.9019369e-13 -2213.3373 -2213.3373 -3383.4477 3383.4477 + 1940 4.1289162e-12 -2213.3373 -2213.3373 -3383.4477 3383.4477 + 1950 2.0871092e-11 -2213.3373 -2213.3373 -3383.4477 3383.4477 + 1960 9.1911997e-11 -2213.3373 -2213.3373 -3383.4476 3383.4476 + 1970 4.0745148e-10 -2213.3373 -2213.3373 -3383.4474 3383.4474 + 1980 1.6985653e-09 -2213.3373 -2213.3373 -3383.4463 3383.4463 + 1990 7.3121014e-09 -2213.3373 -2213.3373 -3383.4421 3383.4421 + 2000 2.9818771e-08 -2213.3373 -2213.3373 -3383.4336 3383.4336 + 2010 1.461947e-07 -2213.3372 -2213.3372 -3383.4278 3383.4278 + 2020 2.0753084e-09 -2213.3369 -2213.3369 -3383.4291 3383.4291 + 2030 2.8662801e-07 -2213.337 -2213.337 -3383.4203 3383.4203 + 2040 3.4305366e-10 -2213.3371 -2213.3371 -3383.3689 3383.3689 + 2050 5.2397492e-08 -2213.3371 -2213.3371 -3383.3642 3383.3642 + 2060 3.4244012e-07 -2213.337 -2213.337 -3383.3546 3383.3546 + 2070 8.0559004e-10 -2213.3369 -2213.3369 -3383.3998 3383.3998 + 2080 7.635885e-08 -2213.3369 -2213.3369 -3383.4276 3383.4276 + 2090 5.8918109e-07 -2213.3366 -2213.3366 -3383.477 3383.477 + 2100 7.4131071e-08 -2213.3346 -2213.3346 -3383.7014 3383.7014 + 2110 1.5412799e-07 -2213.335 -2213.335 -3383.6781 3383.6781 + 2113 2.3432111e-07 -2213.335 -2213.335 -3383.6926 3383.6926 +Loop time of 0.200194 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2213.33729325 -2213.33499116 -2213.33497378 + Force two-norm initial, final = 0.0118981 0.0658867 + Force max component initial, final = 0.000940733 0.00568605 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.182612 (91.2176) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00159001 (0.794236) +Outpt time (%) = 0.00139475 (0.696698) +Other time (%) = 0.0145972 (7.29151) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1800 0 -2211.2073 -2211.2073 -3402.3071 3402.3071 + 1810 3.1420875e-08 -2211.2073 -2211.2073 -3402.3098 3402.3098 + 1820 3.444981e-07 -2211.2075 -2211.2075 -3402.3376 3402.3376 + 1830 1.6817997e-06 -2211.2083 -2211.2083 -3402.4589 3402.4589 + 1840 9.0309118e-06 -2211.2128 -2211.2128 -3403.1226 3403.1226 + 1850 3.5377933e-05 -2211.229 -2211.229 -3405.5191 3405.5191 + 1860 0.00016498671 -2211.3079 -2211.3079 -3417.1421 3417.1421 + 1870 0.00055483655 -2211.5463 -2211.5463 -3451.1365 3451.1365 + 1880 0.0015795673 -2212.187 -2212.187 -3521.9766 3521.9766 + 1890 0.0022365603 -2212.9578 -2212.9578 -3408.0357 3408.0357 + 1900 3.4010098e-05 -2213.1802 -2213.1802 -3351.9591 3351.9591 + 1910 0.00018978061 -2213.2872 -2213.2872 -3411.3351 3411.3351 + 1920 0.00013556925 -2213.2979 -2213.2979 -3411.2056 3411.2056 + 1930 5.7783098e-06 -2213.3232 -2213.3232 -3404.6778 3404.6778 + 1940 2.012819e-05 -2213.3336 -2213.3336 -3379.7849 3379.7849 + 1950 2.1691487e-06 -2213.3353 -2213.3353 -3376.1562 3376.1562 + 1960 7.7110257e-07 -2213.3364 -2213.3364 -3387.9018 3387.9018 + 1970 1.2323534e-07 -2213.3367 -2213.3367 -3381.4395 3381.4395 + 1980 4.5996755e-07 -2213.3369 -2213.3369 -3384.4947 3384.4947 + 1990 6.0554444e-07 -2213.3372 -2213.3372 -3386.9012 3386.9012 + 2000 1.2236253e-08 -2213.3373 -2213.3373 -3384.6583 3384.6583 +Loop time of 0.197561 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2211.20730662 -2213.33730275 -2213.33730603 + Force two-norm initial, final = 6.03149 0.0347296 + Force max component initial, final = 2.68376 0.00472475 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.179916 (91.0686) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00162029 (0.820148) +Outpt time (%) = 0.00132704 (0.67171) +Other time (%) = 0.0146976 (7.4395) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14270 ave 14270 max 14270 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14270 +Ave neighs/atom = 27.9256 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2000 0 -2213.3373 -2213.3373 -3384.6583 3384.6583 + 2010 1.0421313e-12 -2213.3373 -2213.3373 -3384.6583 3384.6583 + 2020 1.1425725e-11 -2213.3373 -2213.3373 -3384.6581 3384.6581 + 2030 5.5774981e-11 -2213.3373 -2213.3373 -3384.6572 3384.6572 + 2040 2.9937745e-10 -2213.3373 -2213.3373 -3384.6522 3384.6522 + 2050 1.171038e-09 -2213.3373 -2213.3373 -3384.6341 3384.6341 + 2060 5.4164328e-09 -2213.3373 -2213.3373 -3384.5433 3384.5433 + 2070 1.7587505e-08 -2213.3373 -2213.3373 -3384.2389 3384.2389 + 2080 3.280177e-08 -2213.3373 -2213.3373 -3383.1603 3383.1603 + 2089 3.6084164e-08 -2213.3373 -2213.3373 -3383.224 3383.224 +Loop time of 0.088428 on 1 procs for 89 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33730603 -2213.3373398 -2213.33734207 + Force two-norm initial, final = 0.0347358 0.00925315 + Force max component initial, final = 0.00473262 0.0028707 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 89 89 + +Pair time (%) = 0.0801225 (90.6076) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000730991 (0.826651) +Outpt time (%) = 0.000532866 (0.602598) +Other time (%) = 0.00704169 (7.96319) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1850 0 -2211.1902 -2211.1902 -3405.358 3405.358 + 1860 3.1494742e-08 -2211.1902 -2211.1902 -3405.3607 3405.3607 + 1870 3.4530793e-07 -2211.1904 -2211.1904 -3405.3885 3405.3885 + 1880 1.6857518e-06 -2211.1912 -2211.1912 -3405.5098 3405.5098 + 1890 9.0521e-06 -2211.1957 -2211.1957 -3406.1734 3406.1734 + 1900 3.5460342e-05 -2211.2119 -2211.2119 -3408.5695 3408.5695 + 1910 0.00016535968 -2211.291 -2211.291 -3420.1901 3420.1901 + 1920 0.00055593745 -2211.5299 -2211.5299 -3454.1728 3454.1728 + 1930 0.0015822647 -2212.1722 -2212.1722 -3525.3264 3525.3264 + 1940 0.0022504758 -2212.9485 -2212.9485 -3410.595 3410.595 + 1950 3.3665146e-05 -2213.1755 -2213.1755 -3353.4648 3353.4648 + 1960 0.00019139456 -2213.2834 -2213.2834 -3411.2289 3411.2289 + 1970 0.00014040704 -2213.2986 -2213.2986 -3407.1973 3407.1973 + 1980 5.9190157e-06 -2213.3229 -2213.3229 -3405.9232 3405.9232 + 1990 2.0503584e-05 -2213.3334 -2213.3334 -3379.0724 3379.0724 + 2000 2.1924915e-06 -2213.3351 -2213.3351 -3376.148 3376.148 + 2010 7.9748123e-07 -2213.3363 -2213.3363 -3388.0124 3388.0124 + 2020 1.2871776e-07 -2213.3366 -2213.3366 -3381.4256 3381.4256 + 2030 5.0697718e-07 -2213.3369 -2213.3369 -3384.4847 3384.4847 + 2040 7.4790946e-07 -2213.3372 -2213.3372 -3386.5472 3386.5472 + 2050 5.8647383e-08 -2213.3373 -2213.3373 -3383.133 3383.133 +Loop time of 0.195968 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2211.19015052 -2213.33728926 -2213.33729619 + Force two-norm initial, final = 6.03858 0.0266437 + Force max component initial, final = 2.70136 0.00346126 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.178126 (90.8956) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0015986 (0.815743) +Outpt time (%) = 0.00131869 (0.672912) +Other time (%) = 0.0149245 (7.61579) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14270 ave 14270 max 14270 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14270 +Ave neighs/atom = 27.9256 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2050 0 -2213.3373 -2213.3373 -3383.133 3383.133 + 2060 6.1313504e-13 -2213.3373 -2213.3373 -3383.133 3383.133 + 2070 6.7223098e-12 -2213.3373 -2213.3373 -3383.1331 3383.1331 + 2080 3.2815451e-11 -2213.3373 -2213.3373 -3383.1333 3383.1333 + 2090 1.7615029e-10 -2213.3373 -2213.3373 -3383.1343 3383.1343 + 2100 6.8915612e-10 -2213.3373 -2213.3373 -3383.1383 3383.1383 + 2110 3.191195e-09 -2213.3373 -2213.3373 -3383.1579 3383.1579 + 2120 1.0402393e-08 -2213.3373 -2213.3373 -3383.2237 3383.2237 + 2130 2.158331e-08 -2213.3373 -2213.3373 -3383.4572 3383.4572 + 2139 3.3485778e-08 -2213.3373 -2213.3373 -3383.4578 3383.4578 +Loop time of 0.0879021 on 1 procs for 89 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33729619 -2213.33732193 -2213.33732417 + Force two-norm initial, final = 0.0266437 0.00921751 + Force max component initial, final = 0.00346126 0.00100324 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 89 89 + +Pair time (%) = 0.0799096 (90.9075) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000760555 (0.86523) +Outpt time (%) = 0.000527143 (0.599694) +Other time (%) = 0.00670481 (7.62759) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1800 0 -2213.2915 -2213.2915 -3389.687 3389.687 + 1810 9.033457e-11 -2213.2915 -2213.2915 -3389.6869 3389.6869 + 1820 9.904702e-10 -2213.2915 -2213.2915 -3389.6864 3389.6864 + 1830 4.8363178e-09 -2213.2915 -2213.2915 -3389.6843 3389.6843 + 1840 2.5997945e-08 -2213.2915 -2213.2915 -3389.6724 3389.6724 + 1850 1.0225265e-07 -2213.2916 -2213.2916 -3389.6291 3389.6291 + 1860 4.8637087e-07 -2213.2918 -2213.2918 -3389.4136 3389.4136 + 1870 1.7498672e-06 -2213.2926 -2213.2926 -3388.7233 3388.7233 + 1880 6.632858e-06 -2213.2956 -2213.2956 -3386.6505 3386.6505 + 1890 1.5115595e-05 -2213.3021 -2213.3021 -3388.7725 3388.7725 + 1900 4.3816572e-05 -2213.321 -2213.321 -3385.8241 3385.8241 + 1910 5.9407449e-07 -2213.3351 -2213.3351 -3384.9614 3384.9614 + 1920 6.982103e-08 -2213.3367 -2213.3367 -3385.6267 3385.6267 + 1930 7.9211832e-07 -2213.3371 -2213.3371 -3382.8873 3382.8873 + 1940 2.1232953e-07 -2213.3372 -2213.3372 -3382.373 3382.373 + 1950 2.6760762e-08 -2213.3373 -2213.3373 -3384.1203 3384.1203 + 1960 1.161388e-07 -2213.3373 -2213.3373 -3382.8459 3382.8459 + 1970 2.6703335e-08 -2213.3374 -2213.3374 -3383.2905 3383.2905 + 1980 6.4681425e-08 -2213.3374 -2213.3374 -3383.6799 3383.6799 + 1987 2.5439799e-08 -2213.3374 -2213.3374 -3383.3573 3383.3573 +Loop time of 0.185138 on 1 procs for 187 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29151205 -2213.33737562 -2213.33737682 + Force two-norm initial, final = 0.323401 0.00558205 + Force max component initial, final = 0.057225 0.000559947 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 187 187 + +Pair time (%) = 0.168504 (91.0154) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00152946 (0.826116) +Outpt time (%) = 0.00119805 (0.647114) +Other time (%) = 0.0139065 (7.51141) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1987 0 -2213.3374 -2213.3374 -3383.3573 3383.3573 + 1988 2.1822981e-16 -2213.3374 -2213.3374 -3383.3573 3383.3573 +Loop time of 0.00211215 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737682 -2213.33737682 -2213.33737682 + Force two-norm initial, final = 0.00558205 0.00558205 + Force max component initial, final = 0.000559947 0.000559947 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00189686 (89.807) +Neigh time (%) = 0 (0) +Comm time (%) = 1.52588e-05 (0.722429) +Outpt time (%) = 0 (0) +Other time (%) = 0.000200033 (9.47059) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1850 0 -2211.2413 -2211.2413 -3403.2599 3403.2599 + 1860 3.0223219e-08 -2211.2413 -2211.2413 -3403.2625 3403.2625 + 1870 3.3136738e-07 -2211.2415 -2211.2415 -3403.2897 3403.2897 + 1880 1.6177044e-06 -2211.2423 -2211.2423 -3403.4085 3403.4085 + 1890 8.686965e-06 -2211.2466 -2211.2466 -3404.0582 3404.0582 + 1900 3.403359e-05 -2211.2622 -2211.2622 -3406.4047 3406.4047 + 1910 0.00015879138 -2211.3382 -2211.3382 -3417.8026 3417.8026 + 1920 0.00053465614 -2211.5682 -2211.5682 -3451.3226 3451.3226 + 1930 0.0015274443 -2212.1897 -2212.1897 -3523.6846 3523.6846 + 1940 0.0021769026 -2212.9451 -2212.9451 -3411.0624 3411.0624 + 1950 3.3353926e-05 -2213.1785 -2213.1785 -3351.8106 3351.8106 + 1960 0.00018129569 -2213.2817 -2213.2817 -3413.1277 3413.1277 + 1970 0.00014367383 -2213.3002 -2213.3002 -3407.5642 3407.5642 + 1980 6.2281903e-06 -2213.3235 -2213.3235 -3408.5155 3408.5155 + 1990 2.0096823e-05 -2213.3336 -2213.3336 -3378.0694 3378.0694 + 2000 2.0821156e-06 -2213.3351 -2213.3351 -3375.5356 3375.5356 + 2010 8.1472444e-07 -2213.3363 -2213.3363 -3388.4816 3388.4816 + 2020 1.2651243e-07 -2213.3366 -2213.3366 -3381.2392 3381.2392 + 2030 5.0084349e-07 -2213.3368 -2213.3368 -3384.4655 3384.4655 + 2040 8.4316076e-07 -2213.3372 -2213.3372 -3385.8409 3385.8409 + 2050 6.3900384e-09 -2213.3373 -2213.3373 -3384.0473 3384.0473 +Loop time of 0.198935 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2211.24132706 -2213.33728496 -2213.33728669 + Force two-norm initial, final = 5.91543 0.0282521 + Force max component initial, final = 2.68841 0.00290346 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.181115 (91.0422) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00165486 (0.831861) +Outpt time (%) = 0.0013237 (0.665393) +Other time (%) = 0.0148416 (7.4605) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14270 ave 14270 max 14270 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14270 +Ave neighs/atom = 27.9256 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2050 0 -2213.3373 -2213.3373 -3384.0473 3384.0473 + 2060 6.8939701e-13 -2213.3373 -2213.3373 -3384.0473 3384.0473 + 2070 7.5584033e-12 -2213.3373 -2213.3373 -3384.0472 3384.0472 + 2080 3.689577e-11 -2213.3373 -2213.3373 -3384.0467 3384.0467 + 2090 1.9802948e-10 -2213.3373 -2213.3373 -3384.0441 3384.0441 + 2100 7.7421798e-10 -2213.3373 -2213.3373 -3384.0347 3384.0347 + 2110 3.5760835e-09 -2213.3373 -2213.3373 -3383.9872 3383.9872 + 2120 1.1455004e-08 -2213.3373 -2213.3373 -3383.8301 3383.8301 + 2130 2.2765038e-08 -2213.3373 -2213.3373 -3383.295 3383.295 + 2140 4.3301784e-08 -2213.3373 -2213.3373 -3383.4222 3383.4222 + 2145 6.6768632e-08 -2213.3373 -2213.3373 -3383.5467 3383.5467 +Loop time of 0.0939829 on 1 procs for 95 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33728669 -2213.33733437 -2213.33733945 + Force two-norm initial, final = 0.0282521 0.00871213 + Force max component initial, final = 0.00290346 0.00110242 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 95 95 + +Pair time (%) = 0.0858381 (91.3337) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000761747 (0.810517) +Outpt time (%) = 0.000602961 (0.641564) +Other time (%) = 0.00678015 (7.21423) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1900 0 -2211.2106 -2211.2106 -3412.0692 3412.0692 + 1910 3.0058481e-08 -2211.2106 -2211.2106 -3412.0718 3412.0718 + 1920 3.295613e-07 -2211.2108 -2211.2108 -3412.0986 3412.0986 + 1930 1.6088895e-06 -2211.2115 -2211.2115 -3412.2153 3412.2153 + 1940 8.6396959e-06 -2211.2158 -2211.2158 -3412.8537 3412.8537 + 1950 3.3849361e-05 -2211.2313 -2211.2313 -3415.1597 3415.1597 + 1960 0.00015795467 -2211.3069 -2211.3069 -3426.3606 3426.3606 + 1970 0.00053211469 -2211.5359 -2211.5359 -3459.3131 3459.3131 + 1980 0.0015251 -2212.1582 -2212.1582 -3531.3766 3531.3766 + 1990 0.0022079956 -2212.9261 -2212.9261 -3416.4932 3416.4932 + 2000 3.2280508e-05 -2213.1691 -2213.1691 -3355.9954 3355.9954 + 2010 0.0001843815 -2213.2737 -2213.2737 -3412.5119 3412.5119 + 2020 0.00015328644 -2213.3016 -2213.3016 -3399.8809 3399.8809 + 2030 6.2356464e-06 -2213.3231 -2213.3231 -3409.5054 3409.5054 + 2040 2.0303271e-05 -2213.3332 -2213.3332 -3377.1898 3377.1898 + 2050 2.1188122e-06 -2213.3348 -2213.3348 -3375.8209 3375.8209 + 2060 8.4384762e-07 -2213.3361 -2213.3361 -3388.5181 3388.5181 + 2070 1.3497258e-07 -2213.3364 -2213.3364 -3381.321 3381.321 + 2080 5.9452425e-07 -2213.3367 -2213.3367 -3384.4486 3384.4486 + 2090 1.1335813e-06 -2213.3372 -2213.3372 -3385.055 3385.055 + 2100 4.7995467e-09 -2213.3373 -2213.3373 -3383.7166 3383.7166 +Loop time of 0.193761 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2211.21055719 -2213.33725609 -2213.33725718 + Force two-norm initial, final = 5.89928 0.018358 + Force max component initial, final = 2.67498 0.00208655 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.17604 (90.8542) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00161958 (0.835863) +Outpt time (%) = 0.00132489 (0.683776) +Other time (%) = 0.0147765 (7.62613) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14270 ave 14270 max 14270 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14270 +Ave neighs/atom = 27.9256 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2100 0 -2213.3373 -2213.3373 -3383.7166 3383.7166 + 2110 2.9105932e-13 -2213.3373 -2213.3373 -3383.7166 3383.7166 + 2120 3.1912523e-12 -2213.3373 -2213.3373 -3383.7166 3383.7166 + 2130 1.5580877e-11 -2213.3373 -2213.3373 -3383.7163 3383.7163 + 2140 8.3716634e-11 -2213.3373 -2213.3373 -3383.7151 3383.7151 + 2150 3.2858904e-10 -2213.3373 -2213.3373 -3383.7107 3383.7107 + 2160 1.5493945e-09 -2213.3373 -2213.3373 -3383.6888 3383.6888 + 2170 5.3855428e-09 -2213.3373 -2213.3373 -3383.6175 3383.6175 + 2180 1.9009385e-08 -2213.3373 -2213.3373 -3383.381 3383.381 + 2190 5.2989226e-08 -2213.3373 -2213.3373 -3383.4142 3383.4142 + 2195 9.2438621e-08 -2213.3373 -2213.3373 -3383.4663 3383.4663 +Loop time of 0.092854 on 1 procs for 95 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33725718 -2213.33731162 -2213.33731817 + Force two-norm initial, final = 0.0183572 0.00958325 + Force max component initial, final = 0.00209016 0.00134003 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 95 95 + +Pair time (%) = 0.0843129 (90.8016) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000767231 (0.826277) +Outpt time (%) = 0.000597239 (0.643202) +Other time (%) = 0.00717664 (7.72895) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1850 0 -2212.7581 -2212.7581 -3577.7416 3577.7416 + 1860 9.1029997e-10 -2212.7581 -2212.7581 -3577.7414 3577.7414 + 1870 9.9805579e-09 -2212.7581 -2212.7581 -3577.7389 3577.7389 + 1880 4.872437e-08 -2212.7581 -2212.7581 -3577.7278 3577.7278 + 1890 2.6166128e-07 -2212.7582 -2212.7582 -3577.6673 3577.6673 + 1900 1.0251561e-06 -2212.7587 -2212.7587 -3577.4464 3577.4464 + 1910 4.7849731e-06 -2212.761 -2212.761 -3576.3184 3576.3184 + 1920 1.5965132e-05 -2212.7679 -2212.7679 -3572.3078 3572.3078 + 1930 3.8453444e-05 -2212.7846 -2212.7846 -3553.2678 3553.2678 + 1940 4.0211571e-05 -2212.7989 -2212.7989 -3530.9426 3530.9426 + 1950 6.2645682e-05 -2212.8181 -2212.8181 -3511.2263 3511.2263 + 1960 9.3509873e-06 -2212.8246 -2212.8246 -3523.0991 3523.0991 + 1970 1.1395475e-06 -2212.826 -2212.826 -3525.4116 3525.4116 + 1980 2.0729436e-06 -2212.8267 -2212.8267 -3528.861 3528.861 + 1990 3.152268e-07 -2212.827 -2212.827 -3535.0612 3535.0612 + 2000 4.7615037e-08 -2212.8272 -2212.8272 -3536.0261 3536.0261 + 2010 1.4024671e-07 -2212.8272 -2212.8272 -3536.4686 3536.4686 + 2020 1.0567669e-08 -2212.8273 -2212.8273 -3536.9452 3536.9452 + 2029 3.2888529e-08 -2212.8273 -2212.8273 -3537.1469 3537.1469 +Loop time of 0.178432 on 1 procs for 179 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.75805514 -2212.82726968 -2212.82727324 + Force two-norm initial, final = 1.02662 0.00582821 + Force max component initial, final = 0.263354 0.000714112 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 179 179 + +Pair time (%) = 0.163257 (91.4953) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00143981 (0.806924) +Outpt time (%) = 0.00112939 (0.632952) +Other time (%) = 0.0126059 (7.06482) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14244 ave 14244 max 14244 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14244 +Ave neighs/atom = 27.8748 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2029 0 -2212.8273 -2212.8273 -3537.1469 3537.1469 + 2030 2.384252e-16 -2212.8273 -2212.8273 -3537.1469 3537.1469 +Loop time of 0.00239897 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.82727324 -2212.82727324 -2212.82727324 + Force two-norm initial, final = 0.00583463 0.00583463 + Force max component initial, final = 0.00065167 0.00065167 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00217509 (90.6679) +Neigh time (%) = 0 (0) +Comm time (%) = 1.64509e-05 (0.685748) +Outpt time (%) = 0 (0) +Other time (%) = 0.000207424 (8.64639) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14250 ave 14250 max 14250 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14250 +Ave neighs/atom = 27.8865 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1900 0 -2211.1957 -2211.1957 -3402.3901 3402.3901 + 1910 3.2188389e-08 -2211.1957 -2211.1957 -3402.3929 3402.3929 + 1920 3.5291284e-07 -2211.1959 -2211.1959 -3402.4218 3402.4218 + 1930 1.722874e-06 -2211.1967 -2211.1967 -3402.5478 3402.5478 + 1940 9.2513012e-06 -2211.2013 -2211.2013 -3403.237 3403.237 + 1950 3.6239062e-05 -2211.2179 -2211.2179 -3405.726 3405.726 + 1960 0.000168949 -2211.2987 -2211.2987 -3417.8023 3417.8023 + 1970 0.00056777532 -2211.5423 -2211.5423 -3453.2114 3453.2114 + 1980 0.0016128236 -2212.1929 -2212.1929 -3529.1531 3529.1531 + 1990 0.0022447101 -2212.967 -2212.967 -3407.4248 3407.4248 + 2000 3.3295271e-05 -2213.1858 -2213.1858 -3354.6467 3354.6467 + 2010 0.00018842806 -2213.292 -2213.292 -3409.5203 3409.5203 + 2020 1.7659601e-05 -2213.3129 -2213.3129 -3375.5475 3375.5475 + 2030 2.8649354e-05 -2213.3298 -2213.3298 -3370.0778 3370.0778 + 2040 4.3781071e-06 -2213.3323 -2213.3323 -3392.4998 3392.4998 + 2050 5.6628367e-06 -2213.3351 -2213.3351 -3380.0705 3380.0705 + 2060 1.3313692e-06 -2213.3369 -2213.3369 -3387.0949 3387.0949 + 2070 2.3723833e-07 -2213.337 -2213.337 -3381.0125 3381.0125 + 2080 8.8044766e-07 -2213.3372 -2213.3372 -3379.3107 3379.3107 + 2090 2.3205236e-08 -2213.3373 -2213.3373 -3384.4299 3384.4299 + 2100 7.5801066e-08 -2213.3373 -2213.3373 -3383.2098 3383.2098 +Loop time of 0.197681 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2211.19565946 -2213.33730679 -2213.33731475 + Force two-norm initial, final = 6.10472 0.0102361 + Force max component initial, final = 2.84728 0.00180779 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.178943 (90.5211) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00169587 (0.857883) +Outpt time (%) = 0.00133491 (0.675283) +Other time (%) = 0.0157073 (7.94576) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14272 ave 14272 max 14272 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14272 +Ave neighs/atom = 27.9295 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2100 0 -2213.3373 -2213.3373 -3383.2098 3383.2098 + 2110 9.1402109e-14 -2213.3373 -2213.3373 -3383.2098 3383.2098 + 2120 1.0021928e-12 -2213.3373 -2213.3373 -3383.2098 3383.2098 + 2130 4.8939481e-12 -2213.3373 -2213.3373 -3383.21 3383.21 + 2140 2.6319157e-11 -2213.3373 -2213.3373 -3383.2107 3383.2107 + 2150 1.0368346e-10 -2213.3373 -2213.3373 -3383.2135 3383.2135 + 2160 4.971885e-10 -2213.3373 -2213.3373 -3383.2272 3383.2272 + 2167 1.2412976e-09 -2213.3373 -2213.3373 -3383.2524 3383.2524 +Loop time of 0.0667078 on 1 procs for 67 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33731475 -2213.33731541 -2213.33731549 + Force two-norm initial, final = 0.0102871 0.00998654 + Force max component initial, final = 0.00183918 0.00171881 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 67 67 + +Pair time (%) = 0.0603364 (90.4487) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000540018 (0.809527) +Outpt time (%) = 0.000402212 (0.602946) +Other time (%) = 0.00542927 (8.13887) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1950 0 -2211.1828 -2211.1828 -3402.0389 3402.0389 + 1960 3.2584557e-08 -2211.1828 -2211.1828 -3402.0417 3402.0417 + 1970 3.5725606e-07 -2211.183 -2211.183 -3402.0712 3402.0712 + 1980 1.7440681e-06 -2211.1839 -2211.1839 -3402.1998 3402.1998 + 1990 9.3648662e-06 -2211.1885 -2211.1885 -3402.9035 3402.9035 + 2000 3.6680026e-05 -2211.2053 -2211.2053 -3405.4442 3405.4442 + 2010 0.0001709215 -2211.2871 -2211.2871 -3417.7676 3417.7676 + 2020 0.00057322384 -2211.5331 -2211.5331 -3453.8662 3453.8662 + 2030 0.0016155713 -2212.1862 -2212.1862 -3532.0375 3532.0375 + 2040 0.0022617914 -2212.9629 -2212.9629 -3409.4176 3409.4176 + 2050 3.2892463e-05 -2213.1828 -2213.1828 -3357.2157 3357.2157 + 2060 0.00019201116 -2213.2901 -2213.2901 -3407.9276 3407.9276 + 2070 0.00012945775 -2213.3003 -2213.3003 -3404.8227 3404.8227 + 2080 5.3312467e-06 -2213.3235 -2213.3235 -3402.4035 3402.4035 + 2090 1.9857796e-05 -2213.3339 -2213.3339 -3380.5865 3380.5865 + 2100 2.0882717e-06 -2213.3354 -2213.3354 -3376.7898 3376.7898 + 2110 8.3747331e-07 -2213.3366 -2213.3366 -3387.5347 3387.5347 + 2120 1.298858e-07 -2213.3368 -2213.3368 -3381.5627 3381.5627 + 2130 4.3484634e-07 -2213.337 -2213.337 -3384.3766 3384.3766 + 2140 5.4357401e-07 -2213.3373 -2213.3373 -3386.5147 3386.5147 + 2150 1.5037297e-08 -2213.3373 -2213.3373 -3384.5156 3384.5156 +Loop time of 0.194623 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2211.18281686 -2213.33731474 -2213.33731877 + Force two-norm initial, final = 6.14217 0.0383172 + Force max component initial, final = 2.8723 0.0047198 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.17627 (90.5699) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00160623 (0.825301) +Outpt time (%) = 0.00131941 (0.67793) +Other time (%) = 0.0154276 (7.92691) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14270 ave 14270 max 14270 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14270 +Ave neighs/atom = 27.9256 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2150 0 -2213.3373 -2213.3373 -3384.5156 3384.5156 + 2160 1.268077e-12 -2213.3373 -2213.3373 -3384.5156 3384.5156 + 2170 1.3902852e-11 -2213.3373 -2213.3373 -3384.5154 3384.5154 + 2180 6.7864633e-11 -2213.3373 -2213.3373 -3384.5146 3384.5146 + 2190 3.6420354e-10 -2213.3373 -2213.3373 -3384.5102 3384.5102 + 2200 1.423496e-09 -2213.3373 -2213.3373 -3384.4943 3384.4943 + 2210 6.5603499e-09 -2213.3373 -2213.3373 -3384.4144 3384.4144 + 2220 2.0919409e-08 -2213.3373 -2213.3373 -3384.1463 3384.1463 + 2230 3.2265521e-08 -2213.3373 -2213.3373 -3383.1917 3383.1917 + 2239 3.3328274e-08 -2213.3374 -2213.3374 -3383.2407 3383.2407 +Loop time of 0.0877039 on 1 procs for 89 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33731877 -2213.3373535 -2213.33735559 + Force two-norm initial, final = 0.0383168 0.00830792 + Force max component initial, final = 0.00472141 0.00250143 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 89 89 + +Pair time (%) = 0.0793819 (90.5113) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00072217 (0.823418) +Outpt time (%) = 0.000524044 (0.597515) +Other time (%) = 0.00707579 (8.06781) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2000 0 -2211.1515 -2211.1515 -3411.3121 3411.3121 + 2010 3.2324741e-08 -2211.1515 -2211.1515 -3411.3149 3411.3149 + 2020 3.5440769e-07 -2211.1517 -2211.1517 -3411.3436 3411.3436 + 2030 1.7301675e-06 -2211.1526 -2211.1526 -3411.4688 3411.4688 + 2040 9.2903774e-06 -2211.1572 -2211.1572 -3412.154 3412.154 + 2050 3.6390215e-05 -2211.1738 -2211.1738 -3414.628 3414.628 + 2060 0.00016962168 -2211.255 -2211.255 -3426.6284 3426.6284 + 2070 0.00056939292 -2211.4996 -2211.4996 -3461.7849 3461.7849 + 2080 0.0016148143 -2212.1545 -2212.1545 -3538.2143 3538.2143 + 2090 0.0022841291 -2212.9423 -2212.9423 -3415.3107 3415.3107 + 2100 3.2153885e-05 -2213.1739 -2213.1739 -3361.3238 3361.3238 + 2110 0.00019379167 -2213.2825 -2213.2825 -3406.9437 3406.9437 + 2120 0.00013851228 -2213.3017 -2213.3017 -3396.9963 3396.9963 + 2130 5.5822238e-06 -2213.3228 -2213.3228 -3403.1591 3403.1591 + 2140 2.0483389e-05 -2213.3335 -2213.3335 -3378.918 3378.918 + 2150 2.1492512e-06 -2213.3351 -2213.3351 -3377.5184 3377.5184 + 2160 8.7065461e-07 -2213.3364 -2213.3364 -3387.0652 3387.0652 + 2170 1.4382367e-07 -2213.3366 -2213.3366 -3381.7544 3381.7544 + 2180 5.0565848e-07 -2213.3369 -2213.3369 -3384.339 3384.339 + 2190 7.131839e-07 -2213.3372 -2213.3372 -3386.3857 3386.3857 + 2200 2.0015048e-08 -2213.3373 -2213.3373 -3384.417 3384.417 +Loop time of 0.194431 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2211.15151379 -2213.33728474 -2213.3372901 + Force two-norm initial, final = 6.11763 0.0441143 + Force max component initial, final = 2.82204 0.00499624 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.176169 (90.6075) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00158906 (0.817287) +Outpt time (%) = 0.00132203 (0.679948) +Other time (%) = 0.0153508 (7.89525) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14272 ave 14272 max 14272 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14272 +Ave neighs/atom = 27.9295 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2200 0 -2213.3373 -2213.3373 -3384.417 3384.417 + 2210 1.6808426e-12 -2213.3373 -2213.3373 -3384.417 3384.417 + 2220 1.8428292e-11 -2213.3373 -2213.3373 -3384.4168 3384.4168 + 2230 8.9954882e-11 -2213.3373 -2213.3373 -3384.4161 3384.4161 + 2240 4.8274871e-10 -2213.3373 -2213.3373 -3384.4121 3384.4121 + 2250 1.8868656e-09 -2213.3373 -2213.3373 -3384.3976 3384.3976 + 2260 8.694724e-09 -2213.3373 -2213.3373 -3384.3246 3384.3246 + 2270 2.7766233e-08 -2213.3373 -2213.3373 -3384.0792 3384.0792 + 2280 4.1843159e-08 -2213.3373 -2213.3373 -3383.1932 3383.1932 + 2290 4.6387714e-08 -2213.3373 -2213.3373 -3383.3667 3383.3667 + 2296 5.8150279e-08 -2213.3374 -2213.3374 -3383.6667 3383.6667 +Loop time of 0.0933969 on 1 procs for 96 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.3372901 -2213.33735158 -2213.33735685 + Force two-norm initial, final = 0.0441143 0.00840237 + Force max component initial, final = 0.00499624 0.00140068 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 96 96 + +Pair time (%) = 0.0850444 (91.057) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000775814 (0.830664) +Outpt time (%) = 0.000594854 (0.63691) +Other time (%) = 0.00698185 (7.47546) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2050 0 -2211.2138 -2211.2138 -3404.7166 3404.7166 + 2060 3.1592059e-08 -2211.2138 -2211.2138 -3404.7194 3404.7194 + 2070 3.4637482e-07 -2211.214 -2211.214 -3404.7479 3404.7479 + 2080 1.6909588e-06 -2211.2148 -2211.2148 -3404.8722 3404.8722 + 2090 9.0800115e-06 -2211.2193 -2211.2193 -3405.5525 3405.5525 + 2100 3.5569079e-05 -2211.2356 -2211.2356 -3408.009 3408.009 + 2110 0.00016584983 -2211.3149 -2211.3149 -3419.9305 3419.9305 + 2120 0.00055740232 -2211.5543 -2211.5543 -3454.8992 3454.8992 + 2130 0.001580225 -2212.1938 -2212.1938 -3530.6622 3530.6622 + 2140 0.002217678 -2212.9605 -2212.9605 -3413.1698 3413.1698 + 2150 3.3293749e-05 -2213.1855 -2213.1855 -3353.9454 3353.9454 + 2160 0.00018572333 -2213.2904 -2213.2904 -3409.6806 3409.6806 + 2170 0.00012995882 -2213.2992 -2213.2992 -3409.1134 3409.1134 + 2180 5.9430362e-06 -2213.3235 -2213.3235 -3403.2982 3403.2982 + 2190 1.2847988e-06 -2213.3288 -2213.3288 -3372.4834 3372.4834 + 2200 5.7780587e-06 -2213.332 -2213.332 -3391.0153 3391.0153 + 2210 9.3827692e-06 -2213.3366 -2213.3366 -3386.7712 3386.7712 + 2220 2.6712696e-08 -2213.3369 -2213.3369 -3382.6936 3382.6936 + 2230 3.2265295e-07 -2213.3371 -2213.3371 -3383.8604 3383.8604 + 2240 3.7688265e-07 -2213.3373 -2213.3373 -3383.9616 3383.9616 + 2250 2.5724425e-10 -2213.3373 -2213.3373 -3383.4758 3383.4758 +Loop time of 0.194382 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2211.21379082 -2213.33732526 -2213.33732526 + Force two-norm initial, final = 6.0479 0.0184086 + Force max component initial, final = 2.83621 0.00230576 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.176021 (90.5544) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00164342 (0.845459) +Outpt time (%) = 0.00131798 (0.678035) +Other time (%) = 0.0153992 (7.92214) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14270 ave 14270 max 14270 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14270 +Ave neighs/atom = 27.9256 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2250 0 -2213.3373 -2213.3373 -3383.4758 3383.4758 + 2260 3.0817239e-13 -2213.3373 -2213.3373 -3383.4758 3383.4758 + 2270 3.3788898e-12 -2213.3373 -2213.3373 -3383.4758 3383.4758 + 2280 1.6497685e-11 -2213.3373 -2213.3373 -3383.4758 3383.4758 + 2290 8.8651088e-11 -2213.3373 -2213.3373 -3383.4756 3383.4756 + 2300 3.4831322e-10 -2213.3373 -2213.3373 -3383.4748 3383.4748 + 2310 1.6459762e-09 -2213.3373 -2213.3373 -3383.4708 3383.4708 + 2320 5.8503797e-09 -2213.3373 -2213.3373 -3383.4577 3383.4577 + 2330 2.0663283e-08 -2213.3373 -2213.3373 -3383.4155 3383.4155 + 2340 4.9797547e-08 -2213.3373 -2213.3373 -3383.4593 3383.4593 + 2350 3.0847899e-07 -2213.3372 -2213.3372 -3383.3819 3383.3819 + 2360 2.6174838e-05 -2213.3224 -2213.3224 -3382.3001 3382.3001 + 2370 0.0057647236 -2212.311 -2212.311 -3305.1228 3305.1228 + 2380 0.015915974 -2208.477 -2208.477 -2265.2107 2265.2107 + 2390 0.032567628 -2198.573 -2198.573 4493.3849 -4493.3849 + 2400 0.06968849 -2189.0555 -2189.0555 7672.4066 -7672.4066 + 2410 0.069034203 -2178.7449 -2178.7449 11516.352 -11516.352 + 2420 0.27103119 -2131.5583 -2131.5583 25234.501 -25234.501 + 2430 0.53533154 -2118.0772 -2118.0772 28784.195 -28784.195 + 2440 0.64011807 -2136.1716 -2136.1716 29161.325 -29161.325 + 2450 0.56582242 -2136.6673 -2136.6673 29399.894 -29399.894 +Loop time of 0.236382 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2213.33732526 -2136.85167371 -2136.66730382 + Force two-norm initial, final = 0.0188891 24.3969 + Force max component initial, final = 0.00238544 7.92386 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.204033 (86.3151) +Neigh time (%) = 0.0138628 (5.8646) +Comm time (%) = 0.00216842 (0.917336) +Outpt time (%) = 0.00135541 (0.573398) +Other time (%) = 0.014962 (6.32957) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1034 ave 1034 max 1034 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 13814 ave 13814 max 13814 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 13814 +Ave neighs/atom = 27.0333 +Neighbor list builds = 21 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1950 0 -2213.2906 -2213.2906 -3390.0754 3390.0754 + 1960 3.651729e-10 -2213.2906 -2213.2906 -3390.0754 3390.0754 + 1970 4.0037477e-09 -2213.2906 -2213.2906 -3390.0754 3390.0754 + 1980 1.9545806e-08 -2213.2906 -2213.2906 -3390.0752 3390.0752 + 1990 1.0495491e-07 -2213.2906 -2213.2906 -3390.0743 3390.0743 + 2000 4.1113958e-07 -2213.2908 -2213.2908 -3390.0709 3390.0709 + 2010 1.9158282e-06 -2213.2917 -2213.2917 -3390.0476 3390.0476 + 2020 6.4003012e-06 -2213.2945 -2213.2945 -3389.8954 3389.8954 + 2030 1.5620479e-05 -2213.3005 -2213.3005 -3388.2297 3388.2297 + 2040 1.8208142e-05 -2213.308 -2213.308 -3386.632 3386.632 + 2050 3.1177788e-05 -2213.324 -2213.324 -3382.9207 3382.9207 + 2060 4.3863516e-06 -2213.3328 -2213.3328 -3383.2332 3383.2332 + 2070 7.3361772e-07 -2213.3333 -2213.3333 -3382.7952 3382.7952 + 2080 3.1582813e-06 -2213.3346 -2213.3346 -3383.0258 3383.0258 + 2090 7.0725071e-09 -2213.3369 -2213.3369 -3383.1756 3383.1756 + 2100 3.1673809e-08 -2213.337 -2213.337 -3383.204 3383.204 + 2110 2.9362402e-07 -2213.3372 -2213.3372 -3383.3038 3383.3038 + 2120 1.318248e-08 -2213.3373 -2213.3373 -3383.3765 3383.3765 + 2130 5.729238e-09 -2213.3373 -2213.3373 -3383.383 3383.383 + 2140 3.2658009e-08 -2213.3373 -2213.3373 -3383.3858 3383.3858 + 2147 7.906804e-08 -2213.3373 -2213.3373 -3383.3953 3383.3953 +Loop time of 0.194966 on 1 procs for 197 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29056649 -2213.3373355 -2213.33734049 + Force two-norm initial, final = 0.650227 0.00694553 + Force max component initial, final = 0.0796246 0.000550358 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 197 197 + +Pair time (%) = 0.175868 (90.2044) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00161266 (0.827151) +Outpt time (%) = 0.00132537 (0.679795) +Other time (%) = 0.01616 (8.28863) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2147 0 -2213.3373 -2213.3373 -3383.3953 3383.3953 + 2148 3.3786058e-16 -2213.3373 -2213.3373 -3383.3953 3383.3953 +Loop time of 0.00213385 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33734049 -2213.33734049 -2213.33734049 + Force two-norm initial, final = 0.00694553 0.00694553 + Force max component initial, final = 0.000550358 0.000550358 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00191092 (89.5531) +Neigh time (%) = 0 (0) +Comm time (%) = 1.5974e-05 (0.748603) +Outpt time (%) = 0 (0) +Other time (%) = 0.000206947 (9.69832) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2000 0 -2213.2909 -2213.2909 -3389.7978 3389.7978 + 2010 3.2066786e-10 -2213.2909 -2213.2909 -3389.7978 3389.7978 + 2020 3.5159604e-09 -2213.2909 -2213.2909 -3389.7977 3389.7977 + 2030 1.7168596e-08 -2213.2909 -2213.2909 -3389.7972 3389.7972 + 2040 9.2300872e-08 -2213.291 -2213.291 -3389.7946 3389.7946 + 2050 3.6336204e-07 -2213.2911 -2213.2911 -3389.7853 3389.7853 + 2060 1.7311147e-06 -2213.292 -2213.292 -3389.7392 3389.7392 + 2070 6.2727929e-06 -2213.2946 -2213.2946 -3389.5972 3389.5972 + 2080 1.8547814e-05 -2213.3024 -2213.3024 -3388.9821 3388.9821 + 2090 2.13837e-05 -2213.3116 -2213.3116 -3387.6948 3387.6948 + 2100 4.2544604e-05 -2213.3315 -2213.3315 -3383.7238 3383.7238 + 2110 4.1347986e-06 -2213.3341 -2213.3341 -3381.5687 3381.5687 + 2120 6.6709458e-07 -2213.3348 -2213.3348 -3382.1498 3382.1498 + 2130 2.3359417e-06 -2213.336 -2213.336 -3382.7819 3382.7819 + 2140 7.5504139e-08 -2213.3369 -2213.3369 -3383.1542 3383.1542 + 2150 3.305474e-08 -2213.337 -2213.337 -3383.275 3383.275 + 2160 2.6240495e-07 -2213.3371 -2213.3371 -3383.2464 3383.2464 + 2170 1.769359e-09 -2213.3373 -2213.3373 -3383.4083 3383.4083 + 2180 1.922601e-09 -2213.3373 -2213.3373 -3383.4205 3383.4205 +Loop time of 0.175266 on 1 procs for 180 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29091085 -2213.33733794 -2213.33733826 + Force two-norm initial, final = 0.609316 0.00824906 + Force max component initial, final = 0.0610932 0.000710472 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 180 180 + +Pair time (%) = 0.158335 (90.3399) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00147915 (0.843945) +Outpt time (%) = 0.00111341 (0.635271) +Other time (%) = 0.0143383 (8.18085) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2180 0 -2213.3373 -2213.3373 -3383.4205 3383.4205 + 2181 4.7657899e-16 -2213.3373 -2213.3373 -3383.4205 3383.4205 +Loop time of 0.00207591 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33733826 -2213.33733826 -2213.33733826 + Force two-norm initial, final = 0.00824906 0.00824906 + Force max component initial, final = 0.000710472 0.000710472 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00184822 (89.0318) +Neigh time (%) = 0 (0) +Comm time (%) = 1.50204e-05 (0.723556) +Outpt time (%) = 0 (0) +Other time (%) = 0.000212669 (10.2446) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2050 0 -2213.2901 -2213.2901 -3389.3146 3389.3146 + 2060 3.460926e-10 -2213.2901 -2213.2901 -3389.3146 3389.3146 + 2070 3.7947351e-09 -2213.2901 -2213.2901 -3389.3146 3389.3146 + 2080 1.8529979e-08 -2213.2902 -2213.2902 -3389.3144 3389.3144 + 2090 9.9623189e-08 -2213.2902 -2213.2902 -3389.3136 3389.3136 + 2100 3.9223446e-07 -2213.2904 -2213.2904 -3389.3107 3389.3107 + 2110 1.8696809e-06 -2213.2913 -2213.2913 -3389.2969 3389.2969 + 2120 6.7794474e-06 -2213.2941 -2213.2941 -3389.2643 3389.2643 + 2130 1.9732523e-05 -2213.3024 -2213.3024 -3389.0349 3389.0349 + 2140 2.0551364e-05 -2213.3112 -2213.3112 -3387.6796 3387.6796 + 2150 4.2145593e-05 -2213.3312 -2213.3312 -3384.0208 3384.0208 + 2160 4.4584066e-06 -2213.3344 -2213.3344 -3381.4464 3381.4464 + 2170 6.6757504e-07 -2213.335 -2213.335 -3382.131 3382.131 + 2180 2.0667569e-06 -2213.3361 -2213.3361 -3382.9055 3382.9055 + 2190 7.3315977e-08 -2213.337 -2213.337 -3383.1794 3383.1794 + 2200 2.5504737e-08 -2213.337 -2213.337 -3383.3151 3383.3151 + 2210 1.5187303e-07 -2213.3371 -2213.3371 -3383.3065 3383.3065 + 2220 3.8780381e-09 -2213.3373 -2213.3373 -3383.4232 3383.4232 + 2230 6.1863933e-09 -2213.3373 -2213.3373 -3383.4615 3383.4615 + 2240 2.67284e-08 -2213.3373 -2213.3373 -3383.419 3383.419 + 2243 4.519497e-08 -2213.3373 -2213.3373 -3383.4135 3383.4135 +Loop time of 0.189391 on 1 procs for 193 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29014076 -2213.33731919 -2213.33732348 + Force two-norm initial, final = 0.633011 0.00944827 + Force max component initial, final = 0.0711637 0.000739614 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 193 193 + +Pair time (%) = 0.171698 (90.658) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0015645 (0.826071) +Outpt time (%) = 0.00125265 (0.66141) +Other time (%) = 0.0148757 (7.85447) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2243 0 -2213.3373 -2213.3373 -3383.4135 3383.4135 + 2244 6.3250958e-16 -2213.3373 -2213.3373 -3383.4135 3383.4135 +Loop time of 0.00212622 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33732348 -2213.33732348 -2213.33732348 + Force two-norm initial, final = 0.00950321 0.00950321 + Force max component initial, final = 0.000796293 0.000796293 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00189972 (89.3474) +Neigh time (%) = 0 (0) +Comm time (%) = 1.57356e-05 (0.740076) +Outpt time (%) = 0 (0) +Other time (%) = 0.000210762 (9.91254) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2000 0 -2213.2785 -2213.2785 -3393.1909 3393.1909 + 2010 1.824878e-10 -2213.2785 -2213.2785 -3393.1909 3393.1909 + 2020 2.0008411e-09 -2213.2785 -2213.2785 -3393.1904 3393.1904 + 2030 9.7689717e-09 -2213.2785 -2213.2785 -3393.1885 3393.1885 + 2040 5.2488274e-08 -2213.2785 -2213.2785 -3393.1779 3393.1779 + 2050 2.060903e-07 -2213.2786 -2213.2786 -3393.1391 3393.1391 + 2060 9.7152356e-07 -2213.2791 -2213.2791 -3392.9418 3392.9418 + 2070 3.3942683e-06 -2213.2805 -2213.2805 -3392.2528 3392.2528 + 2080 1.1165186e-05 -2213.2852 -2213.2852 -3389.2669 3389.2669 + 2090 2.3898872e-05 -2213.2951 -2213.2951 -3387.6856 3387.6856 + 2100 6.1600129e-05 -2213.3236 -2213.3236 -3383.4076 3383.4076 + 2110 1.231791e-06 -2213.3359 -2213.3359 -3380.8529 3380.8529 + 2120 4.1335529e-07 -2213.337 -2213.337 -3383.3903 3383.3903 + 2130 4.2457758e-08 -2213.337 -2213.337 -3383.2675 3383.2675 + 2140 2.2244875e-07 -2213.3371 -2213.3371 -3383.3553 3383.3553 + 2150 3.7477531e-07 -2213.3373 -2213.3373 -3383.3954 3383.3954 + 2160 8.6401851e-10 -2213.3373 -2213.3373 -3383.3904 3383.3904 + 2170 2.0713192e-08 -2213.3373 -2213.3373 -3383.4082 3383.4082 + 2174 4.2374264e-08 -2213.3373 -2213.3373 -3383.4046 3383.4046 +Loop time of 0.168255 on 1 procs for 174 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.27845984 -2213.33733672 -2213.3373405 + Force two-norm initial, final = 0.459655 0.00967851 + Force max component initial, final = 0.0415206 0.000900576 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 174 174 + +Pair time (%) = 0.152963 (90.9113) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00141072 (0.838443) +Outpt time (%) = 0.00111938 (0.665285) +Other time (%) = 0.0127621 (7.58495) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2174 0 -2213.3373 -2213.3373 -3383.4046 3383.4046 + 2175 5.8833361e-16 -2213.3373 -2213.3373 -3383.4046 3383.4046 +Loop time of 0.00207496 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.3373405 -2213.3373405 -2213.3373405 + Force two-norm initial, final = 0.00916534 0.00916534 + Force max component initial, final = 0.000823438 0.000823438 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185204 (89.2566) +Neigh time (%) = 0 (0) +Comm time (%) = 1.71661e-05 (0.827301) +Outpt time (%) = 0 (0) +Other time (%) = 0.000205755 (9.91612) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2050 0 -2213.2917 -2213.2917 -3394.4876 3394.4876 + 2060 1.7474194e-10 -2213.2917 -2213.2917 -3394.4876 3394.4876 + 2070 1.9159121e-09 -2213.2917 -2213.2917 -3394.4868 3394.4868 + 2080 9.3542556e-09 -2213.2917 -2213.2917 -3394.4836 3394.4836 + 2090 5.0258828e-08 -2213.2918 -2213.2918 -3394.4657 3394.4657 + 2100 1.9731035e-07 -2213.2919 -2213.2919 -3394.4008 3394.4008 + 2110 9.2968524e-07 -2213.2923 -2213.2923 -3394.0728 3394.0728 + 2120 3.2385544e-06 -2213.2937 -2213.2937 -3392.9571 3392.9571 + 2130 1.0503971e-05 -2213.2982 -2213.2982 -3388.5691 3388.5691 + 2140 2.0915586e-05 -2213.3068 -2213.3068 -3387.3528 3387.3528 + 2150 4.0721384e-05 -2213.3259 -2213.3259 -3383.3665 3383.3665 + 2160 2.2924418e-06 -2213.3338 -2213.3338 -3382.6432 3382.6432 + 2170 5.0935578e-07 -2213.3342 -2213.3342 -3382.7258 3382.7258 + 2180 2.40135e-06 -2213.3354 -2213.3354 -3382.9334 3382.9334 + 2190 1.144471e-08 -2213.3371 -2213.3371 -3384.0026 3384.0026 + 2200 2.6677816e-08 -2213.3372 -2213.3372 -3383.4475 3383.4475 + 2210 1.7126415e-07 -2213.3373 -2213.3373 -3383.3822 3383.3822 + 2220 1.5158237e-08 -2213.3374 -2213.3374 -3383.496 3383.496 + 2221 1.8077668e-08 -2213.3374 -2213.3374 -3383.4464 3383.4464 +Loop time of 0.166323 on 1 procs for 171 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29174102 -2213.3373518 -2213.3373531 + Force two-norm initial, final = 0.449794 0.00710741 + Force max component initial, final = 0.0562533 0.000547492 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 171 171 + +Pair time (%) = 0.150525 (90.5018) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00136876 (0.822954) +Outpt time (%) = 0.00113058 (0.67975) +Other time (%) = 0.0132983 (7.99545) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2221 0 -2213.3374 -2213.3374 -3383.4464 3383.4464 + 2222 3.5379307e-16 -2213.3374 -2213.3374 -3383.4464 3383.4464 +Loop time of 0.00206399 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.3373531 -2213.3373531 -2213.3373531 + Force two-norm initial, final = 0.00710741 0.00710741 + Force max component initial, final = 0.000547492 0.000547492 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185108 (89.6846) +Neigh time (%) = 0 (0) +Comm time (%) = 1.52588e-05 (0.739286) +Outpt time (%) = 0 (0) +Other time (%) = 0.000197649 (9.57607) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2100 0 -2213.2912 -2213.2912 -3393.6683 3393.6683 + 2110 1.7876869e-10 -2213.2912 -2213.2912 -3393.6682 3393.6682 + 2120 1.9600654e-09 -2213.2912 -2213.2912 -3393.6676 3393.6676 + 2130 9.5698993e-09 -2213.2912 -2213.2912 -3393.665 3393.665 + 2140 5.1419437e-08 -2213.2912 -2213.2912 -3393.6507 3393.6507 + 2150 2.0189651e-07 -2213.2913 -2213.2913 -3393.5984 3393.5984 + 2160 9.5197559e-07 -2213.2917 -2213.2917 -3393.3343 3393.3343 + 2170 3.324579e-06 -2213.2932 -2213.2932 -3392.4297 3392.4297 + 2180 1.0885465e-05 -2213.2978 -2213.2978 -3388.7637 3388.7637 + 2190 2.1320267e-05 -2213.3066 -2213.3066 -3387.335 3387.335 + 2200 4.1402763e-05 -2213.3259 -2213.3259 -3383.4026 3383.4026 + 2210 2.1951565e-06 -2213.3339 -2213.3339 -3382.6956 3382.6956 + 2220 7.4475869e-07 -2213.3345 -2213.3345 -3382.75 3382.75 + 2230 2.0975945e-06 -2213.3355 -2213.3355 -3382.9567 3382.9567 + 2240 1.8199317e-07 -2213.3368 -2213.3368 -3382.7386 3382.7386 + 2250 5.7206685e-08 -2213.3369 -2213.3369 -3383.4149 3383.4149 + 2260 3.6222721e-07 -2213.3371 -2213.3371 -3383.3461 3383.3461 + 2270 5.5908564e-07 -2213.3373 -2213.3373 -3383.5981 3383.5981 + 2274 3.80495e-08 -2213.3373 -2213.3373 -3383.4198 3383.4198 +Loop time of 0.172789 on 1 procs for 174 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29115939 -2213.33732842 -2213.33733322 + Force two-norm initial, final = 0.454947 0.00993767 + Force max component initial, final = 0.0602367 0.00110121 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 174 174 + +Pair time (%) = 0.156205 (90.4019) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00142288 (0.823479) +Outpt time (%) = 0.00114012 (0.659832) +Other time (%) = 0.0140214 (8.11475) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2274 0 -2213.3373 -2213.3373 -3383.4198 3383.4198 + 2280 2.7758269e-14 -2213.3373 -2213.3373 -3383.4198 3383.4198 + 2290 4.2694666e-13 -2213.3373 -2213.3373 -3383.4198 3383.4198 + 2300 2.769883e-12 -2213.3373 -2213.3373 -3383.4198 3383.4198 + 2310 1.3670549e-11 -2213.3373 -2213.3373 -3383.4197 3383.4197 + 2320 6.2665913e-11 -2213.3373 -2213.3373 -3383.4194 3383.4194 + 2330 2.6810108e-10 -2213.3373 -2213.3373 -3383.418 3383.418 + 2340 1.1361783e-09 -2213.3373 -2213.3373 -3383.4123 3383.4123 + 2342 1.46119e-09 -2213.3373 -2213.3373 -3383.4102 3383.4102 +Loop time of 0.0679121 on 1 procs for 68 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33733322 -2213.33733379 -2213.33733387 + Force two-norm initial, final = 0.0104926 0.00999115 + Force max component initial, final = 0.00112799 0.00102114 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 68 68 + +Pair time (%) = 0.0613608 (90.3533) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000541449 (0.797279) +Outpt time (%) = 0.000460148 (0.677564) +Other time (%) = 0.00554967 (8.17184) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2050 0 -2213.2844 -2213.2844 -3387.3386 3387.3386 + 2060 9.3878468e-11 -2213.2844 -2213.2844 -3387.3386 3387.3386 + 2070 1.0293359e-09 -2213.2844 -2213.2844 -3387.3387 3387.3387 + 2080 5.026312e-09 -2213.2844 -2213.2844 -3387.3392 3387.3392 + 2090 2.7025171e-08 -2213.2844 -2213.2844 -3387.3415 3387.3415 + 2100 1.0638908e-07 -2213.2845 -2213.2845 -3387.3501 3387.3501 + 2110 5.0814473e-07 -2213.2847 -2213.2847 -3387.3921 3387.3921 + 2120 1.8591506e-06 -2213.2855 -2213.2855 -3387.5192 3387.5192 + 2130 7.6172543e-06 -2213.289 -2213.289 -3387.7802 3387.7802 + 2140 2.2551443e-05 -2213.2984 -2213.2984 -3386.6432 3386.6432 + 2150 6.5445278e-05 -2213.3262 -2213.3262 -3384.4524 3384.4524 + 2160 3.9849814e-07 -2213.3367 -2213.3367 -3383.6254 3383.6254 + 2170 7.9081604e-08 -2213.3369 -2213.3369 -3383.832 3383.832 + 2180 3.4266111e-07 -2213.337 -2213.337 -3383.7717 3383.7717 + 2190 5.385667e-09 -2213.3374 -2213.3374 -3383.6123 3383.6123 + 2200 1.1469665e-08 -2213.3374 -2213.3374 -3383.3136 3383.3136 + 2210 1.9623963e-09 -2213.3374 -2213.3374 -3383.4077 3383.4077 + 2211 2.4403601e-09 -2213.3374 -2213.3374 -3383.3976 3383.3976 +Loop time of 0.161481 on 1 procs for 161 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.28441421 -2213.33737984 -2213.33738006 + Force two-norm initial, final = 0.329684 0.00607163 + Force max component initial, final = 0.0290021 0.000593323 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 161 161 + +Pair time (%) = 0.145187 (89.9098) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00138664 (0.858704) +Outpt time (%) = 0.00106454 (0.659235) +Other time (%) = 0.0138426 (8.57227) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2211 0 -2213.3374 -2213.3374 -3383.3976 3383.3976 + 2212 2.5818811e-16 -2213.3374 -2213.3374 -3383.3976 3383.3976 +Loop time of 0.00207686 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738006 -2213.33738006 -2213.33738006 + Force two-norm initial, final = 0.00607163 0.00607163 + Force max component initial, final = 0.000593323 0.000593323 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185013 (89.0828) +Neigh time (%) = 0 (0) +Comm time (%) = 1.81198e-05 (0.87246) +Outpt time (%) = 0 (0) +Other time (%) = 0.000208616 (10.0448) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2100 0 -2213.3114 -2213.3114 -3386.639 3386.639 + 2110 9.8846075e-11 -2213.3114 -2213.3114 -3386.639 3386.639 + 2120 1.08377e-09 -2213.3114 -2213.3114 -3386.639 3386.639 + 2130 5.2913372e-09 -2213.3115 -2213.3115 -3386.6391 3386.6391 + 2140 2.8428064e-08 -2213.3115 -2213.3115 -3386.6392 3386.6392 + 2150 1.1157494e-07 -2213.3115 -2213.3115 -3386.6398 3386.6398 + 2160 5.2520582e-07 -2213.3118 -2213.3118 -3386.6416 3386.6416 + 2170 1.8192449e-06 -2213.3126 -2213.3126 -3386.6321 3386.6321 + 2180 5.7986907e-06 -2213.3151 -2213.3151 -3386.3651 3386.3651 + 2190 1.2072984e-05 -2213.32 -2213.32 -3385.594 3385.594 + 2200 2.6754459e-05 -2213.3317 -2213.3317 -3383.6442 3383.6442 + 2210 6.4254822e-07 -2213.3369 -2213.3369 -3382.5076 3382.5076 + 2220 8.873024e-08 -2213.3371 -2213.3371 -3383.1022 3383.1022 + 2230 2.7449183e-07 -2213.3373 -2213.3373 -3383.2303 3383.2303 + 2240 6.5785719e-09 -2213.3374 -2213.3374 -3383.3927 3383.3927 + 2250 6.7833739e-09 -2213.3374 -2213.3374 -3383.4835 3383.4835 + 2259 1.6691116e-08 -2213.3374 -2213.3374 -3383.4165 3383.4165 +Loop time of 0.157415 on 1 procs for 159 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.31144909 -2213.33738148 -2213.33738297 + Force two-norm initial, final = 0.338295 0.00439504 + Force max component initial, final = 0.0488133 0.000424987 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 159 159 + +Pair time (%) = 0.142182 (90.3229) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00138593 (0.880428) +Outpt time (%) = 0.00100446 (0.638095) +Other time (%) = 0.0128429 (8.15861) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2259 0 -2213.3374 -2213.3374 -3383.4165 3383.4165 + 2260 1.3528595e-16 -2213.3374 -2213.3374 -3383.4165 3383.4165 +Loop time of 0.00220013 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738297 -2213.33738297 -2213.33738297 + Force two-norm initial, final = 0.00439504 0.00439504 + Force max component initial, final = 0.000424987 0.000424987 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00198293 (90.1279) +Neigh time (%) = 0 (0) +Comm time (%) = 1.57356e-05 (0.715215) +Outpt time (%) = 0 (0) +Other time (%) = 0.000201464 (9.15691) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2150 0 -2213.3114 -2213.3114 -3384.5026 3384.5026 + 2160 1.0972457e-10 -2213.3114 -2213.3114 -3384.5026 3384.5026 + 2170 1.2030328e-09 -2213.3114 -2213.3114 -3384.503 3384.503 + 2180 5.8733654e-09 -2213.3114 -2213.3114 -3384.5047 3384.5047 + 2190 3.1547647e-08 -2213.3115 -2213.3115 -3384.514 3384.514 + 2200 1.237105e-07 -2213.3115 -2213.3115 -3384.5479 3384.5479 + 2210 5.7979069e-07 -2213.3118 -2213.3118 -3384.716 3384.716 + 2220 1.9771858e-06 -2213.3126 -2213.3126 -3385.2517 3385.2517 + 2230 5.8900337e-06 -2213.3152 -2213.3152 -3386.8229 3386.8229 + 2240 1.2507253e-05 -2213.3203 -2213.3203 -3385.8978 3385.8978 + 2250 2.5918202e-05 -2213.3318 -2213.3318 -3383.3426 3383.3426 + 2260 1.8884838e-06 -2213.3363 -2213.3363 -3382.9134 3382.9134 + 2270 2.8231445e-07 -2213.3364 -2213.3364 -3382.8024 3382.8024 + 2280 8.8818983e-07 -2213.3368 -2213.3368 -3382.9757 3382.9757 + 2290 1.1622235e-06 -2213.3372 -2213.3372 -3382.6888 3382.6888 + 2300 1.1533647e-08 -2213.3373 -2213.3373 -3383.504 3383.504 + 2310 7.9267255e-08 -2213.3374 -2213.3374 -3383.5166 3383.5166 + 2317 1.9206956e-09 -2213.3374 -2213.3374 -3383.3738 3383.3738 +Loop time of 0.163387 on 1 procs for 167 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.31143773 -2213.33737163 -2213.33737201 + Force two-norm initial, final = 0.356424 0.00583932 + Force max component initial, final = 0.0387665 0.000487813 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 167 167 + +Pair time (%) = 0.148154 (90.6767) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00134397 (0.822567) +Outpt time (%) = 0.00105882 (0.648043) +Other time (%) = 0.0128303 (7.85269) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2317 0 -2213.3374 -2213.3374 -3383.3738 3383.3738 + 2318 2.3880939e-16 -2213.3374 -2213.3374 -3383.3738 3383.3738 +Loop time of 0.00207615 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737201 -2213.33737201 -2213.33737201 + Force two-norm initial, final = 0.00583932 0.00583932 + Force max component initial, final = 0.000487813 0.000487813 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.0018518 (89.1938) +Neigh time (%) = 0 (0) +Comm time (%) = 1.69277e-05 (0.815342) +Outpt time (%) = 0 (0) +Other time (%) = 0.000207424 (9.99081) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2100 0 -2213.2911 -2213.2911 -3386.1544 3386.1544 + 2110 7.3831588e-11 -2213.2911 -2213.2911 -3386.1544 3386.1544 + 2120 8.0953052e-10 -2213.2911 -2213.2911 -3386.1545 3386.1545 + 2130 3.9529683e-09 -2213.2911 -2213.2911 -3386.1549 3386.1549 + 2140 2.1253812e-08 -2213.2912 -2213.2912 -3386.1571 3386.1571 + 2150 8.3659074e-08 -2213.2912 -2213.2912 -3386.165 3386.165 + 2160 3.9948484e-07 -2213.2914 -2213.2914 -3386.2042 3386.2042 + 2170 1.4588716e-06 -2213.292 -2213.292 -3386.3287 3386.3287 + 2180 6.0029447e-06 -2213.2948 -2213.2948 -3386.7007 3386.7007 + 2190 1.7980671e-05 -2213.3025 -2213.3025 -3386.2304 3386.2304 + 2200 5.4310512e-05 -2213.3249 -2213.3249 -3384.4849 3384.4849 + 2210 4.3750248e-07 -2213.3368 -2213.3368 -3383.273 3383.273 + 2220 1.7992773e-07 -2213.337 -2213.337 -3383.4872 3383.4872 + 2230 6.7888062e-07 -2213.3372 -2213.3372 -3383.524 3383.524 + 2240 2.1596709e-08 -2213.3372 -2213.3372 -3383.5471 3383.5471 + 2250 2.2191894e-08 -2213.3373 -2213.3373 -3383.5583 3383.5583 + 2260 1.2832042e-07 -2213.3373 -2213.3373 -3383.5494 3383.5494 + 2267 3.4543387e-09 -2213.3374 -2213.3374 -3383.5199 3383.5199 +Loop time of 0.16148 on 1 procs for 167 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29114123 -2213.33736358 -2213.33736434 + Force two-norm initial, final = 0.292372 0.00911361 + Force max component initial, final = 0.0269889 0.000736877 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 167 167 + +Pair time (%) = 0.146557 (90.7588) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00135565 (0.839515) +Outpt time (%) = 0.00105166 (0.651266) +Other time (%) = 0.0125153 (7.75038) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2267 0 -2213.3374 -2213.3374 -3383.5199 3383.5199 + 2268 6.1142256e-16 -2213.3374 -2213.3374 -3383.5199 3383.5199 +Loop time of 0.00207305 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33736434 -2213.33736434 -2213.33736434 + Force two-norm initial, final = 0.00934346 0.00934346 + Force max component initial, final = 0.000803747 0.000803747 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00184703 (89.0972) +Neigh time (%) = 0 (0) +Comm time (%) = 1.5974e-05 (0.770558) +Outpt time (%) = 0 (0) +Other time (%) = 0.000210047 (10.1323) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2150 0 -2213.3151 -2213.3151 -3383.8638 3383.8638 + 2160 4.3960528e-11 -2213.3151 -2213.3151 -3383.8638 3383.8638 + 2170 4.8200801e-10 -2213.3151 -2213.3151 -3383.8639 3383.8639 + 2180 2.3536638e-09 -2213.3151 -2213.3151 -3383.8644 3383.8644 + 2190 1.2655047e-08 -2213.3151 -2213.3151 -3383.8669 3383.8669 + 2200 4.9811956e-08 -2213.3151 -2213.3151 -3383.876 3383.876 + 2210 2.3790332e-07 -2213.3152 -2213.3152 -3383.9212 3383.9212 + 2220 8.6797118e-07 -2213.3156 -2213.3156 -3384.0668 3384.0668 + 2230 3.5478175e-06 -2213.3173 -2213.3173 -3384.5343 3384.5343 + 2240 1.025283e-05 -2213.3216 -2213.3216 -3384.2359 3384.2359 + 2250 2.7734399e-05 -2213.3332 -2213.3332 -3384.0896 3384.0896 + 2260 1.5194387e-07 -2213.337 -2213.337 -3383.7369 3383.7369 + 2270 1.9310456e-08 -2213.3372 -2213.3372 -3383.6285 3383.6285 + 2280 1.098617e-08 -2213.3372 -2213.3372 -3383.7059 3383.7059 + 2290 8.4398988e-08 -2213.3373 -2213.3373 -3383.5694 3383.5694 + 2300 1.9377577e-07 -2213.3374 -2213.3374 -3383.3857 3383.3857 + 2307 2.1471013e-08 -2213.3374 -2213.3374 -3383.3578 3383.3578 +Loop time of 0.152832 on 1 procs for 157 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.31507142 -2213.33738291 -2213.33738516 + Force two-norm initial, final = 0.225604 0.00405008 + Force max component initial, final = 0.0177168 0.000335383 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 157 157 + +Pair time (%) = 0.138287 (90.483) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00126386 (0.826958) +Outpt time (%) = 0.000985622 (0.644906) +Other time (%) = 0.0122955 (8.0451) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2307 0 -2213.3374 -2213.3374 -3383.3578 3383.3578 + 2308 1.1488233e-16 -2213.3374 -2213.3374 -3383.3578 3383.3578 +Loop time of 0.00214601 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738516 -2213.33738516 -2213.33738516 + Force two-norm initial, final = 0.00405008 0.00405008 + Force max component initial, final = 0.000335383 0.000335383 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.0019331 (90.0789) +Neigh time (%) = 0 (0) +Comm time (%) = 1.40667e-05 (0.655483) +Outpt time (%) = 0 (0) +Other time (%) = 0.000198841 (9.26564) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2200 0 -2213.3127 -2213.3127 -3381.0479 3381.0479 + 2210 8.2981786e-11 -2213.3127 -2213.3127 -3381.048 3381.048 + 2220 9.0983593e-10 -2213.3127 -2213.3127 -3381.0486 3381.0486 + 2230 4.4422473e-09 -2213.3127 -2213.3127 -3381.0512 3381.0512 + 2240 2.386978e-08 -2213.3127 -2213.3127 -3381.0652 3381.0652 + 2250 9.3733391e-08 -2213.3127 -2213.3127 -3381.1163 3381.1163 + 2260 4.4243413e-07 -2213.3129 -2213.3129 -3381.3712 3381.3712 + 2270 1.546971e-06 -2213.3136 -2213.3136 -3382.1996 3382.1996 + 2280 5.1963351e-06 -2213.3159 -2213.3159 -3384.9227 3384.9227 + 2290 1.2047587e-05 -2213.3209 -2213.3209 -3384.348 3384.348 + 2300 2.7812234e-05 -2213.3329 -2213.3329 -3383.786 3383.786 + 2310 6.4273356e-07 -2213.3369 -2213.3369 -3383.8684 3383.8684 + 2320 1.0819724e-07 -2213.337 -2213.337 -3383.7437 3383.7437 + 2330 2.6238844e-07 -2213.3372 -2213.3372 -3383.7512 3383.7512 + 2340 4.6564453e-07 -2213.3373 -2213.3373 -3383.3777 3383.3777 + 2350 5.9216594e-09 -2213.3374 -2213.3374 -3383.3398 3383.3398 + 2357 1.8518435e-08 -2213.3374 -2213.3374 -3383.3695 3383.3695 +Loop time of 0.154385 on 1 procs for 157 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.31267372 -2213.33737677 -2213.33737867 + Force two-norm initial, final = 0.309961 0.00716295 + Force max component initial, final = 0.0625706 0.000562822 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 157 157 + +Pair time (%) = 0.139282 (90.2174) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00126457 (0.819104) +Outpt time (%) = 0.00098753 (0.639655) +Other time (%) = 0.0128508 (8.32385) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2357 0 -2213.3374 -2213.3374 -3383.3695 3383.3695 + 2358 3.5934347e-16 -2213.3374 -2213.3374 -3383.3695 3383.3695 +Loop time of 0.00209689 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737867 -2213.33737867 -2213.33737867 + Force two-norm initial, final = 0.00716295 0.00716295 + Force max component initial, final = 0.000562822 0.000562822 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185108 (88.2774) +Neigh time (%) = 0 (0) +Comm time (%) = 1.57356e-05 (0.750426) +Outpt time (%) = 0 (0) +Other time (%) = 0.000230074 (10.9721) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2150 0 -2213.2676 -2213.2676 -3389.2515 3389.2515 + 2160 1.4114021e-10 -2213.2676 -2213.2676 -3389.2515 3389.2515 + 2170 1.5475243e-09 -2213.2676 -2213.2676 -3389.2516 3389.2516 + 2180 7.5562785e-09 -2213.2676 -2213.2676 -3389.2519 3389.2519 + 2190 4.061766e-08 -2213.2676 -2213.2676 -3389.2536 3389.2536 + 2200 1.597317e-07 -2213.2677 -2213.2677 -3389.2598 3389.2598 + 2210 7.591669e-07 -2213.2681 -2213.2681 -3389.2907 3389.2907 + 2220 2.7224674e-06 -2213.2693 -2213.2693 -3389.3913 3389.3913 + 2230 9.9816491e-06 -2213.2737 -2213.2737 -3389.7388 3389.7388 + 2240 1.7838504e-05 -2213.2814 -2213.2814 -3389.8418 3389.8418 + 2250 6.3481314e-05 -2213.3095 -2213.3095 -3385.923 3385.923 + 2260 1.1945892e-06 -2213.3336 -2213.3336 -3383.6774 3383.6774 + 2270 5.0511045e-07 -2213.3347 -2213.3347 -3383.7287 3383.7287 + 2280 1.5897698e-06 -2213.3358 -2213.3358 -3383.6752 3383.6752 + 2290 3.9282561e-08 -2213.3366 -2213.3366 -3383.5415 3383.5415 + 2300 2.7420195e-07 -2213.3368 -2213.3368 -3383.529 3383.529 + 2310 3.842969e-08 -2213.337 -2213.337 -3383.4187 3383.4187 + 2320 1.2637995e-07 -2213.3371 -2213.3371 -3383.4096 3383.4096 + 2330 7.6229373e-10 -2213.3372 -2213.3372 -3383.4168 3383.4168 + 2334 3.9969517e-09 -2213.3372 -2213.3372 -3383.4134 3383.4134 +Loop time of 0.178537 on 1 procs for 184 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.26760656 -2213.3371719 -2213.33717267 + Force two-norm initial, final = 0.404241 0.00996929 + Force max component initial, final = 0.0557971 0.000902703 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 184 184 + +Pair time (%) = 0.161681 (90.5589) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0015018 (0.841169) +Outpt time (%) = 0.00117898 (0.660356) +Other time (%) = 0.0141752 (7.93962) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2334 0 -2213.3372 -2213.3372 -3383.4134 3383.4134 + 2340 7.9415389e-14 -2213.3372 -2213.3372 -3383.4134 3383.4134 + 2350 1.2214883e-12 -2213.3372 -2213.3372 -3383.4134 3383.4134 + 2360 7.9249671e-12 -2213.3372 -2213.3372 -3383.4134 3383.4134 + 2370 3.9121875e-11 -2213.3372 -2213.3372 -3383.4134 3383.4134 + 2380 1.795131e-10 -2213.3372 -2213.3372 -3383.4133 3383.4133 + 2390 7.7126492e-10 -2213.3372 -2213.3372 -3383.4133 3383.4133 + 2400 3.3251425e-09 -2213.3372 -2213.3372 -3383.4131 3383.4131 + 2410 1.3922334e-08 -2213.3372 -2213.3372 -3383.4127 3383.4127 + 2420 5.9800438e-08 -2213.3372 -2213.3372 -3383.4168 3383.4168 + 2430 2.6950324e-07 -2213.3371 -2213.3371 -3383.4256 3383.4256 + 2440 1.6729927e-06 -2213.3363 -2213.3363 -3383.5291 3383.5291 + 2450 5.7378871e-07 -2213.3362 -2213.3362 -3383.5006 3383.5006 + 2460 4.0478259e-07 -2213.3367 -2213.3367 -3383.3812 3383.3812 + 2470 1.0449163e-07 -2213.3367 -2213.3367 -3383.4255 3383.4255 + 2480 4.4169558e-07 -2213.3367 -2213.3367 -3383.5067 3383.5067 + 2490 2.6697089e-07 -2213.3365 -2213.3365 -3383.5605 3383.5605 + 2500 1.446647e-07 -2213.3365 -2213.3365 -3383.4447 3383.4447 + 2510 8.1367713e-07 -2213.3362 -2213.3362 -3383.3504 3383.3504 + 2520 1.1151972e-08 -2213.3358 -2213.3358 -3383.4701 3383.4701 + 2530 3.5350497e-07 -2213.3357 -2213.3357 -3383.674 3383.674 + 2534 9.5063105e-07 -2213.3353 -2213.3353 -3383.5696 3383.5696 +Loop time of 0.193662 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2213.33717267 -2213.33544921 -2213.33532729 + Force two-norm initial, final = 0.0177475 0.0595529 + Force max component initial, final = 0.0016626 0.00688675 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.174728 (90.2234) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00158739 (0.819671) +Outpt time (%) = 0.00137925 (0.712195) +Other time (%) = 0.0159669 (8.24472) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2200 0 -2213.3246 -2213.3246 -3382.2981 3382.2981 + 2210 6.3194393e-11 -2213.3246 -2213.3246 -3382.2981 3382.2981 + 2220 6.9287676e-10 -2213.3246 -2213.3246 -3382.2984 3382.2984 + 2230 3.3828429e-09 -2213.3246 -2213.3246 -3382.2997 3382.2997 + 2240 1.8174212e-08 -2213.3246 -2213.3246 -3382.3069 3382.3069 + 2250 7.1321133e-08 -2213.3246 -2213.3246 -3382.333 3382.333 + 2260 3.3560891e-07 -2213.3248 -2213.3248 -3382.4634 3382.4634 + 2270 1.1599313e-06 -2213.3253 -2213.3253 -3382.8899 3382.8899 + 2280 3.7393542e-06 -2213.327 -2213.327 -3384.3648 3384.3648 + 2290 7.9178309e-06 -2213.3302 -2213.3302 -3384.8025 3384.8025 + 2300 1.2218608e-05 -2213.3353 -2213.3353 -3383.2318 3383.2318 + 2310 7.252317e-07 -2213.337 -2213.337 -3382.9836 3382.9836 + 2320 1.5739686e-07 -2213.3372 -2213.3372 -3383.2143 3383.2143 + 2330 2.4181007e-07 -2213.3373 -2213.3373 -3383.24 3383.24 + 2340 4.1961648e-08 -2213.3373 -2213.3373 -3383.1839 3383.1839 + 2350 1.1280727e-08 -2213.3373 -2213.3373 -3383.229 3383.229 + 2360 4.3049188e-08 -2213.3374 -2213.3374 -3383.2913 3383.2913 + 2363 5.5096284e-08 -2213.3374 -2213.3374 -3383.3597 3383.3597 +Loop time of 0.158804 on 1 procs for 163 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.3245983 -2213.33737292 -2213.33737628 + Force two-norm initial, final = 0.270492 0.00563105 + Force max component initial, final = 0.0261 0.000501524 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 163 163 + +Pair time (%) = 0.143062 (90.0871) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00131345 (0.827088) +Outpt time (%) = 0.00105262 (0.662841) +Other time (%) = 0.013376 (8.42296) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2363 0 -2213.3374 -2213.3374 -3383.3597 3383.3597 + 2364 2.2207779e-16 -2213.3374 -2213.3374 -3383.3597 3383.3597 +Loop time of 0.00207996 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737628 -2213.33737628 -2213.33737628 + Force two-norm initial, final = 0.00563105 0.00563105 + Force max component initial, final = 0.000501524 0.000501524 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00184464 (88.6864) +Neigh time (%) = 0 (0) +Comm time (%) = 1.5974e-05 (0.767996) +Outpt time (%) = 0 (0) +Other time (%) = 0.000219345 (10.5456) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2250 0 -2213.3232 -2213.3232 -3386.1307 3386.1307 + 2260 1.6348018e-10 -2213.3232 -2213.3232 -3386.1306 3386.1306 + 2270 1.7923965e-09 -2213.3232 -2213.3232 -3386.1302 3386.1302 + 2280 8.7502718e-09 -2213.3232 -2213.3232 -3386.1285 3386.1285 + 2290 4.6987876e-08 -2213.3232 -2213.3232 -3386.1187 3386.1187 + 2300 1.8406352e-07 -2213.3233 -2213.3233 -3386.0833 3386.0833 + 2310 8.5816904e-07 -2213.3237 -2213.3237 -3385.9047 3385.9047 + 2320 2.8611486e-06 -2213.3249 -2213.3249 -3385.3047 3385.3047 + 2330 7.0731523e-06 -2213.3279 -2213.3279 -3383.242 3383.242 + 2340 8.7004502e-06 -2213.3312 -2213.3312 -3385.2753 3385.2753 + 2350 1.0339899e-05 -2213.3353 -2213.3353 -3383.5426 3383.5426 + 2360 2.2741508e-06 -2213.3367 -2213.3367 -3382.9398 3382.9398 + 2370 2.7212495e-07 -2213.3369 -2213.3369 -3383.2332 3383.2332 + 2380 6.0727748e-07 -2213.3371 -2213.3371 -3383.3834 3383.3834 + 2390 8.2220246e-08 -2213.3373 -2213.3373 -3383.2167 3383.2167 + 2400 8.7460057e-09 -2213.3373 -2213.3373 -3383.4337 3383.4337 + 2410 4.7159775e-08 -2213.3373 -2213.3373 -3383.3972 3383.3972 + 2420 7.8740666e-08 -2213.3374 -2213.3374 -3383.5757 3383.5757 + 2430 9.0696212e-10 -2213.3374 -2213.3374 -3383.4408 3383.4408 +Loop time of 0.175577 on 1 procs for 180 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.32316369 -2213.3373865 -2213.33738669 + Force two-norm initial, final = 0.435059 0.00521104 + Force max component initial, final = 0.0495839 0.000411504 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 180 180 + +Pair time (%) = 0.158155 (90.0773) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00145769 (0.830228) +Outpt time (%) = 0.00111961 (0.637676) +Other time (%) = 0.0148447 (8.45478) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2430 0 -2213.3374 -2213.3374 -3383.4408 3383.4408 + 2431 1.9018439e-16 -2213.3374 -2213.3374 -3383.4408 3383.4408 +Loop time of 0.00207615 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738669 -2213.33738669 -2213.33738669 + Force two-norm initial, final = 0.00521104 0.00521104 + Force max component initial, final = 0.000411504 0.000411504 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00184894 (89.056) +Neigh time (%) = 0 (0) +Comm time (%) = 1.4782e-05 (0.711989) +Outpt time (%) = 0 (0) +Other time (%) = 0.000212431 (10.232) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2200 0 -2213.2622 -2213.2622 -3390.6318 3390.6318 + 2210 1.7557626e-10 -2213.2622 -2213.2622 -3390.6318 3390.6318 + 2220 1.9251035e-09 -2213.2622 -2213.2622 -3390.6318 3390.6318 + 2230 9.4000981e-09 -2213.2622 -2213.2622 -3390.6321 3390.6321 + 2240 5.0533485e-08 -2213.2622 -2213.2622 -3390.6336 3390.6336 + 2250 1.9880015e-07 -2213.2623 -2213.2623 -3390.6391 3390.6391 + 2260 9.4646322e-07 -2213.2628 -2213.2628 -3390.6661 3390.6661 + 2270 3.4162071e-06 -2213.2643 -2213.2643 -3390.7469 3390.7469 + 2280 1.2864036e-05 -2213.2699 -2213.2699 -3390.8814 3390.8814 + 2290 2.5044409e-05 -2213.2802 -2213.2802 -3389.8892 3389.8892 + 2300 7.4252649e-05 -2213.3136 -2213.3136 -3385.3831 3385.3831 + 2310 6.8045844e-07 -2213.3344 -2213.3344 -3382.7109 3382.7109 + 2320 2.3539354e-07 -2213.3353 -2213.3353 -3382.9277 3382.9277 + 2330 9.4494297e-07 -2213.3359 -2213.3359 -3383.0004 3383.0004 + 2340 1.6466153e-06 -2213.337 -2213.337 -3383.3569 3383.3569 + 2350 2.856673e-08 -2213.3371 -2213.3371 -3383.4785 3383.4785 + 2360 7.5890215e-09 -2213.3371 -2213.3371 -3383.4158 3383.4158 + 2370 3.9935124e-08 -2213.3372 -2213.3372 -3383.4757 3383.4757 + 2378 9.6896813e-08 -2213.3372 -2213.3372 -3383.4435 3383.4435 +Loop time of 0.17282 on 1 procs for 178 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.26219973 -2213.33722105 -2213.33723122 + Force two-norm initial, final = 0.450866 0.00943025 + Force max component initial, final = 0.0607719 0.000856796 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 178 178 + +Pair time (%) = 0.156644 (90.64) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0014348 (0.830229) +Outpt time (%) = 0.00112176 (0.649091) +Other time (%) = 0.0136194 (7.88069) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2378 0 -2213.3372 -2213.3372 -3383.4435 3383.4435 + 2380 7.2749272e-15 -2213.3372 -2213.3372 -3383.4435 3383.4435 + 2390 3.8171173e-13 -2213.3372 -2213.3372 -3383.4435 3383.4435 + 2400 3.5801066e-12 -2213.3372 -2213.3372 -3383.4435 3383.4435 + 2410 1.654901e-11 -2213.3372 -2213.3372 -3383.4435 3383.4435 + 2420 8.8186298e-11 -2213.3372 -2213.3372 -3383.4437 3383.4437 + 2430 3.4150094e-10 -2213.3372 -2213.3372 -3383.4442 3383.4442 + 2440 1.6559902e-09 -2213.3372 -2213.3372 -3383.4468 3383.4468 + 2450 6.1837376e-09 -2213.3372 -2213.3372 -3383.4545 3383.4545 + 2460 2.8284241e-08 -2213.3372 -2213.3372 -3383.4705 3383.4705 + 2470 1.0523647e-07 -2213.3372 -2213.3372 -3383.4629 3383.4629 + 2480 6.3282115e-07 -2213.3369 -2213.3369 -3383.4887 3383.4887 + 2490 1.3837192e-07 -2213.3365 -2213.3365 -3383.3838 3383.3838 + 2500 1.6611128e-06 -2213.337 -2213.337 -3383.7721 3383.7721 + 2510 6.0441629e-07 -2213.3367 -2213.3367 -3384.1521 3384.1521 + 2520 1.0025056e-08 -2213.3371 -2213.3371 -3383.216 3383.216 + 2530 3.653276e-08 -2213.3371 -2213.3371 -3383.4596 3383.4596 + 2540 2.0544129e-07 -2213.337 -2213.337 -3383.5376 3383.5376 + 2550 5.5203451e-09 -2213.337 -2213.337 -3383.2934 3383.2934 + 2560 8.0287408e-08 -2213.337 -2213.337 -3383.431 3383.431 + 2570 4.5315592e-07 -2213.3368 -2213.3368 -3383.4005 3383.4005 + 2578 1.3525202e-07 -2213.3359 -2213.3359 -3383.3922 3383.3922 +Loop time of 0.198219 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2213.33723122 -2213.3359111 -2213.33594886 + Force two-norm initial, final = 0.0161147 0.0731073 + Force max component initial, final = 0.00146062 0.00455653 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.178993 (90.3008) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00184774 (0.932174) +Outpt time (%) = 0.00139332 (0.702919) +Other time (%) = 0.0159845 (8.06409) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2250 0 -2213.3227 -2213.3227 -3386.3184 3386.3184 + 2260 1.9449216e-10 -2213.3227 -2213.3227 -3386.3184 3386.3184 + 2270 2.132421e-09 -2213.3227 -2213.3227 -3386.3182 3386.3182 + 2280 1.041039e-08 -2213.3227 -2213.3227 -3386.3174 3386.3174 + 2290 5.590806e-08 -2213.3228 -2213.3228 -3386.313 3386.313 + 2300 2.1906846e-07 -2213.3229 -2213.3229 -3386.297 3386.297 + 2310 1.0231986e-06 -2213.3233 -2213.3233 -3386.2153 3386.2153 + 2320 3.4252619e-06 -2213.3248 -2213.3248 -3385.9275 3385.9275 + 2330 8.5545872e-06 -2213.3285 -2213.3285 -3384.7184 3384.7184 + 2340 5.2122274e-06 -2213.3305 -2213.3305 -3385.0647 3385.0647 + 2350 9.6390008e-06 -2213.3343 -2213.3343 -3383.2393 3383.2393 + 2360 1.317643e-06 -2213.3367 -2213.3367 -3381.8413 3381.8413 + 2370 2.1871348e-07 -2213.3372 -2213.3372 -3382.9938 3382.9938 + 2380 2.5433722e-07 -2213.3373 -2213.3373 -3383.2677 3383.2677 + 2390 3.9903952e-08 -2213.3373 -2213.3373 -3383.3029 3383.3029 + 2400 8.6505404e-09 -2213.3374 -2213.3374 -3383.3259 3383.3259 + 2410 2.8348834e-08 -2213.3374 -2213.3374 -3383.3548 3383.3548 + 2414 3.7212075e-08 -2213.3374 -2213.3374 -3383.375 3383.375 +Loop time of 0.160108 on 1 procs for 164 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.32272122 -2213.33737159 -2213.33737486 + Force two-norm initial, final = 0.474533 0.00582722 + Force max component initial, final = 0.0642965 0.00060412 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 164 164 + +Pair time (%) = 0.143911 (89.8834) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00133014 (0.830775) +Outpt time (%) = 0.00104809 (0.654613) +Other time (%) = 0.0138192 (8.63118) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2414 0 -2213.3374 -2213.3374 -3383.375 3383.375 + 2415 2.378205e-16 -2213.3374 -2213.3374 -3383.375 3383.375 +Loop time of 0.00207496 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737486 -2213.33737486 -2213.33737486 + Force two-norm initial, final = 0.00582722 0.00582722 + Force max component initial, final = 0.00060412 0.00060412 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00184894 (89.1072) +Neigh time (%) = 0 (0) +Comm time (%) = 1.43051e-05 (0.689417) +Outpt time (%) = 0 (0) +Other time (%) = 0.000211716 (10.2034) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2300 0 -2213.3112 -2213.3112 -3388.7247 3388.7247 + 2310 1.4841884e-10 -2213.3112 -2213.3112 -3388.7246 3388.7246 + 2320 1.6273165e-09 -2213.3112 -2213.3112 -3388.7243 3388.7243 + 2330 7.9455339e-09 -2213.3112 -2213.3112 -3388.7229 3388.7229 + 2340 4.2700568e-08 -2213.3112 -2213.3112 -3388.715 3388.715 + 2350 1.6776615e-07 -2213.3113 -2213.3113 -3388.6865 3388.6865 + 2360 7.939829e-07 -2213.3116 -2213.3116 -3388.5434 3388.5434 + 2370 2.7966731e-06 -2213.3129 -2213.3129 -3388.0738 3388.0738 + 2380 9.345898e-06 -2213.317 -2213.317 -3386.4597 3386.4597 + 2390 1.2345955e-05 -2213.322 -2213.322 -3386.9217 3386.9217 + 2400 2.0342971e-05 -2213.331 -2213.331 -3384.0606 3384.0606 + 2410 7.9425857e-07 -2213.336 -2213.336 -3383.8302 3383.8302 + 2420 3.1279053e-07 -2213.3365 -2213.3365 -3382.1215 3382.1215 + 2430 7.2917132e-07 -2213.3369 -2213.3369 -3383.032 3383.032 + 2440 1.3244546e-07 -2213.3373 -2213.3373 -3384.3447 3384.3447 + 2450 3.4136396e-08 -2213.3373 -2213.3373 -3383.0521 3383.0521 + 2460 1.0179592e-07 -2213.3374 -2213.3374 -3383.2874 3383.2874 + 2470 6.5315893e-11 -2213.3374 -2213.3374 -3383.4757 3383.4757 + 2478 4.8461198e-09 -2213.3374 -2213.3374 -3383.3923 3383.3923 +Loop time of 0.173743 on 1 procs for 178 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.3111573 -2213.33736739 -2213.33736779 + Force two-norm initial, final = 0.414534 0.00823404 + Force max component initial, final = 0.0572001 0.000810427 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 178 178 + +Pair time (%) = 0.156784 (90.2392) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00142622 (0.820879) +Outpt time (%) = 0.0011127 (0.640428) +Other time (%) = 0.0144198 (8.2995) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2478 0 -2213.3374 -2213.3374 -3383.3923 3383.3923 + 2479 4.7484543e-16 -2213.3374 -2213.3374 -3383.3923 3383.3923 +Loop time of 0.00208998 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33736779 -2213.33736779 -2213.33736779 + Force two-norm initial, final = 0.00823404 0.00823404 + Force max component initial, final = 0.000810427 0.000810427 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185275 (88.6493) +Neigh time (%) = 0 (0) +Comm time (%) = 1.50204e-05 (0.718686) +Outpt time (%) = 0 (0) +Other time (%) = 0.000222206 (10.632) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2250 0 -2213.2972 -2213.2972 -3390.057 3390.057 + 2260 1.3458787e-10 -2213.2972 -2213.2972 -3390.057 3390.057 + 2270 1.4756736e-09 -2213.2972 -2213.2972 -3390.057 3390.057 + 2280 7.2052902e-09 -2213.2972 -2213.2972 -3390.057 3390.057 + 2290 3.8726042e-08 -2213.2972 -2213.2972 -3390.0568 3390.0568 + 2300 1.5222926e-07 -2213.2973 -2213.2973 -3390.0563 3390.0563 + 2310 7.2185616e-07 -2213.2976 -2213.2976 -3390.0517 3390.0517 + 2320 2.572257e-06 -2213.2988 -2213.2988 -3390.0088 3390.0088 + 2330 9.2540434e-06 -2213.3028 -2213.3028 -3389.3501 3389.3501 + 2340 1.9146122e-05 -2213.3105 -2213.3105 -3386.1443 3386.1443 + 2350 4.236953e-05 -2213.3292 -2213.3292 -3384.6111 3384.6111 + 2360 5.5272296e-07 -2213.3358 -2213.3358 -3383.441 3383.441 + 2370 1.9406213e-06 -2213.3367 -2213.3367 -3385.2556 3385.2556 + 2380 1.4537906e-08 -2213.3371 -2213.3371 -3383.6235 3383.6235 + 2390 1.0634859e-07 -2213.3372 -2213.3372 -3383.1961 3383.1961 + 2400 4.6491602e-10 -2213.3373 -2213.3373 -3383.5052 3383.5052 + 2410 3.772971e-08 -2213.3373 -2213.3373 -3383.322 3383.322 + 2415 6.0046934e-08 -2213.3373 -2213.3373 -3383.4102 3383.4102 +Loop time of 0.160708 on 1 procs for 165 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29720275 -2213.3373291 -2213.33733399 + Force two-norm initial, final = 0.394746 0.00900442 + Force max component initial, final = 0.0477873 0.000741793 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 165 165 + +Pair time (%) = 0.145253 (90.3832) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00132442 (0.824113) +Outpt time (%) = 0.00104976 (0.653208) +Other time (%) = 0.0130808 (8.13951) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2415 0 -2213.3373 -2213.3373 -3383.4102 3383.4102 + 2416 6.2927619e-16 -2213.3373 -2213.3373 -3383.4102 3383.4102 +Loop time of 0.00207782 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33733399 -2213.33733399 -2213.33733399 + Force two-norm initial, final = 0.00947889 0.00947889 + Force max component initial, final = 0.000882408 0.000882408 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185108 (89.0878) +Neigh time (%) = 0 (0) +Comm time (%) = 1.62125e-05 (0.780264) +Outpt time (%) = 0 (0) +Other time (%) = 0.000210524 (10.132) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2300 0 -2213.3262 -2213.3262 -3388.5424 3388.5424 + 2310 1.1459355e-10 -2213.3262 -2213.3262 -3388.5424 3388.5424 + 2320 1.2564098e-09 -2213.3262 -2213.3262 -3388.5419 3388.5419 + 2330 6.1337549e-09 -2213.3262 -2213.3262 -3388.54 3388.54 + 2340 3.2941254e-08 -2213.3262 -2213.3262 -3388.5296 3388.5296 + 2350 1.2908186e-07 -2213.3263 -2213.3263 -3388.4918 3388.4918 + 2360 6.030349e-07 -2213.3266 -2213.3266 -3388.3006 3388.3006 + 2370 2.0188522e-06 -2213.3274 -2213.3274 -3387.6523 3387.6523 + 2380 4.9898249e-06 -2213.3296 -2213.3296 -3385.1378 3385.1378 + 2390 5.1157526e-06 -2213.3315 -2213.3315 -3384.741 3384.741 + 2400 9.5793635e-06 -2213.3356 -2213.3356 -3383.7232 3383.7232 + 2410 9.5171272e-07 -2213.3363 -2213.3363 -3385.0439 3385.0439 + 2420 3.3892873e-07 -2213.3371 -2213.3371 -3382.8168 3382.8168 + 2430 2.8212475e-08 -2213.3371 -2213.3371 -3383.2647 3383.2647 + 2440 1.5487794e-07 -2213.3372 -2213.3372 -3382.9122 3382.9122 + 2450 2.7651938e-07 -2213.3374 -2213.3374 -3383.0969 3383.0969 + 2460 2.1612994e-10 -2213.3374 -2213.3374 -3383.4194 3383.4194 + 2463 8.1645801e-10 -2213.3374 -2213.3374 -3383.4324 3383.4324 +Loop time of 0.159688 on 1 procs for 163 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.32618909 -2213.33737617 -2213.33737631 + Force two-norm initial, final = 0.364247 0.00508033 + Force max component initial, final = 0.042781 0.000503257 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 163 163 + +Pair time (%) = 0.144209 (90.307) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00132465 (0.829526) +Outpt time (%) = 0.00109053 (0.682911) +Other time (%) = 0.0130634 (8.1806) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2463 0 -2213.3374 -2213.3374 -3383.4324 3383.4324 + 2464 1.8076324e-16 -2213.3374 -2213.3374 -3383.4324 3383.4324 +Loop time of 0.00207806 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737631 -2213.33737631 -2213.33737631 + Force two-norm initial, final = 0.00508033 0.00508033 + Force max component initial, final = 0.000503257 0.000503257 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.0018487 (88.9628) +Neigh time (%) = 0 (0) +Comm time (%) = 1.57356e-05 (0.757228) +Outpt time (%) = 0 (0) +Other time (%) = 0.000213623 (10.2799) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2350 0 -2213.3217 -2213.3217 -3387.0508 3387.0508 + 2360 9.2248534e-11 -2213.3217 -2213.3217 -3387.0508 3387.0508 + 2370 1.0114372e-09 -2213.3217 -2213.3217 -3387.0507 3387.0507 + 2380 4.9382367e-09 -2213.3217 -2213.3217 -3387.0504 3387.0504 + 2390 2.6533337e-08 -2213.3217 -2213.3217 -3387.0485 3387.0485 + 2400 1.041563e-07 -2213.3218 -2213.3218 -3387.0417 3387.0417 + 2410 4.9097853e-07 -2213.322 -2213.322 -3387.0068 3387.0068 + 2420 1.700495e-06 -2213.3228 -2213.3228 -3386.8785 3386.8785 + 2430 5.1917418e-06 -2213.3251 -2213.3251 -3386.1836 3386.1836 + 2440 5.9136162e-06 -2213.3275 -2213.3275 -3384.7727 3384.7727 + 2450 1.5067668e-05 -2213.3339 -2213.3339 -3384.0218 3384.0218 + 2460 5.170719e-07 -2213.337 -2213.337 -3383.1647 3383.1647 + 2470 1.1807098e-07 -2213.3371 -2213.3371 -3383.0262 3383.0262 + 2480 2.6677626e-07 -2213.3372 -2213.3372 -3383.1645 3383.1645 + 2490 2.9311492e-08 -2213.3373 -2213.3373 -3383.3213 3383.3213 + 2500 5.4207478e-09 -2213.3373 -2213.3373 -3383.335 3383.335 + 2510 4.0544455e-08 -2213.3374 -2213.3374 -3383.3492 3383.3492 + 2520 5.2703754e-08 -2213.3374 -2213.3374 -3383.4271 3383.4271 + 2521 5.4987389e-08 -2213.3374 -2213.3374 -3383.4127 3383.4127 +Loop time of 0.167444 on 1 procs for 171 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.32170147 -2213.33738465 -2213.33738701 + Force two-norm initial, final = 0.32681 0.00355563 + Force max component initial, final = 0.0748899 0.000325977 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 171 171 + +Pair time (%) = 0.151167 (90.2791) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00141239 (0.843501) +Outpt time (%) = 0.00112247 (0.670358) +Other time (%) = 0.0137422 (8.20705) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2521 0 -2213.3374 -2213.3374 -3383.4127 3383.4127 + 2522 8.8544268e-17 -2213.3374 -2213.3374 -3383.4127 3383.4127 +Loop time of 0.0020771 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738701 -2213.33738701 -2213.33738701 + Force two-norm initial, final = 0.00355563 0.00355563 + Force max component initial, final = 0.000325977 0.000325977 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00184798 (88.9692) +Neigh time (%) = 0 (0) +Comm time (%) = 1.5974e-05 (0.769054) +Outpt time (%) = 0 (0) +Other time (%) = 0.000213146 (10.2617) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2300 0 -2213.317 -2213.317 -3387.4416 3387.4416 + 2310 1.3416778e-10 -2213.317 -2213.317 -3387.4416 3387.4416 + 2320 1.4710093e-09 -2213.317 -2213.317 -3387.4415 3387.4415 + 2330 7.1811625e-09 -2213.317 -2213.317 -3387.4412 3387.4412 + 2340 3.855799e-08 -2213.317 -2213.317 -3387.4395 3387.4395 + 2350 1.5098451e-07 -2213.3171 -2213.3171 -3387.4332 3387.4332 + 2360 7.0258459e-07 -2213.3174 -2213.3174 -3387.3997 3387.3997 + 2370 2.3262578e-06 -2213.3184 -2213.3184 -3387.2617 3387.2617 + 2380 5.4721393e-06 -2213.3207 -2213.3207 -3386.3687 3386.3687 + 2390 5.3851266e-06 -2213.3229 -2213.3229 -3385.0727 3385.0727 + 2400 1.4938753e-05 -2213.3305 -2213.3305 -3385.2021 3385.2021 + 2410 1.529108e-06 -2213.3351 -2213.3351 -3382.9092 3382.9092 + 2420 2.6731214e-07 -2213.3353 -2213.3353 -3383.4275 3383.4275 + 2430 9.3378266e-07 -2213.3357 -2213.3357 -3383.9308 3383.9308 + 2440 7.1509385e-09 -2213.3368 -2213.3368 -3383.7202 3383.7202 + 2450 5.7182224e-07 -2213.3371 -2213.3371 -3383.6995 3383.6995 + 2460 5.842727e-09 -2213.3371 -2213.3371 -3383.5506 3383.5506 + 2470 7.8252829e-08 -2213.3372 -2213.3372 -3383.554 3383.554 + 2480 3.1249013e-07 -2213.3373 -2213.3373 -3383.4678 3383.4678 + 2486 2.0804974e-09 -2213.3374 -2213.3374 -3383.3817 3383.3817 +Loop time of 0.183218 on 1 procs for 186 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.31698797 -2213.33737227 -2213.33737279 + Force two-norm initial, final = 0.39413 0.00721557 + Force max component initial, final = 0.041311 0.000601206 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 186 186 + +Pair time (%) = 0.167056 (91.1787) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00152612 (0.832952) +Outpt time (%) = 0.00121427 (0.662744) +Other time (%) = 0.0134218 (7.32558) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2486 0 -2213.3374 -2213.3374 -3383.3817 3383.3817 + 2487 3.6464283e-16 -2213.3374 -2213.3374 -3383.3817 3383.3817 +Loop time of 0.00212598 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737279 -2213.33737279 -2213.33737279 + Force two-norm initial, final = 0.00721557 0.00721557 + Force max component initial, final = 0.000601206 0.000601206 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00191689 (90.1649) +Neigh time (%) = 0 (0) +Comm time (%) = 1.57356e-05 (0.740159) +Outpt time (%) = 0 (0) +Other time (%) = 0.000193357 (9.09499) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2350 0 -2213.3187 -2213.3187 -3389.1399 3389.1399 + 2360 1.0338777e-10 -2213.3187 -2213.3187 -3389.1399 3389.1399 + 2370 1.1335668e-09 -2213.3187 -2213.3187 -3389.1397 3389.1397 + 2380 5.5344818e-09 -2213.3187 -2213.3187 -3389.1387 3389.1387 + 2390 2.973488e-08 -2213.3187 -2213.3187 -3389.1332 3389.1332 + 2400 1.1671239e-07 -2213.3188 -2213.3188 -3389.1133 3389.1133 + 2410 5.4955688e-07 -2213.319 -2213.319 -3389.0117 3389.0117 + 2420 1.9055207e-06 -2213.3199 -2213.3199 -3388.652 3388.652 + 2430 6.0451627e-06 -2213.3225 -2213.3225 -3386.977 3386.977 + 2440 1.1023526e-05 -2213.3269 -2213.3269 -3384.9647 3384.9647 + 2450 1.8866619e-05 -2213.3351 -2213.3351 -3383.8474 3383.8474 + 2460 7.7978065e-07 -2213.3362 -2213.3362 -3383.4672 3383.4672 + 2470 2.1560461e-07 -2213.3365 -2213.3365 -3382.9423 3382.9423 + 2480 7.3774023e-07 -2213.3369 -2213.3369 -3382.9327 3382.9327 + 2490 1.0238952e-08 -2213.3374 -2213.3374 -3383.5334 3383.5334 + 2500 7.9121808e-09 -2213.3374 -2213.3374 -3383.5102 3383.5102 + 2508 2.61307e-08 -2213.3374 -2213.3374 -3383.4485 3383.4485 +Loop time of 0.154269 on 1 procs for 158 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.31870585 -2213.33737742 -2213.33737958 + Force two-norm initial, final = 0.345979 0.00600779 + Force max component initial, final = 0.0441688 0.000621229 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 158 158 + +Pair time (%) = 0.139204 (90.2346) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0012908 (0.836719) +Outpt time (%) = 0.000980139 (0.635344) +Other time (%) = 0.012794 (8.29332) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2508 0 -2213.3374 -2213.3374 -3383.4485 3383.4485 + 2509 2.5278756e-16 -2213.3374 -2213.3374 -3383.4485 3383.4485 +Loop time of 0.00208092 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737958 -2213.33737958 -2213.33737958 + Force two-norm initial, final = 0.00600779 0.00600779 + Force max component initial, final = 0.000621229 0.000621229 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00184989 (88.8978) +Neigh time (%) = 0 (0) +Comm time (%) = 1.5974e-05 (0.767644) +Outpt time (%) = 0 (0) +Other time (%) = 0.000215054 (10.3346) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2400 0 -2213.3173 -2213.3173 -3388.0169 3388.0169 + 2410 8.0856983e-11 -2213.3173 -2213.3173 -3388.0169 3388.0169 + 2420 8.8653961e-10 -2213.3173 -2213.3173 -3388.0168 3388.0168 + 2430 4.3285402e-09 -2213.3173 -2213.3173 -3388.0164 3388.0164 + 2440 2.3259392e-08 -2213.3173 -2213.3173 -3388.0144 3388.0144 + 2450 9.135407e-08 -2213.3173 -2213.3173 -3388.0071 3388.0071 + 2460 4.3140809e-07 -2213.3176 -2213.3176 -3387.9692 3387.9692 + 2470 1.5125921e-06 -2213.3182 -2213.3182 -3387.8248 3387.8248 + 2480 4.9717422e-06 -2213.3204 -2213.3204 -3386.9725 3386.9725 + 2490 9.2052465e-06 -2213.3242 -2213.3242 -3384.9188 3384.9188 + 2500 2.0386783e-05 -2213.3332 -2213.3332 -3384.4347 3384.4347 + 2510 6.9307453e-07 -2213.3366 -2213.3366 -3384.0742 3384.0742 + 2520 1.8287983e-07 -2213.3368 -2213.3368 -3383.1009 3383.1009 + 2530 4.4748412e-07 -2213.3371 -2213.3371 -3382.8812 3382.8812 + 2540 3.784417e-08 -2213.3373 -2213.3373 -3383.3334 3383.3334 + 2550 1.3266818e-08 -2213.3373 -2213.3373 -3383.2675 3383.2675 + 2560 8.4333552e-08 -2213.3373 -2213.3373 -3383.2912 3383.2912 + 2564 9.3054571e-08 -2213.3374 -2213.3374 -3383.358 3383.358 +Loop time of 0.160636 on 1 procs for 164 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.31729212 -2213.33736439 -2213.33736977 + Force two-norm initial, final = 0.305967 0.00678066 + Force max component initial, final = 0.0386335 0.000641058 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 164 164 + +Pair time (%) = 0.145033 (90.2864) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00134945 (0.840065) +Outpt time (%) = 0.00105786 (0.658546) +Other time (%) = 0.0131962 (8.21498) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2564 0 -2213.3374 -2213.3374 -3383.358 3383.358 + 2565 3.2201013e-16 -2213.3374 -2213.3374 -3383.358 3383.358 +Loop time of 0.00207496 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33736977 -2213.33736977 -2213.33736977 + Force two-norm initial, final = 0.00678066 0.00678066 + Force max component initial, final = 0.000641058 0.000641058 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00184798 (89.0612) +Neigh time (%) = 0 (0) +Comm time (%) = 1.69277e-05 (0.815811) +Outpt time (%) = 0 (0) +Other time (%) = 0.000210047 (10.1229) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2350 0 -2213.3226 -2213.3226 -3382.5774 3382.5774 + 2360 1.1127017e-10 -2213.3226 -2213.3226 -3382.5774 3382.5774 + 2370 1.2199624e-09 -2213.3226 -2213.3226 -3382.5776 3382.5776 + 2380 5.9556255e-09 -2213.3226 -2213.3226 -3382.5784 3382.5784 + 2390 3.1978542e-08 -2213.3226 -2213.3226 -3382.5827 3382.5827 + 2400 1.2522933e-07 -2213.3226 -2213.3226 -3382.5984 3382.5984 + 2410 5.8304088e-07 -2213.3229 -2213.3229 -3382.6765 3382.6765 + 2420 1.9337547e-06 -2213.3238 -2213.3238 -3382.9283 3382.9283 + 2430 4.8242876e-06 -2213.3258 -2213.3258 -3383.8162 3383.8162 + 2440 7.7516637e-06 -2213.3287 -2213.3287 -3384.7569 3384.7569 + 2450 1.1427322e-05 -2213.3344 -2213.3344 -3383.9559 3383.9559 + 2460 2.6520877e-08 -2213.3352 -2213.3352 -3383.41 3383.41 + 2470 5.3679194e-07 -2213.3355 -2213.3355 -3383.5605 3383.5605 + 2480 1.7254484e-06 -2213.3362 -2213.3362 -3383.532 3383.532 + 2490 4.4344709e-09 -2213.3365 -2213.3365 -3383.5163 3383.5163 + 2500 1.9076895e-07 -2213.3366 -2213.3366 -3383.5228 3383.5228 + 2510 9.9908914e-07 -2213.3371 -2213.3371 -3383.4422 3383.4422 + 2520 8.723287e-09 -2213.3374 -2213.3374 -3383.4229 3383.4229 + 2522 2.3927902e-08 -2213.3374 -2213.3374 -3383.4007 3383.4007 +Loop time of 0.166645 on 1 procs for 172 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.3225722 -2213.33736419 -2213.33736597 + Force two-norm initial, final = 0.358926 0.00896467 + Force max component initial, final = 0.03174 0.000840204 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 172 172 + +Pair time (%) = 0.150999 (90.6112) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00137758 (0.826657) +Outpt time (%) = 0.0011332 (0.68001) +Other time (%) = 0.0131352 (7.88214) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2522 0 -2213.3374 -2213.3374 -3383.4007 3383.4007 + 2523 5.6025163e-16 -2213.3374 -2213.3374 -3383.4007 3383.4007 +Loop time of 0.00207901 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33736597 -2213.33736597 -2213.33736597 + Force two-norm initial, final = 0.00894393 0.00894393 + Force max component initial, final = 0.000902005 0.000902005 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185275 (89.117) +Neigh time (%) = 0 (0) +Comm time (%) = 1.57356e-05 (0.756881) +Outpt time (%) = 0 (0) +Other time (%) = 0.000210524 (10.1261) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2400 0 -2213.3232 -2213.3232 -3385.5243 3385.5243 + 2410 1.0051426e-10 -2213.3232 -2213.3232 -3385.5243 3385.5243 + 2420 1.1020271e-09 -2213.3232 -2213.3232 -3385.5242 3385.5242 + 2430 5.3797152e-09 -2213.3232 -2213.3232 -3385.5236 3385.5236 + 2440 2.8881108e-08 -2213.3232 -2213.3232 -3385.5206 3385.5206 + 2450 1.1302619e-07 -2213.3233 -2213.3233 -3385.5097 3385.5097 + 2460 5.2446001e-07 -2213.3235 -2213.3235 -3385.4535 3385.4535 + 2470 1.7171653e-06 -2213.3243 -2213.3243 -3385.252 3385.252 + 2480 3.8387435e-06 -2213.3259 -2213.3259 -3384.3869 3384.3869 + 2490 5.0720307e-06 -2213.3279 -2213.3279 -3384.5887 3384.5887 + 2500 1.0908565e-05 -2213.3329 -2213.3329 -3383.6054 3383.6054 + 2510 1.7485876e-06 -2213.3363 -2213.3363 -3383.3604 3383.3604 + 2520 3.6891483e-07 -2213.3365 -2213.3365 -3383.3704 3383.3704 + 2530 1.1033838e-06 -2213.3368 -2213.3368 -3383.3698 3383.3698 + 2540 7.1458935e-08 -2213.3371 -2213.3371 -3383.3976 3383.3976 + 2550 1.8216164e-08 -2213.3372 -2213.3372 -3383.4386 3383.4386 + 2560 1.4999024e-07 -2213.3372 -2213.3372 -3383.4036 3383.4036 + 2570 2.4383164e-07 -2213.3374 -2213.3374 -3383.4545 3383.4545 + 2571 2.4623376e-07 -2213.3374 -2213.3374 -3383.4303 3383.4303 +Loop time of 0.166089 on 1 procs for 171 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.3232189 -2213.33736524 -2213.33737761 + Force two-norm initial, final = 0.341138 0.00590665 + Force max component initial, final = 0.0310609 0.000757752 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 171 171 + +Pair time (%) = 0.150694 (90.7311) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00138664 (0.834879) +Outpt time (%) = 0.00113297 (0.682143) +Other time (%) = 0.0128751 (7.75191) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2571 0 -2213.3374 -2213.3374 -3383.4303 3383.4303 + 2572 2.4434808e-16 -2213.3374 -2213.3374 -3383.4303 3383.4303 +Loop time of 0.00206184 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737761 -2213.33737761 -2213.33737761 + Force two-norm initial, final = 0.00590665 0.00590665 + Force max component initial, final = 0.000757752 0.000757752 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00184774 (89.6161) +Neigh time (%) = 0 (0) +Comm time (%) = 1.5974e-05 (0.774746) +Outpt time (%) = 0 (0) +Other time (%) = 0.000198126 (9.60916) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2450 0 -2213.3302 -2213.3302 -3385.3074 3385.3074 + 2460 8.391659e-11 -2213.3302 -2213.3302 -3385.3074 3385.3074 + 2470 9.2005339e-10 -2213.3302 -2213.3302 -3385.3071 3385.3071 + 2480 4.4914375e-09 -2213.3302 -2213.3302 -3385.3058 3385.3058 + 2490 2.4113454e-08 -2213.3302 -2213.3302 -3385.2989 3385.2989 + 2500 9.4394133e-08 -2213.3302 -2213.3302 -3385.2736 3385.2736 + 2510 4.3839981e-07 -2213.3304 -2213.3304 -3385.1458 3385.1458 + 2520 1.444251e-06 -2213.3311 -2213.3311 -3384.7107 3384.7107 + 2530 3.1980154e-06 -2213.3323 -2213.3323 -3383.1282 3383.1282 + 2540 3.4894466e-06 -2213.3336 -2213.3336 -3384.1752 3384.1752 + 2550 4.9143133e-06 -2213.3359 -2213.3359 -3382.5693 3382.5693 + 2560 1.0102387e-08 -2213.3366 -2213.3366 -3382.9187 3382.9187 + 2570 2.0745326e-07 -2213.3367 -2213.3367 -3383.5533 3383.5533 + 2580 5.3143643e-07 -2213.337 -2213.337 -3383.246 3383.246 + 2590 7.6188684e-08 -2213.3373 -2213.3373 -3383.3837 3383.3837 + 2600 2.5139254e-08 -2213.3373 -2213.3373 -3383.3894 3383.3894 + 2610 1.1209316e-07 -2213.3373 -2213.3373 -3383.4279 3383.4279 + 2620 8.5347701e-10 -2213.3373 -2213.3373 -3383.4172 3383.4172 + 2630 9.5006424e-09 -2213.3374 -2213.3374 -3383.3811 3383.3811 + 2633 1.6641542e-08 -2213.3374 -2213.3374 -3383.3921 3383.3921 +Loop time of 0.180108 on 1 procs for 183 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33017571 -2213.33735673 -2213.33735833 + Force two-norm initial, final = 0.311702 0.0060886 + Force max component initial, final = 0.0264202 0.000360479 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 183 183 + +Pair time (%) = 0.162373 (90.1533) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00147152 (0.81702) +Outpt time (%) = 0.00119042 (0.66095) +Other time (%) = 0.0150728 (8.36877) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2633 0 -2213.3374 -2213.3374 -3383.3921 3383.3921 + 2634 2.596337e-16 -2213.3374 -2213.3374 -3383.3921 3383.3921 +Loop time of 0.0020771 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33735833 -2213.33735833 -2213.33735833 + Force two-norm initial, final = 0.0060886 0.0060886 + Force max component initial, final = 0.000360479 0.000360479 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185108 (89.1185) +Neigh time (%) = 0 (0) +Comm time (%) = 1.38283e-05 (0.665748) +Outpt time (%) = 0 (0) +Other time (%) = 0.000212193 (10.2158) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2400 0 -2212.7714 -2212.7714 -3607.3473 3607.3473 + 2410 9.6033204e-10 -2212.7714 -2212.7714 -3607.3471 3607.3471 + 2420 1.0529106e-08 -2212.7714 -2212.7714 -3607.3446 3607.3446 + 2430 5.1402508e-08 -2212.7714 -2212.7714 -3607.3338 3607.3338 + 2440 2.7604252e-07 -2212.7716 -2212.7716 -3607.2746 3607.2746 + 2450 1.0816009e-06 -2212.7721 -2212.7721 -3607.0584 3607.0584 + 2460 5.0483776e-06 -2212.7745 -2212.7745 -3605.9528 3605.9528 + 2470 1.6883933e-05 -2212.7818 -2212.7818 -3601.9979 3601.9979 + 2480 3.9866398e-05 -2212.7982 -2212.7982 -3582.8234 3582.8234 + 2490 3.1307387e-05 -2212.8083 -2212.8083 -3562.8257 3562.8257 + 2500 2.9524293e-05 -2212.8182 -2212.8182 -3539.3306 3539.3306 + 2510 1.2046174e-05 -2212.8165 -2212.8165 -3523.6558 3523.6558 + 2520 3.2857755e-06 -2212.8267 -2212.8267 -3533.2571 3533.2571 + 2530 1.7792116e-07 -2212.8268 -2212.8268 -3532.6418 3532.6418 + 2540 8.8877984e-07 -2212.827 -2212.827 -3534.9921 3534.9921 + 2550 5.0147601e-09 -2212.8272 -2212.8272 -3537.9791 3537.9791 + 2560 5.6656388e-08 -2212.8272 -2212.8272 -3538.3216 3538.3216 + 2569 9.167328e-09 -2212.8273 -2212.8273 -3538.6072 3538.6072 +Loop time of 0.168044 on 1 procs for 169 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.77140124 -2212.82725186 -2212.82725293 + Force two-norm initial, final = 1.05445 0.00945437 + Force max component initial, final = 0.227922 0.00112315 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 169 169 + +Pair time (%) = 0.15356 (91.3809) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0013597 (0.809134) +Outpt time (%) = 0.00104165 (0.619868) +Other time (%) = 0.0120826 (7.19012) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14246 ave 14246 max 14246 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14246 +Ave neighs/atom = 27.8787 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2569 0 -2212.8273 -2212.8273 -3538.6072 3538.6072 + 2570 6.7870964e-16 -2212.8273 -2212.8273 -3538.6072 3538.6072 +Loop time of 0.00228095 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.82725293 -2212.82725293 -2212.82725293 + Force two-norm initial, final = 0.00984417 0.00984417 + Force max component initial, final = 0.00166573 0.00166573 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.0020659 (90.5718) +Neigh time (%) = 0 (0) +Comm time (%) = 1.5974e-05 (0.700324) +Outpt time (%) = 0 (0) +Other time (%) = 0.00019908 (8.72792) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14250 ave 14250 max 14250 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14250 +Ave neighs/atom = 27.8865 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2450 0 -2213.3114 -2213.3114 -3378.6913 3378.6913 + 2460 1.5315418e-10 -2213.3114 -2213.3114 -3378.6914 3378.6914 + 2470 1.6792017e-09 -2213.3114 -2213.3114 -3378.6927 3378.6927 + 2480 8.1981529e-09 -2213.3114 -2213.3114 -3378.6981 3378.6981 + 2490 4.4036165e-08 -2213.3114 -2213.3114 -3378.7279 3378.7279 + 2500 1.7271428e-07 -2213.3115 -2213.3115 -3378.8363 3378.8363 + 2510 8.0991296e-07 -2213.3119 -2213.3119 -3379.3776 3379.3776 + 2520 2.7699878e-06 -2213.3131 -2213.3131 -3381.1433 3381.1433 + 2530 8.0586606e-06 -2213.3164 -2213.3164 -3386.9099 3386.9099 + 2540 1.2214245e-05 -2213.3213 -2213.3213 -3385.0601 3385.0601 + 2550 1.9717208e-05 -2213.3304 -2213.3304 -3384.2799 3384.2799 + 2560 2.1551443e-06 -2213.3351 -2213.3351 -3383.3684 3383.3684 + 2570 5.8953831e-07 -2213.3354 -2213.3354 -3383.1394 3383.1394 + 2580 2.0931361e-06 -2213.3362 -2213.3362 -3383.1344 3383.1344 + 2590 1.1480022e-08 -2213.3372 -2213.3372 -3383.1303 3383.1303 + 2600 2.2102748e-08 -2213.3372 -2213.3372 -3383.6604 3383.6604 + 2610 1.1700084e-07 -2213.3373 -2213.3373 -3383.628 3383.628 + 2620 1.0027893e-08 -2213.3373 -2213.3373 -3383.4232 3383.4232 +Loop time of 0.165882 on 1 procs for 170 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.31138771 -2213.33734361 -2213.33734462 + Force two-norm initial, final = 0.421095 0.00832061 + Force max component initial, final = 0.0387123 0.000767029 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 170 170 + +Pair time (%) = 0.14991 (90.3715) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00137663 (0.829885) +Outpt time (%) = 0.00105238 (0.634415) +Other time (%) = 0.0135429 (8.16418) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2620 0 -2213.3373 -2213.3373 -3383.4232 3383.4232 + 2621 4.8488257e-16 -2213.3373 -2213.3373 -3383.4232 3383.4232 +Loop time of 0.00206494 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33734462 -2213.33734462 -2213.33734462 + Force two-norm initial, final = 0.00832061 0.00832061 + Force max component initial, final = 0.000767029 0.000767029 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00184703 (89.4469) +Neigh time (%) = 0 (0) +Comm time (%) = 1.38283e-05 (0.669669) +Outpt time (%) = 0 (0) +Other time (%) = 0.000204086 (9.88339) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2500 0 -2213.3254 -2213.3254 -3382.3818 3382.3818 + 2510 8.9979616e-11 -2213.3254 -2213.3254 -3382.3819 3382.3819 + 2520 9.8656004e-10 -2213.3254 -2213.3254 -3382.3822 3382.3822 + 2530 4.8167967e-09 -2213.3254 -2213.3254 -3382.3836 3382.3836 + 2540 2.5880942e-08 -2213.3254 -2213.3254 -3382.3916 3382.3916 + 2550 1.0160709e-07 -2213.3255 -2213.3255 -3382.4206 3382.4206 + 2560 4.7908849e-07 -2213.3257 -2213.3257 -3382.5647 3382.5647 + 2570 1.6673366e-06 -2213.3264 -2213.3264 -3383.0276 3383.0276 + 2580 5.4290057e-06 -2213.3288 -2213.3288 -3384.4598 3384.4598 + 2590 8.878804e-06 -2213.3321 -2213.3321 -3383.429 3383.429 + 2600 9.2484761e-06 -2213.3356 -2213.3356 -3383.6085 3383.6085 + 2610 8.3438884e-07 -2213.3363 -2213.3363 -3384.4902 3384.4902 + 2620 4.6729308e-07 -2213.3368 -2213.3368 -3383.5701 3383.5701 + 2630 9.9807834e-08 -2213.3368 -2213.3368 -3383.416 3383.416 + 2640 5.1110853e-07 -2213.3371 -2213.3371 -3383.6917 3383.6917 + 2650 2.1988681e-08 -2213.3373 -2213.3373 -3383.3593 3383.3593 + 2660 2.0854841e-09 -2213.3373 -2213.3373 -3383.4272 3383.4272 + 2670 2.6463545e-08 -2213.3373 -2213.3373 -3383.3882 3383.3882 + 2675 6.2122013e-08 -2213.3374 -2213.3374 -3383.384 3383.384 +Loop time of 0.173265 on 1 procs for 175 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.32539585 -2213.33735552 -2213.33736313 + Force two-norm initial, final = 0.322766 0.00607314 + Force max component initial, final = 0.0460949 0.000434021 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 175 175 + +Pair time (%) = 0.157166 (90.7086) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00140738 (0.812273) +Outpt time (%) = 0.00113249 (0.653616) +Other time (%) = 0.0135589 (7.82551) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2675 0 -2213.3374 -2213.3374 -3383.384 3383.384 + 2676 2.5831658e-16 -2213.3374 -2213.3374 -3383.384 3383.384 +Loop time of 0.0020659 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33736313 -2213.33736313 -2213.33736313 + Force two-norm initial, final = 0.00607314 0.00607314 + Force max component initial, final = 0.000434021 0.000434021 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185108 (89.6018) +Neigh time (%) = 0 (0) +Comm time (%) = 1.5974e-05 (0.773226) +Outpt time (%) = 0 (0) +Other time (%) = 0.000198841 (9.62493) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2550 0 -2213.3069 -2213.3069 -3386.202 3386.202 + 2560 1.0848126e-10 -2213.3069 -2213.3069 -3386.202 3386.202 + 2570 1.1894219e-09 -2213.3069 -2213.3069 -3386.2021 3386.2021 + 2580 5.8073888e-09 -2213.3069 -2213.3069 -3386.2024 3386.2024 + 2590 3.120691e-08 -2213.3069 -2213.3069 -3386.2044 3386.2044 + 2600 1.2257737e-07 -2213.3069 -2213.3069 -3386.2113 3386.2113 + 2610 5.792029e-07 -2213.3072 -2213.3072 -3386.2454 3386.2454 + 2620 2.0352721e-06 -2213.3081 -2213.3081 -3386.3471 3386.3471 + 2630 6.9246507e-06 -2213.3112 -2213.3112 -3386.55 3386.55 + 2640 1.2818022e-05 -2213.3164 -2213.3164 -3385.8915 3385.8915 + 2650 2.6729904e-05 -2213.3279 -2213.3279 -3384.5745 3384.5745 + 2660 1.3721608e-06 -2213.336 -2213.336 -3383.6439 3383.6439 + 2670 4.6926268e-07 -2213.3365 -2213.3365 -3383.2109 3383.2109 + 2680 1.0347359e-06 -2213.3371 -2213.3371 -3383.268 3383.268 + 2690 7.7037928e-08 -2213.3373 -2213.3373 -3383.4386 3383.4386 + 2700 1.1661678e-08 -2213.3373 -2213.3373 -3383.4125 3383.4125 + 2708 4.1267952e-08 -2213.3373 -2213.3373 -3383.3882 3383.3882 +Loop time of 0.154695 on 1 procs for 158 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.30686778 -2213.33733695 -2213.33734057 + Force two-norm initial, final = 0.354399 0.00766246 + Force max component initial, final = 0.0722106 0.000598544 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 158 158 + +Pair time (%) = 0.140922 (91.0965) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00128055 (0.827789) +Outpt time (%) = 0.000995636 (0.643613) +Other time (%) = 0.011497 (7.43207) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2708 0 -2213.3373 -2213.3373 -3383.3882 3383.3882 + 2709 4.1120947e-16 -2213.3373 -2213.3373 -3383.3882 3383.3882 +Loop time of 0.00211215 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33734057 -2213.33734057 -2213.33734057 + Force two-norm initial, final = 0.00766246 0.00766246 + Force max component initial, final = 0.000598544 0.000598544 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.0019002 (89.965) +Neigh time (%) = 0 (0) +Comm time (%) = 1.57356e-05 (0.745005) +Outpt time (%) = 0 (0) +Other time (%) = 0.000196218 (9.28999) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2600 0 -2213.3201 -2213.3201 -3380.661 3380.661 + 2610 1.7031787e-10 -2213.3201 -2213.3201 -3380.6611 3380.6611 + 2620 1.8673884e-09 -2213.3201 -2213.3201 -3380.6619 3380.6619 + 2630 9.1169136e-09 -2213.3201 -2213.3201 -3380.6654 3380.6654 + 2640 4.897212e-08 -2213.3202 -2213.3202 -3380.6848 3380.6848 + 2650 1.9206926e-07 -2213.3202 -2213.3202 -3380.7554 3380.7554 + 2660 9.0089806e-07 -2213.3207 -2213.3207 -3381.1068 3381.1068 + 2670 3.0766375e-06 -2213.322 -2213.322 -3382.2391 3382.2391 + 2680 8.9324697e-06 -2213.3258 -2213.3258 -3385.7338 3385.7338 + 2690 1.1210248e-05 -2213.3298 -2213.3298 -3383.1501 3383.1501 + 2700 1.1878648e-05 -2213.3347 -2213.3347 -3384.3032 3384.3032 + 2710 1.9543324e-06 -2213.3355 -2213.3355 -3387.0689 3387.0689 + 2720 7.6620131e-07 -2213.3372 -2213.3372 -3382.9503 3382.9503 + 2730 5.3051478e-08 -2213.3372 -2213.3372 -3383.7861 3383.7861 + 2740 1.4935646e-07 -2213.3373 -2213.3373 -3383.1533 3383.1533 + 2750 1.8195687e-09 -2213.3374 -2213.3374 -3383.3603 3383.3603 + 2760 7.0992165e-10 -2213.3374 -2213.3374 -3383.4263 3383.4263 + 2764 2.3408828e-09 -2213.3374 -2213.3374 -3383.4172 3383.4172 +Loop time of 0.159871 on 1 procs for 164 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.32012937 -2213.33737598 -2213.33737622 + Force two-norm initial, final = 0.444064 0.0060289 + Force max component initial, final = 0.0755134 0.000626694 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 164 164 + +Pair time (%) = 0.144372 (90.3054) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00131822 (0.824549) +Outpt time (%) = 0.0010488 (0.656031) +Other time (%) = 0.0131319 (8.21403) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2764 0 -2213.3374 -2213.3374 -3383.4172 3383.4172 + 2765 2.5456741e-16 -2213.3374 -2213.3374 -3383.4172 3383.4172 +Loop time of 0.00206208 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737622 -2213.33737622 -2213.33737622 + Force two-norm initial, final = 0.0060289 0.0060289 + Force max component initial, final = 0.000626694 0.000626694 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00184917 (89.6751) +Neigh time (%) = 0 (0) +Comm time (%) = 1.4782e-05 (0.716846) +Outpt time (%) = 0 (0) +Other time (%) = 0.000198126 (9.60805) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2500 0 -2213.2701 -2213.2701 -3383.5935 3383.5935 + 2510 2.3032266e-10 -2213.2701 -2213.2701 -3383.5936 3383.5936 + 2520 2.5252892e-09 -2213.2701 -2213.2701 -3383.5947 3383.5947 + 2530 1.2328926e-08 -2213.2701 -2213.2701 -3383.5997 3383.5997 + 2540 6.6225909e-08 -2213.2701 -2213.2701 -3383.6271 3383.6271 + 2550 2.5975423e-07 -2213.2702 -2213.2702 -3383.7263 3383.7263 + 2560 1.2185776e-06 -2213.2708 -2213.2708 -3384.2207 3384.2207 + 2570 4.1726366e-06 -2213.2726 -2213.2726 -3385.8141 3385.8141 + 2580 1.2561366e-05 -2213.2779 -2213.2779 -3390.7486 3390.7486 + 2590 2.4964634e-05 -2213.2881 -2213.2881 -3388.5951 3388.5951 + 2600 6.6154018e-05 -2213.3186 -2213.3186 -3384.5965 3384.5965 + 2610 2.6185741e-06 -2213.3347 -2213.3347 -3379.2628 3379.2628 + 2620 1.4005486e-06 -2213.3368 -2213.3368 -3383.3517 3383.3517 + 2630 9.6983368e-08 -2213.3369 -2213.3369 -3382.9381 3382.9381 + 2640 6.0639304e-07 -2213.3371 -2213.3371 -3383.1406 3383.1406 + 2650 8.1201433e-07 -2213.3373 -2213.3373 -3383.5552 3383.5552 + 2660 2.3855167e-09 -2213.3373 -2213.3373 -3383.602 3383.602 + 2670 2.6579668e-08 -2213.3373 -2213.3373 -3383.4836 3383.4836 + 2672 3.632196e-08 -2213.3373 -2213.3373 -3383.481 3383.481 +Loop time of 0.168499 on 1 procs for 172 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.27005649 -2213.33733712 -2213.33734005 + Force two-norm initial, final = 0.516397 0.00970077 + Force max component initial, final = 0.0654447 0.000833441 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 172 172 + +Pair time (%) = 0.152679 (90.6115) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00141287 (0.838503) +Outpt time (%) = 0.00112224 (0.66602) +Other time (%) = 0.0132844 (7.88399) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2672 0 -2213.3373 -2213.3373 -3383.481 3383.481 + 2680 4.8398631e-14 -2213.3373 -2213.3373 -3383.481 3383.481 + 2690 6.1086077e-13 -2213.3373 -2213.3373 -3383.481 3383.481 + 2700 3.3937263e-12 -2213.3373 -2213.3373 -3383.481 3383.481 + 2710 1.7538502e-11 -2213.3373 -2213.3373 -3383.4811 3383.4811 + 2713 2.9261426e-11 -2213.3373 -2213.3373 -3383.4811 3383.4811 +Loop time of 0.040801 on 1 procs for 41 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33734005 -2213.33734006 -2213.33734007 + Force two-norm initial, final = 0.0100035 0.00999939 + Force max component initial, final = 0.000782275 0.000782053 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 41 41 + +Pair time (%) = 0.0367696 (90.1193) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000338554 (0.829769) +Outpt time (%) = 0.000263929 (0.646869) +Other time (%) = 0.00342894 (8.40404) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2550 0 -2213.2772 -2213.2772 -3385.068 3385.068 + 2560 1.4433772e-10 -2213.2772 -2213.2772 -3385.0681 3385.0681 + 2570 1.5824992e-09 -2213.2772 -2213.2772 -3385.0691 3385.0691 + 2580 7.7250898e-09 -2213.2772 -2213.2772 -3385.0734 3385.0734 + 2590 4.1469632e-08 -2213.2772 -2213.2772 -3385.0971 3385.0971 + 2600 1.6223048e-07 -2213.2773 -2213.2773 -3385.1834 3385.1834 + 2610 7.5152481e-07 -2213.2776 -2213.2776 -3385.6135 3385.6135 + 2620 2.4252756e-06 -2213.2787 -2213.2787 -3387.0034 3387.0034 + 2630 4.5309501e-06 -2213.2809 -2213.2809 -3391.1395 3391.1395 + 2640 7.5839004e-06 -2213.2849 -2213.2849 -3388.1998 3388.1998 + 2650 6.4475077e-05 -2213.3141 -2213.3141 -3387.0834 3387.0834 + 2660 1.0537409e-06 -2213.3363 -2213.3363 -3382.6153 3382.6153 + 2670 4.4846549e-07 -2213.3371 -2213.3371 -3383.1518 3383.1518 + 2680 2.1772729e-08 -2213.3372 -2213.3372 -3383.1579 3383.1579 + 2690 1.3546435e-07 -2213.3372 -2213.3372 -3383.1787 3383.1787 + 2700 1.9679481e-07 -2213.3374 -2213.3374 -3383.3549 3383.3549 + 2708 1.4976808e-10 -2213.3374 -2213.3374 -3383.454 3383.454 +Loop time of 0.157561 on 1 procs for 158 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.27716637 -2213.33736671 -2213.33736676 + Force two-norm initial, final = 0.408795 0.00707064 + Force max component initial, final = 0.0489632 0.000765822 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 158 158 + +Pair time (%) = 0.141021 (89.5023) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00129128 (0.819539) +Outpt time (%) = 0.00102425 (0.650063) +Other time (%) = 0.0142248 (9.0281) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2708 0 -2213.3374 -2213.3374 -3383.454 3383.454 + 2709 3.5014166e-16 -2213.3374 -2213.3374 -3383.454 3383.454 +Loop time of 0.00212193 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33736676 -2213.33736676 -2213.33736676 + Force two-norm initial, final = 0.00707064 0.00707064 + Force max component initial, final = 0.000765822 0.000765822 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00191307 (90.1573) +Neigh time (%) = 0 (0) +Comm time (%) = 1.71661e-05 (0.808989) +Outpt time (%) = 0 (0) +Other time (%) = 0.000191689 (9.03371) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2600 0 -2213.2775 -2213.2775 -3385.1926 3385.1926 + 2610 1.6792914e-10 -2213.2775 -2213.2775 -3385.1927 3385.1927 + 2620 1.8411479e-09 -2213.2775 -2213.2775 -3385.1937 3385.1937 + 2630 8.9876197e-09 -2213.2775 -2213.2775 -3385.1979 3385.1979 + 2640 4.8244409e-08 -2213.2775 -2213.2775 -3385.2209 3385.2209 + 2650 1.8869997e-07 -2213.2776 -2213.2776 -3385.3045 3385.3045 + 2660 8.7327538e-07 -2213.278 -2213.278 -3385.7209 3385.7209 + 2670 2.8109129e-06 -2213.2792 -2213.2792 -3387.0628 3387.0628 + 2680 5.037116e-06 -2213.2817 -2213.2817 -3390.9761 3390.9761 + 2690 8.5003032e-06 -2213.2857 -2213.2857 -3388.0845 3388.0845 + 2700 6.3164655e-05 -2213.3147 -2213.3147 -3387.2452 3387.2452 + 2710 2.5472705e-06 -2213.3332 -2213.3332 -3383.5301 3383.5301 + 2720 5.518508e-07 -2213.3335 -2213.3335 -3383.3148 3383.3148 + 2730 1.8889452e-06 -2213.3345 -2213.3345 -3383.4696 3383.4696 + 2740 4.8336167e-06 -2213.3368 -2213.3368 -3382.6637 3382.6637 + 2750 3.5046559e-08 -2213.337 -2213.337 -3383.5297 3383.5297 + 2760 2.5402728e-07 -2213.3372 -2213.3372 -3383.5411 3383.5411 + 2770 1.9356027e-08 -2213.3373 -2213.3373 -3383.4273 3383.4273 + 2772 5.6360951e-08 -2213.3373 -2213.3373 -3383.3799 3383.3799 +Loop time of 0.171 on 1 procs for 172 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.27747007 -2213.33733818 -2213.33734443 + Force two-norm initial, final = 0.44094 0.00879139 + Force max component initial, final = 0.0471691 0.000789307 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 172 172 + +Pair time (%) = 0.155042 (90.6677) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00139594 (0.81634) +Outpt time (%) = 0.00114059 (0.667014) +Other time (%) = 0.0134218 (7.84899) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2772 0 -2213.3373 -2213.3373 -3383.3799 3383.3799 + 2773 5.6336619e-16 -2213.3373 -2213.3373 -3383.3799 3383.3799 +Loop time of 0.00214386 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33734443 -2213.33734443 -2213.33734443 + Force two-norm initial, final = 0.00896876 0.00896876 + Force max component initial, final = 0.000772908 0.000772908 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00191212 (89.1904) +Neigh time (%) = 0 (0) +Comm time (%) = 1.69277e-05 (0.789591) +Outpt time (%) = 0 (0) +Other time (%) = 0.000214815 (10.02) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2550 0 -2213.2849 -2213.2849 -3387.6883 3387.6883 + 2560 1.4951276e-10 -2213.2849 -2213.2849 -3387.6884 3387.6884 + 2570 1.6392973e-09 -2213.2849 -2213.2849 -3387.6885 3387.6885 + 2580 8.0037486e-09 -2213.2849 -2213.2849 -3387.6892 3387.6892 + 2590 4.300489e-08 -2213.285 -2213.285 -3387.6928 3387.6928 + 2600 1.6884296e-07 -2213.285 -2213.285 -3387.706 3387.706 + 2610 7.9618729e-07 -2213.2854 -2213.2854 -3387.7709 3387.7709 + 2620 2.772093e-06 -2213.2866 -2213.2866 -3387.9697 3387.9697 + 2630 8.93738e-06 -2213.2906 -2213.2906 -3388.4489 3388.4489 + 2640 1.5722214e-05 -2213.2974 -2213.2974 -3388.0065 3388.0065 + 2650 4.5539328e-05 -2213.3162 -2213.3162 -3385.0373 3385.0373 + 2660 1.3220017e-06 -2213.334 -2213.334 -3381.981 3381.981 + 2670 8.6674857e-07 -2213.3357 -2213.3357 -3383.4424 3383.4424 + 2680 2.4559536e-06 -2213.3369 -2213.3369 -3383.242 3383.242 + 2690 2.04435e-07 -2213.3373 -2213.3373 -3383.2971 3383.2971 + 2700 5.2193837e-08 -2213.3373 -2213.3373 -3383.4045 3383.4045 + 2710 2.2248992e-07 -2213.3374 -2213.3374 -3383.4457 3383.4457 + 2720 6.3894294e-09 -2213.3373 -2213.3373 -3383.4077 3383.4077 + 2730 3.4009444e-08 -2213.3374 -2213.3374 -3383.4107 3383.4107 + 2731 3.7599725e-08 -2213.3374 -2213.3374 -3383.3965 3383.3965 +Loop time of 0.175805 on 1 procs for 181 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.28494186 -2213.33735959 -2213.33736345 + Force two-norm initial, final = 0.416059 0.00652415 + Force max component initial, final = 0.0620187 0.000597394 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 181 181 + +Pair time (%) = 0.159012 (90.4481) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0014863 (0.845426) +Outpt time (%) = 0.00118923 (0.676449) +Other time (%) = 0.0141172 (8.03005) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2731 0 -2213.3374 -2213.3374 -3383.3965 3383.3965 + 2732 2.9810829e-16 -2213.3374 -2213.3374 -3383.3965 3383.3965 +Loop time of 0.00207496 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33736345 -2213.33736345 -2213.33736345 + Force two-norm initial, final = 0.00652415 0.00652415 + Force max component initial, final = 0.000597394 0.000597394 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185108 (89.2106) +Neigh time (%) = 0 (0) +Comm time (%) = 1.62125e-05 (0.78134) +Outpt time (%) = 0 (0) +Other time (%) = 0.000207663 (10.008) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2600 0 -2213.2798 -2213.2798 -3385.8669 3385.8669 + 2610 1.7040237e-10 -2213.2798 -2213.2798 -3385.8669 3385.8669 + 2620 1.8683415e-09 -2213.2798 -2213.2798 -3385.8672 3385.8672 + 2630 9.1221664e-09 -2213.2798 -2213.2798 -3385.8686 3385.8686 + 2640 4.9017682e-08 -2213.2798 -2213.2798 -3385.8763 3385.8763 + 2650 1.9250486e-07 -2213.2799 -2213.2799 -3385.9044 3385.9044 + 2660 9.089345e-07 -2213.2804 -2213.2804 -3386.0444 3386.0444 + 2670 3.1799099e-06 -2213.2818 -2213.2818 -3386.5001 3386.5001 + 2680 1.0357916e-05 -2213.2863 -2213.2863 -3388.0562 3388.0562 + 2690 1.7328513e-05 -2213.2934 -2213.2934 -3388.5742 3388.5742 + 2700 5.5264506e-05 -2213.3181 -2213.3181 -3385.1349 3385.1349 + 2710 1.6937375e-06 -2213.3344 -2213.3344 -3383.9138 3383.9138 + 2720 6.8279703e-07 -2213.3355 -2213.3355 -3384.0353 3384.0353 + 2730 5.9228651e-08 -2213.3357 -2213.3357 -3383.7267 3383.7267 + 2740 5.1072837e-07 -2213.3361 -2213.3361 -3383.8144 3383.8144 + 2750 9.937537e-07 -2213.3367 -2213.3367 -3383.4911 3383.4911 + 2760 1.0067297e-07 -2213.337 -2213.337 -3383.4691 3383.4691 + 2770 4.5545296e-08 -2213.337 -2213.337 -3383.4432 3383.4432 + 2780 2.0828339e-07 -2213.3372 -2213.3372 -3383.4462 3383.4462 + 2790 3.0829778e-08 -2213.3372 -2213.3372 -3383.4287 3383.4287 + 2792 5.065885e-08 -2213.3372 -2213.3372 -3383.406 3383.406 +Loop time of 0.187819 on 1 procs for 192 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.27981598 -2213.3372268 -2213.33723483 + Force two-norm initial, final = 0.444174 0.0098442 + Force max component initial, final = 0.0705226 0.000946473 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 192 192 + +Pair time (%) = 0.169705 (90.3557) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00155497 (0.827907) +Outpt time (%) = 0.00127292 (0.677736) +Other time (%) = 0.015286 (8.13867) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2792 0 -2213.3372 -2213.3372 -3383.406 3383.406 + 2800 1.1043502e-13 -2213.3372 -2213.3372 -3383.406 3383.406 + 2810 1.3938516e-12 -2213.3372 -2213.3372 -3383.406 3383.406 + 2820 7.7437761e-12 -2213.3372 -2213.3372 -3383.406 3383.406 + 2830 4.0020387e-11 -2213.3372 -2213.3372 -3383.406 3383.406 + 2840 1.6945892e-10 -2213.3372 -2213.3372 -3383.406 3383.406 + 2850 7.7327185e-10 -2213.3372 -2213.3372 -3383.4061 3383.4061 + 2860 3.100555e-09 -2213.3372 -2213.3372 -3383.4064 3383.4064 + 2870 1.3674382e-08 -2213.3372 -2213.3372 -3383.4073 3383.4073 + 2880 5.4477304e-08 -2213.3372 -2213.3372 -3383.4076 3383.4076 + 2890 2.6185963e-07 -2213.3372 -2213.3372 -3383.4164 3383.4164 + 2900 3.8580505e-09 -2213.3367 -2213.3367 -3383.5172 3383.5172 + 2910 4.5241789e-07 -2213.3369 -2213.3369 -3383.4711 3383.4711 + 2920 1.3176356e-06 -2213.3373 -2213.3373 -3383.3219 3383.3219 + 2930 6.1022808e-07 -2213.3373 -2213.3373 -3383.3267 3383.3267 + 2940 9.7594381e-08 -2213.3374 -2213.3374 -3383.425 3383.425 + 2941 1.0605999e-07 -2213.3374 -2213.3374 -3383.4267 3383.4267 +Loop time of 0.144749 on 1 procs for 149 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33723483 -2213.33735083 -2213.3373536 + Force two-norm initial, final = 0.0151109 0.00846635 + Force max component initial, final = 0.00123145 0.000949348 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 149 149 + +Pair time (%) = 0.13068 (90.2807) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00119114 (0.8229) +Outpt time (%) = 0.000975609 (0.674001) +Other time (%) = 0.0119019 (8.22241) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2650 0 -2213.2637 -2213.2637 -3388.6009 3388.6009 + 2660 2.2628462e-10 -2213.2637 -2213.2637 -3388.6009 3388.6009 + 2670 2.4810846e-09 -2213.2637 -2213.2637 -3388.6009 3388.6009 + 2680 1.211469e-08 -2213.2637 -2213.2637 -3388.601 3388.601 + 2690 6.5120336e-08 -2213.2637 -2213.2637 -3388.6015 3388.6015 + 2700 2.5609694e-07 -2213.2638 -2213.2638 -3388.6033 3388.6033 + 2710 1.2171096e-06 -2213.2644 -2213.2644 -3388.6116 3388.6116 + 2720 4.3697542e-06 -2213.2663 -2213.2663 -3388.6341 3388.6341 + 2730 1.6210742e-05 -2213.2735 -2213.2735 -3388.689 3388.689 + 2740 3.4017884e-05 -2213.287 -2213.287 -3389.5087 3389.5087 + 2750 7.8391836e-05 -2213.3206 -2213.3206 -3384.4643 3384.4643 + 2760 1.3499288e-06 -2213.3362 -2213.3362 -3382.9629 3382.9629 + 2770 4.9767944e-07 -2213.3369 -2213.3369 -3383.2467 3383.2467 + 2780 3.7622932e-08 -2213.337 -2213.337 -3383.12 3383.12 + 2790 2.7826688e-07 -2213.3371 -2213.3371 -3383.2007 3383.2007 + 2800 5.8289212e-07 -2213.3373 -2213.3373 -3383.3395 3383.3395 + 2810 6.9401382e-08 -2213.3373 -2213.3373 -3383.5507 3383.5507 + 2820 1.8663931e-08 -2213.3373 -2213.3373 -3383.4758 3383.4758 + 2825 3.6973251e-08 -2213.3374 -2213.3374 -3383.4798 3383.4798 +Loop time of 0.169771 on 1 procs for 175 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.26367815 -2213.33735397 -2213.33735742 + Force two-norm initial, final = 0.51185 0.00835275 + Force max component initial, final = 0.072409 0.000705745 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 175 175 + +Pair time (%) = 0.154093 (90.7652) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00143576 (0.845702) +Outpt time (%) = 0.00112128 (0.660468) +Other time (%) = 0.0131209 (7.72858) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2825 0 -2213.3374 -2213.3374 -3383.4798 3383.4798 + 2826 4.6294207e-16 -2213.3374 -2213.3374 -3383.4798 3383.4798 +Loop time of 0.00209785 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33735742 -2213.33735742 -2213.33735742 + Force two-norm initial, final = 0.00813018 0.00813018 + Force max component initial, final = 0.000708846 0.000708846 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00184608 (87.9986) +Neigh time (%) = 0 (0) +Comm time (%) = 1.4782e-05 (0.704626) +Outpt time (%) = 0 (0) +Other time (%) = 0.000236988 (11.2967) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2600 0 -2213.3177 -2213.3177 -3386.0013 3386.0013 + 2610 1.2193613e-10 -2213.3177 -2213.3177 -3386.0013 3386.0013 + 2620 1.3369349e-09 -2213.3177 -2213.3177 -3386.0013 3386.0013 + 2630 6.5273801e-09 -2213.3177 -2213.3177 -3386.0016 3386.0016 + 2640 3.5069062e-08 -2213.3177 -2213.3177 -3386.003 3386.003 + 2650 1.3764049e-07 -2213.3178 -2213.3178 -3386.008 3386.008 + 2660 6.4793485e-07 -2213.3181 -2213.3181 -3386.0313 3386.0313 + 2670 2.2414074e-06 -2213.3191 -2213.3191 -3386.0873 3386.0873 + 2680 6.8871589e-06 -2213.3221 -2213.3221 -3385.9226 3385.9226 + 2690 9.9179521e-06 -2213.3259 -2213.3259 -3384.3535 3384.3535 + 2700 1.7491572e-05 -2213.3341 -2213.3341 -3383.6198 3383.6198 + 2710 9.8648681e-07 -2213.3359 -2213.3359 -3382.7854 3382.7854 + 2720 6.4326695e-07 -2213.3368 -2213.3368 -3383.269 3383.269 + 2730 7.8251934e-08 -2213.3369 -2213.3369 -3383.1856 3383.1856 + 2740 4.7215318e-07 -2213.3372 -2213.3372 -3383.2604 3383.2604 + 2750 3.3896182e-09 -2213.3374 -2213.3374 -3383.4058 3383.4058 + 2754 1.9998949e-08 -2213.3374 -2213.3374 -3383.3801 3383.3801 +Loop time of 0.151467 on 1 procs for 154 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.31771996 -2213.33737058 -2213.33737207 + Force two-norm initial, final = 0.375735 0.00677355 + Force max component initial, final = 0.0342566 0.00057647 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 154 154 + +Pair time (%) = 0.137317 (90.6579) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00122452 (0.808438) +Outpt time (%) = 0.00099802 (0.658902) +Other time (%) = 0.0119276 (7.87472) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2754 0 -2213.3374 -2213.3374 -3383.3801 3383.3801 + 2755 3.2133597e-16 -2213.3374 -2213.3374 -3383.3801 3383.3801 +Loop time of 0.0020659 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737207 -2213.33737207 -2213.33737207 + Force two-norm initial, final = 0.00677355 0.00677355 + Force max component initial, final = 0.00057647 0.00057647 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00184917 (89.5095) +Neigh time (%) = 0 (0) +Comm time (%) = 1.43051e-05 (0.692441) +Outpt time (%) = 0 (0) +Other time (%) = 0.000202417 (9.79804) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2650 0 -2213.3077 -2213.3077 -3387.5492 3387.5492 + 2660 9.7970382e-11 -2213.3077 -2213.3077 -3387.5492 3387.5492 + 2670 1.0741762e-09 -2213.3077 -2213.3077 -3387.5491 3387.5491 + 2680 5.2446601e-09 -2213.3077 -2213.3077 -3387.5487 3387.5487 + 2690 2.8182133e-08 -2213.3077 -2213.3077 -3387.5465 3387.5465 + 2700 1.1067901e-07 -2213.3078 -2213.3078 -3387.5383 3387.5383 + 2710 5.2267627e-07 -2213.308 -2213.308 -3387.4966 3387.4966 + 2720 1.8315951e-06 -2213.3089 -2213.3089 -3387.3483 3387.3483 + 2730 6.2258967e-06 -2213.3116 -2213.3116 -3386.6721 3386.6721 + 2740 1.3666932e-05 -2213.3174 -2213.3174 -3386.0008 3386.0008 + 2750 2.7391783e-05 -2213.3291 -2213.3291 -3384.2184 3384.2184 + 2760 1.0191528e-06 -2213.3366 -2213.3366 -3383.5615 3383.5615 + 2770 2.9038459e-07 -2213.3369 -2213.3369 -3383.1712 3383.1712 + 2780 6.4715646e-07 -2213.3372 -2213.3372 -3383.0892 3383.0892 + 2790 7.1463202e-08 -2213.3373 -2213.3373 -3383.3775 3383.3775 + 2800 1.0062342e-08 -2213.3373 -2213.3373 -3383.3502 3383.3502 + 2810 4.8438813e-08 -2213.3374 -2213.3374 -3383.3483 3383.3483 + 2813 6.1723504e-08 -2213.3374 -2213.3374 -3383.388 3383.388 +Loop time of 0.158759 on 1 procs for 163 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.30772695 -2213.33736116 -2213.33736518 + Force two-norm initial, final = 0.336793 0.0063977 + Force max component initial, final = 0.0474694 0.000537403 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 163 163 + +Pair time (%) = 0.143671 (90.4961) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00132155 (0.832427) +Outpt time (%) = 0.00106049 (0.667984) +Other time (%) = 0.0127063 (8.0035) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2813 0 -2213.3374 -2213.3374 -3383.388 3383.388 + 2814 2.866643e-16 -2213.3374 -2213.3374 -3383.388 3383.388 +Loop time of 0.00206304 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33736518 -2213.33736518 -2213.33736518 + Force two-norm initial, final = 0.0063977 0.0063977 + Force max component initial, final = 0.000537403 0.000537403 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00184989 (89.6683) +Neigh time (%) = 0 (0) +Comm time (%) = 1.66893e-05 (0.808968) +Outpt time (%) = 0 (0) +Other time (%) = 0.000196457 (9.52271) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2700 0 -2213.3206 -2213.3206 -3386.146 3386.146 + 2710 8.5187884e-11 -2213.3206 -2213.3206 -3386.146 3386.146 + 2720 9.3403083e-10 -2213.3206 -2213.3206 -3386.1459 3386.1459 + 2730 4.5605376e-09 -2213.3206 -2213.3206 -3386.1455 3386.1455 + 2740 2.4509796e-08 -2213.3206 -2213.3206 -3386.1433 3386.1433 + 2750 9.6315912e-08 -2213.3206 -2213.3206 -3386.1353 3386.1353 + 2760 4.5614987e-07 -2213.3209 -2213.3209 -3386.0945 3386.0945 + 2770 1.6154356e-06 -2213.3216 -2213.3216 -3385.9493 3385.9493 + 2780 5.6724855e-06 -2213.3241 -2213.3241 -3385.2586 3385.2586 + 2790 1.1744169e-05 -2213.3287 -2213.3287 -3384.2599 3384.2599 + 2800 1.5076696e-05 -2213.3348 -2213.3348 -3383.8033 3383.8033 + 2810 3.4394239e-07 -2213.3365 -2213.3365 -3383.5174 3383.5174 + 2820 2.0034904e-07 -2213.337 -2213.337 -3383.1949 3383.1949 + 2830 5.1574054e-07 -2213.3372 -2213.3372 -3383.1722 3383.1722 + 2840 2.1860245e-08 -2213.3373 -2213.3373 -3383.4508 3383.4508 + 2850 3.7060001e-08 -2213.3374 -2213.3374 -3383.5704 3383.5704 + 2858 1.6285837e-08 -2213.3374 -2213.3374 -3383.3646 3383.3646 +Loop time of 0.154405 on 1 procs for 158 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.3205877 -2213.33737003 -2213.3373723 + Force two-norm initial, final = 0.314054 0.00758249 + Force max component initial, final = 0.0413709 0.000865145 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 158 158 + +Pair time (%) = 0.139652 (90.4455) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0012815 (0.829959) +Outpt time (%) = 0.000990152 (0.641269) +Other time (%) = 0.012481 (8.08326) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2858 0 -2213.3374 -2213.3374 -3383.3646 3383.3646 + 2859 4.0267105e-16 -2213.3374 -2213.3374 -3383.3646 3383.3646 +Loop time of 0.002074 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.3373723 -2213.3373723 -2213.3373723 + Force two-norm initial, final = 0.00758249 0.00758249 + Force max component initial, final = 0.000865145 0.000865145 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00184989 (89.1942) +Neigh time (%) = 0 (0) +Comm time (%) = 1.78814e-05 (0.862168) +Outpt time (%) = 0 (0) +Other time (%) = 0.000206232 (9.94367) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2650 0 -2213.308 -2213.308 -3385.8676 3385.8676 + 2660 8.7731412e-11 -2213.308 -2213.308 -3385.8676 3385.8676 + 2670 9.6190672e-10 -2213.308 -2213.308 -3385.8677 3385.8677 + 2680 4.6963712e-09 -2213.308 -2213.308 -3385.8682 3385.8682 + 2690 2.523182e-08 -2213.308 -2213.308 -3385.8708 3385.8708 + 2700 9.9035304e-08 -2213.3081 -2213.3081 -3385.88 3385.88 + 2710 4.6620686e-07 -2213.3083 -2213.3083 -3385.9252 3385.9252 + 2720 1.612538e-06 -2213.309 -2213.309 -3386.0598 3386.0598 + 2730 4.8216273e-06 -2213.3111 -2213.3111 -3386.2847 3386.2847 + 2740 5.4214002e-06 -2213.3137 -2213.3137 -3385.283 3385.283 + 2750 2.5006021e-05 -2213.3244 -2213.3244 -3384.6971 3384.6971 + 2760 8.4030293e-07 -2213.3351 -2213.3351 -3383.063 3383.063 + 2770 4.0815132e-07 -2213.3357 -2213.3357 -3383.3337 3383.3337 + 2780 1.4847117e-06 -2213.3365 -2213.3365 -3383.3545 3383.3545 + 2790 9.9962027e-08 -2213.3371 -2213.3371 -3383.2357 3383.2357 + 2800 3.2746987e-08 -2213.3371 -2213.3371 -3383.2494 3383.2494 + 2810 2.2959803e-07 -2213.3372 -2213.3372 -3383.321 3383.321 + 2820 5.8864623e-09 -2213.3373 -2213.3373 -3383.4262 3383.4262 + 2823 2.3695006e-08 -2213.3373 -2213.3373 -3383.4148 3383.4148 +Loop time of 0.167671 on 1 procs for 173 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.30802742 -2213.33734726 -2213.33734868 + Force two-norm initial, final = 0.318708 0.00925545 + Force max component initial, final = 0.0331928 0.000838572 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 173 173 + +Pair time (%) = 0.152005 (90.6567) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00140166 (0.835959) +Outpt time (%) = 0.001122 (0.669165) +Other time (%) = 0.0131423 (7.83817) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2823 0 -2213.3373 -2213.3373 -3383.4148 3383.4148 + 2824 6.2388916e-16 -2213.3373 -2213.3373 -3383.4148 3383.4148 +Loop time of 0.00207305 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33734868 -2213.33734868 -2213.33734868 + Force two-norm initial, final = 0.00943823 0.00943823 + Force max component initial, final = 0.000810831 0.000810831 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185084 (89.2812) +Neigh time (%) = 0 (0) +Comm time (%) = 1.66893e-05 (0.80506) +Outpt time (%) = 0 (0) +Other time (%) = 0.000205517 (9.91374) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2700 0 -2213.3147 -2213.3147 -3386.8996 3386.8996 + 2710 2.8059679e-10 -2213.3147 -2213.3147 -3386.8996 3386.8996 + 2720 3.076445e-09 -2213.3147 -2213.3147 -3386.8993 3386.8993 + 2730 1.5018514e-08 -2213.3147 -2213.3147 -3386.8981 3386.8981 + 2740 8.0636492e-08 -2213.3147 -2213.3147 -3386.8915 3386.8915 + 2750 3.1573816e-07 -2213.3149 -2213.3149 -3386.8674 3386.8674 + 2760 1.4683291e-06 -2213.3156 -2213.3156 -3386.743 3386.743 + 2770 4.8584627e-06 -2213.3176 -2213.3176 -3386.2891 3386.2891 + 2780 1.1021939e-05 -2213.322 -2213.322 -3384.2622 3384.2622 + 2790 9.5782876e-06 -2213.3255 -2213.3255 -3385.2613 3385.2613 + 2800 1.245522e-05 -2213.3311 -2213.3311 -3383.3577 3383.3577 + 2810 4.6119907e-08 -2213.3335 -2213.3335 -3383.0537 3383.0537 + 2820 1.4594446e-06 -2213.3341 -2213.3341 -3383.9171 3383.9171 + 2830 3.7541959e-06 -2213.3358 -2213.3358 -3383.3562 3383.3562 + 2840 3.6405752e-07 -2213.3371 -2213.3371 -3383.344 3383.344 + 2850 7.7945588e-08 -2213.3371 -2213.3371 -3383.3462 3383.3462 + 2860 2.4505397e-07 -2213.3372 -2213.3372 -3383.585 3383.585 + 2870 4.7891526e-08 -2213.3373 -2213.3373 -3383.4797 3383.4797 + 2880 6.4709515e-08 -2213.3373 -2213.3373 -3383.4448 3383.4448 + 2890 7.7431545e-09 -2213.3374 -2213.3374 -3383.4062 3383.4062 + 2895 2.0392798e-08 -2213.3374 -2213.3374 -3383.3947 3383.3947 +Loop time of 0.189468 on 1 procs for 195 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.3146678 -2213.33735834 -2213.33736059 + Force two-norm initial, final = 0.569977 0.00604391 + Force max component initial, final = 0.0583255 0.000429058 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 195 195 + +Pair time (%) = 0.171707 (90.626) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00158072 (0.834292) +Outpt time (%) = 0.00124383 (0.656486) +Other time (%) = 0.0149362 (7.88324) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2895 0 -2213.3374 -2213.3374 -3383.3947 3383.3947 + 2896 2.5583651e-16 -2213.3374 -2213.3374 -3383.3947 3383.3947 +Loop time of 0.00206208 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33736059 -2213.33736059 -2213.33736059 + Force two-norm initial, final = 0.00604391 0.00604391 + Force max component initial, final = 0.000429058 0.000429058 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185013 (89.7214) +Neigh time (%) = 0 (0) +Comm time (%) = 1.71661e-05 (0.832466) +Outpt time (%) = 0 (0) +Other time (%) = 0.000194788 (9.44618) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2750 0 -2213.3215 -2213.3215 -3386.912 3386.912 + 2760 1.0109347e-10 -2213.3215 -2213.3215 -3386.912 3386.912 + 2770 1.108417e-09 -2213.3215 -2213.3215 -3386.9119 3386.9119 + 2780 5.4118042e-09 -2213.3215 -2213.3215 -3386.9116 3386.9116 + 2790 2.9079193e-08 -2213.3215 -2213.3215 -3386.9096 3386.9096 + 2800 1.1418605e-07 -2213.3216 -2213.3216 -3386.9022 3386.9022 + 2810 5.3882034e-07 -2213.3218 -2213.3218 -3386.8642 3386.8642 + 2820 1.8812452e-06 -2213.3226 -2213.3226 -3386.7256 3386.7256 + 2830 6.1178301e-06 -2213.3253 -2213.3253 -3386.0183 3386.0183 + 2840 9.4992383e-06 -2213.329 -2213.329 -3385.1137 3385.1137 + 2850 1.4129703e-05 -2213.3348 -2213.3348 -3383.6222 3383.6222 + 2860 1.1083682e-06 -2213.3365 -2213.3365 -3382.7527 3382.7527 + 2870 2.0742404e-07 -2213.3369 -2213.3369 -3383.3636 3383.3636 + 2880 4.3886921e-07 -2213.3371 -2213.3371 -3383.1231 3383.1231 + 2890 2.0845827e-07 -2213.3373 -2213.3373 -3383.4917 3383.4917 + 2900 2.5874354e-08 -2213.3373 -2213.3373 -3383.4071 3383.4071 + 2910 9.0899436e-08 -2213.3374 -2213.3374 -3383.415 3383.415 + 2916 1.5268442e-08 -2213.3374 -2213.3374 -3383.4194 3383.4194 +Loop time of 0.165023 on 1 procs for 166 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.3214945 -2213.33736614 -2213.33736693 + Force two-norm initial, final = 0.342119 0.00633855 + Force max component initial, final = 0.0320861 0.000516644 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 166 166 + +Pair time (%) = 0.14916 (90.3876) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00135708 (0.822357) +Outpt time (%) = 0.00112104 (0.679326) +Other time (%) = 0.0133846 (8.11073) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2916 0 -2213.3374 -2213.3374 -3383.4194 3383.4194 + 2917 2.8138792e-16 -2213.3374 -2213.3374 -3383.4194 3383.4194 +Loop time of 0.00213313 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33736693 -2213.33736693 -2213.33736693 + Force two-norm initial, final = 0.00633855 0.00633855 + Force max component initial, final = 0.000516644 0.000516644 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00191498 (89.7731) +Neigh time (%) = 0 (0) +Comm time (%) = 1.66893e-05 (0.782385) +Outpt time (%) = 0 (0) +Other time (%) = 0.000201464 (9.44451) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2700 0 -2213.3063 -2213.3063 -3380.2884 3380.2884 + 2710 1.012952e-10 -2213.3063 -2213.3063 -3380.2885 3380.2885 + 2720 1.1105953e-09 -2213.3063 -2213.3063 -3380.2896 3380.2896 + 2730 5.4216774e-09 -2213.3063 -2213.3063 -3380.2944 3380.2944 + 2740 2.9110376e-08 -2213.3063 -2213.3063 -3380.3207 3380.3207 + 2750 1.1398071e-07 -2213.3064 -2213.3064 -3380.4164 3380.4164 + 2760 5.3025104e-07 -2213.3066 -2213.3066 -3380.894 3380.894 + 2770 1.7522662e-06 -2213.3074 -2213.3074 -3382.446 3382.446 + 2780 4.1412072e-06 -2213.3092 -2213.3092 -3387.333 3387.333 + 2790 6.5248254e-06 -2213.3121 -2213.3121 -3385.0549 3385.0549 + 2800 2.5792483e-05 -2213.3241 -2213.3241 -3385.0394 3385.0394 + 2810 1.2550368e-06 -2213.3354 -2213.3354 -3384.2462 3384.2462 + 2820 3.3748266e-07 -2213.3364 -2213.3364 -3383.3244 3383.3244 + 2830 1.0248302e-06 -2213.337 -2213.337 -3383.4189 3383.4189 + 2840 3.801422e-08 -2213.3371 -2213.3371 -3383.3078 3383.3078 + 2850 2.0852102e-07 -2213.3373 -2213.3373 -3383.3459 3383.3459 + 2860 6.1300371e-10 -2213.3373 -2213.3373 -3383.4077 3383.4077 + 2863 2.4000588e-09 -2213.3373 -2213.3373 -3383.4018 3383.4018 +Loop time of 0.161436 on 1 procs for 163 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.30631523 -2213.33729803 -2213.33729846 + Force two-norm initial, final = 0.34246 0.0099442 + Force max component initial, final = 0.0403646 0.00108433 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 163 163 + +Pair time (%) = 0.146661 (90.8476) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00131083 (0.811979) +Outpt time (%) = 0.00105834 (0.655579) +Other time (%) = 0.0124061 (7.68486) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2863 0 -2213.3373 -2213.3373 -3383.4018 3383.4018 + 2870 4.5923534e-14 -2213.3373 -2213.3373 -3383.4018 3383.4018 + 2880 6.3417445e-13 -2213.3373 -2213.3373 -3383.4018 3383.4018 + 2890 3.7937707e-12 -2213.3373 -2213.3373 -3383.4018 3383.4018 + 2900 1.9176545e-11 -2213.3373 -2213.3373 -3383.4017 3383.4017 + 2910 8.4437026e-11 -2213.3373 -2213.3373 -3383.4016 3383.4016 + 2920 3.741469e-10 -2213.3373 -2213.3373 -3383.401 3383.401 + 2930 1.5558653e-09 -2213.3373 -2213.3373 -3383.3988 3383.3988 + 2940 6.6631864e-09 -2213.3373 -2213.3373 -3383.3916 3383.3916 + 2950 2.6287071e-08 -2213.3373 -2213.3373 -3383.3883 3383.3883 + 2960 1.0489135e-07 -2213.3373 -2213.3373 -3383.3991 3383.3991 + 2970 9.5763603e-10 -2213.3372 -2213.3372 -3383.3696 3383.3696 + 2980 8.6302248e-08 -2213.3373 -2213.3373 -3383.4854 3383.4854 + 2990 1.912277e-07 -2213.3373 -2213.3373 -3383.4255 3383.4255 + 3000 7.7632568e-09 -2213.3374 -2213.3374 -3383.27 3383.27 +Loop time of 0.137421 on 1 procs for 137 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33729846 -2213.33735639 -2213.33735739 + Force two-norm initial, final = 0.011405 0.00922687 + Force max component initial, final = 0.000908399 0.00133541 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 137 137 + +Pair time (%) = 0.124254 (90.4182) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00117922 (0.858107) +Outpt time (%) = 0.000864029 (0.628746) +Other time (%) = 0.0111241 (8.09494) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2750 0 -2213.3188 -2213.3188 -3381.332 3381.332 + 2760 1.7525608e-10 -2213.3188 -2213.3188 -3381.3321 3381.3321 + 2770 1.9215139e-09 -2213.3188 -2213.3188 -3381.3326 3381.3326 + 2780 9.3807498e-09 -2213.3188 -2213.3188 -3381.335 3381.335 + 2790 5.0377633e-08 -2213.3188 -2213.3188 -3381.3481 3381.3481 + 2800 1.9740273e-07 -2213.3189 -2213.3189 -3381.3957 3381.3957 + 2810 9.2182918e-07 -2213.3194 -2213.3194 -3381.6323 3381.6323 + 2820 3.0928579e-06 -2213.3207 -2213.3207 -3382.3913 3382.3913 + 2830 8.1001917e-06 -2213.3242 -2213.3242 -3384.7345 3384.7345 + 2840 1.1171294e-05 -2213.3284 -2213.3284 -3384.0934 3384.0934 + 2850 1.4976523e-05 -2213.3345 -2213.3345 -3384.2272 3384.2272 + 2860 1.751662e-06 -2213.3368 -2213.3368 -3383.5075 3383.5075 + 2870 2.4126043e-07 -2213.337 -2213.337 -3383.3905 3383.3905 + 2880 4.9145933e-07 -2213.3372 -2213.3372 -3383.4441 3383.4441 + 2890 5.153062e-07 -2213.3372 -2213.3372 -3383.066 3383.066 + 2900 1.0612696e-08 -2213.3374 -2213.3374 -3383.3759 3383.3759 + 2910 3.85759e-08 -2213.3374 -2213.3374 -3383.4217 3383.4217 + 2919 1.2462127e-08 -2213.3374 -2213.3374 -3383.3959 3383.3959 +Loop time of 0.167042 on 1 procs for 169 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.31881486 -2213.33737769 -2213.33737894 + Force two-norm initial, final = 0.450456 0.00558478 + Force max component initial, final = 0.0680572 0.000504366 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 169 169 + +Pair time (%) = 0.150906 (90.3401) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0013566 (0.812132) +Outpt time (%) = 0.00105762 (0.633149) +Other time (%) = 0.0137219 (8.21467) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2919 0 -2213.3374 -2213.3374 -3383.3959 3383.3959 + 2920 2.1844275e-16 -2213.3374 -2213.3374 -3383.3959 3383.3959 +Loop time of 0.00224519 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737894 -2213.33737894 -2213.33737894 + Force two-norm initial, final = 0.00558478 0.00558478 + Force max component initial, final = 0.000504366 0.000504366 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00201917 (89.9331) +Neigh time (%) = 0 (0) +Comm time (%) = 1.66893e-05 (0.743337) +Outpt time (%) = 0 (0) +Other time (%) = 0.000209332 (9.32356) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2800 0 -2213.3265 -2213.3265 -3383.9419 3383.9419 + 2810 4.3769897e-11 -2213.3265 -2213.3265 -3383.9419 3383.9419 + 2820 4.7989778e-10 -2213.3265 -2213.3265 -3383.9421 3383.9421 + 2830 2.3428938e-09 -2213.3265 -2213.3265 -3383.9425 3383.9425 + 2840 1.2583954e-08 -2213.3265 -2213.3265 -3383.9451 3383.9451 + 2850 4.9331164e-08 -2213.3265 -2213.3265 -3383.9544 3383.9544 + 2860 2.3103034e-07 -2213.3266 -2213.3266 -3384.0008 3384.0008 + 2870 7.8303419e-07 -2213.3269 -2213.3269 -3384.1497 3384.1497 + 2880 2.3636495e-06 -2213.328 -2213.328 -3384.6289 3384.6289 + 2890 5.2587972e-06 -2213.3302 -2213.3302 -3384.6992 3384.6992 + 2900 1.0709181e-05 -2213.3347 -2213.3347 -3383.5166 3383.5166 + 2910 2.3803767e-07 -2213.337 -2213.337 -3383.0378 3383.0378 + 2920 3.9410095e-08 -2213.3372 -2213.3372 -3383.3162 3383.3162 + 2930 1.3366528e-08 -2213.3372 -2213.3372 -3383.2041 3383.2041 + 2940 9.2824718e-08 -2213.3373 -2213.3373 -3383.2453 3383.2453 + 2950 1.7447759e-07 -2213.3374 -2213.3374 -3383.3984 3383.3984 + 2955 1.2193459e-08 -2213.3374 -2213.3374 -3383.3974 3383.3974 +Loop time of 0.151089 on 1 procs for 155 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.32645411 -2213.33738141 -2213.33738297 + Force two-norm initial, final = 0.225114 0.00509785 + Force max component initial, final = 0.0338543 0.000389173 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 155 155 + +Pair time (%) = 0.136178 (90.1313) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0012548 (0.830502) +Outpt time (%) = 0.00100422 (0.664654) +Other time (%) = 0.0126514 (8.37351) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2955 0 -2213.3374 -2213.3374 -3383.3974 3383.3974 + 2956 1.820118e-16 -2213.3374 -2213.3374 -3383.3974 3383.3974 +Loop time of 0.0021019 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738297 -2213.33738297 -2213.33738297 + Force two-norm initial, final = 0.00509785 0.00509785 + Force max component initial, final = 0.000389173 0.000389173 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00187016 (88.9746) +Neigh time (%) = 0 (0) +Comm time (%) = 1.52588e-05 (0.725953) +Outpt time (%) = 0 (0) +Other time (%) = 0.000216484 (10.2995) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2750 0 -2213.326 -2213.326 -3379.4072 3379.4072 + 2760 1.0874029e-10 -2213.326 -2213.326 -3379.4073 3379.4073 + 2770 1.1922393e-09 -2213.326 -2213.326 -3379.4083 3379.4083 + 2780 5.8206401e-09 -2213.326 -2213.326 -3379.4124 3379.4124 + 2790 3.1263392e-08 -2213.3261 -2213.3261 -3379.435 3379.435 + 2800 1.2258275e-07 -2213.3261 -2213.3261 -3379.517 3379.517 + 2810 5.7404422e-07 -2213.3264 -2213.3264 -3379.9265 3379.9265 + 2820 1.9486035e-06 -2213.3272 -2213.3272 -3381.2598 3381.2598 + 2830 5.2029969e-06 -2213.3293 -2213.3293 -3385.5307 3385.5307 + 2840 3.7925765e-06 -2213.3307 -2213.3307 -3383.0912 3383.0912 + 2850 5.7679406e-06 -2213.3336 -2213.3336 -3384.8578 3384.8578 + 2860 1.1590537e-06 -2213.3358 -2213.3358 -3383.5839 3383.5839 + 2870 3.361921e-07 -2213.336 -2213.336 -3383.1608 3383.1608 + 2880 9.1139052e-07 -2213.3364 -2213.3364 -3383.5053 3383.5053 + 2890 1.7262083e-06 -2213.3371 -2213.3371 -3383.4204 3383.4204 + 2900 2.1239119e-08 -2213.3373 -2213.3373 -3383.3925 3383.3925 + 2910 9.9527805e-08 -2213.3373 -2213.3373 -3383.3717 3383.3717 + 2919 1.9038751e-08 -2213.3374 -2213.3374 -3383.3962 3383.3962 +Loop time of 0.163813 on 1 procs for 169 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.3260462 -2213.3373502 -2213.33735231 + Force two-norm initial, final = 0.354822 0.00866808 + Force max component initial, final = 0.05243 0.000859367 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 169 169 + +Pair time (%) = 0.148237 (90.4918) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00137401 (0.838766) +Outpt time (%) = 0.00104737 (0.639371) +Other time (%) = 0.0131543 (8.03006) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2919 0 -2213.3374 -2213.3374 -3383.3962 3383.3962 + 2920 5.2622516e-16 -2213.3374 -2213.3374 -3383.3962 3383.3962 +Loop time of 0.00219703 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33735231 -2213.33735231 -2213.33735231 + Force two-norm initial, final = 0.00866808 0.00866808 + Force max component initial, final = 0.000859367 0.000859367 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.0019846 (90.331) +Neigh time (%) = 0 (0) +Comm time (%) = 1.4782e-05 (0.672816) +Outpt time (%) = 0 (0) +Other time (%) = 0.000197649 (8.9962) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2800 0 -2213.3309 -2213.3309 -3376.2789 3376.2789 + 2810 1.0260923e-10 -2213.3309 -2213.3309 -3376.279 3376.279 + 2820 1.1250051e-09 -2213.3309 -2213.3309 -3376.2803 3376.2803 + 2830 5.492087e-09 -2213.3309 -2213.3309 -3376.2862 3376.2862 + 2840 2.9490239e-08 -2213.3309 -2213.3309 -3376.3186 3376.3186 + 2850 1.1549543e-07 -2213.3309 -2213.3309 -3376.4362 3376.4362 + 2860 5.3787277e-07 -2213.3312 -2213.3312 -3377.0239 3377.0239 + 2870 1.7824169e-06 -2213.332 -2213.332 -3378.9461 3378.9461 + 2880 3.9730856e-06 -2213.3336 -2213.3336 -3385.2485 3385.2485 + 2890 3.0157094e-06 -2213.3347 -2213.3347 -3383.1888 3383.1888 + 2900 3.6186903e-06 -2213.3359 -2213.3359 -3383.9255 3383.9255 + 2910 1.5204034e-06 -2213.337 -2213.337 -3383.6459 3383.6459 + 2920 1.2845762e-07 -2213.3371 -2213.3371 -3383.0974 3383.0974 + 2930 3.3702176e-07 -2213.3372 -2213.3372 -3383.2889 3383.2889 + 2940 3.6836329e-07 -2213.3373 -2213.3373 -3382.0768 3382.0768 + 2950 4.8212441e-09 -2213.3374 -2213.3374 -3383.4423 3383.4423 + 2960 1.2804756e-08 -2213.3374 -2213.3374 -3383.5568 3383.5568 + 2969 4.8589516e-09 -2213.3374 -2213.3374 -3383.3834 3383.3834 +Loop time of 0.167518 on 1 procs for 169 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33085724 -2213.33738253 -2213.33738303 + Force two-norm initial, final = 0.344674 0.00396779 + Force max component initial, final = 0.0408801 0.000350596 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 169 169 + +Pair time (%) = 0.151441 (90.4027) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00148773 (0.888102) +Outpt time (%) = 0.00105309 (0.628645) +Other time (%) = 0.0135365 (8.08059) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2969 0 -2213.3374 -2213.3374 -3383.3834 3383.3834 + 2970 1.1026136e-16 -2213.3374 -2213.3374 -3383.3834 3383.3834 +Loop time of 0.00227714 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738303 -2213.33738303 -2213.33738303 + Force two-norm initial, final = 0.00396779 0.00396779 + Force max component initial, final = 0.000350596 0.000350596 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00204873 (89.9696) +Neigh time (%) = 0 (0) +Comm time (%) = 1.69277e-05 (0.743378) +Outpt time (%) = 0 (0) +Other time (%) = 0.000211477 (9.28699) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2850 0 -2213.3314 -2213.3314 -3377.9572 3377.9572 + 2860 1.237587e-10 -2213.3314 -2213.3314 -3377.9573 3377.9573 + 2870 1.3568791e-09 -2213.3314 -2213.3314 -3377.9583 3377.9583 + 2880 6.6239102e-09 -2213.3314 -2213.3314 -3377.9626 3377.9626 + 2890 3.5562622e-08 -2213.3314 -2213.3314 -3377.9864 3377.9864 + 2900 1.3921866e-07 -2213.3315 -2213.3315 -3378.0727 3378.0727 + 2910 6.4669419e-07 -2213.3318 -2213.3318 -3378.504 3378.504 + 2920 2.1297316e-06 -2213.3327 -2213.3327 -3379.9122 3379.9122 + 2930 4.4686867e-06 -2213.3345 -2213.3345 -3384.4417 3384.4417 + 2940 3.6349793e-06 -2213.3358 -2213.3358 -3382.8969 3382.8969 + 2950 2.7151763e-06 -2213.3365 -2213.3365 -3384.9505 3384.9505 + 2960 1.2259107e-06 -2213.337 -2213.337 -3383.5232 3383.5232 + 2970 2.1278215e-07 -2213.3371 -2213.3371 -3383.7222 3383.7222 + 2980 3.1376215e-07 -2213.3373 -2213.3373 -3383.4809 3383.4809 + 2990 4.4583317e-08 -2213.3373 -2213.3373 -3382.6987 3382.6987 + 3000 1.0474313e-08 -2213.3374 -2213.3374 -3383.5575 3383.5575 + 3010 3.1117119e-08 -2213.3374 -2213.3374 -3383.4501 3383.4501 + 3020 6.1240054e-08 -2213.3374 -2213.3374 -3383.5881 3383.5881 + 3030 1.3849376e-09 -2213.3374 -2213.3374 -3383.3558 3383.3558 + 3033 2.2951125e-09 -2213.3374 -2213.3374 -3383.3899 3383.3899 +Loop time of 0.183207 on 1 procs for 183 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33141383 -2213.33738516 -2213.33738528 + Force two-norm initial, final = 0.378533 0.00271411 + Force max component initial, final = 0.0398322 0.000242302 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 183 183 + +Pair time (%) = 0.166637 (90.9557) +Neigh time (%) = 0 (0) +Comm time (%) = 0.001477 (0.806193) +Outpt time (%) = 0.00118446 (0.646516) +Other time (%) = 0.0139084 (7.59162) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 3033 0 -2213.3374 -2213.3374 -3383.3899 3383.3899 + 3034 5.1591787e-17 -2213.3374 -2213.3374 -3383.3899 3383.3899 +Loop time of 0.00223398 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738528 -2213.33738528 -2213.33738528 + Force two-norm initial, final = 0.00271411 0.00271411 + Force max component initial, final = 0.000242302 0.000242302 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00192904 (86.3501) +Neigh time (%) = 0 (0) +Comm time (%) = 1.4782e-05 (0.661686) +Outpt time (%) = 0 (0) +Other time (%) = 0.000290155 (12.9883) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2800 0 -2213.3216 -2213.3216 -3391.2566 3391.2566 + 2810 8.3664862e-11 -2213.3216 -2213.3216 -3391.2565 3391.2565 + 2820 9.1731011e-10 -2213.3216 -2213.3216 -3391.2556 3391.2556 + 2830 4.4783966e-09 -2213.3216 -2213.3216 -3391.2519 3391.2519 + 2840 2.4054078e-08 -2213.3216 -2213.3216 -3391.2317 3391.2317 + 2850 9.4309413e-08 -2213.3217 -2213.3217 -3391.1581 3391.1581 + 2860 4.4164189e-07 -2213.3219 -2213.3219 -3390.7875 3390.7875 + 2870 1.4965201e-06 -2213.3226 -2213.3226 -3389.5382 3389.5382 + 2880 3.9909842e-06 -2213.3242 -2213.3242 -3384.7705 3384.7705 + 2890 3.5991798e-06 -2213.3258 -2213.3258 -3384.5109 3384.5109 + 2900 1.072161e-05 -2213.3309 -2213.3309 -3382.0583 3382.0583 + 2910 1.0742395e-06 -2213.3355 -2213.3355 -3380.0702 3380.0702 + 2920 7.0932074e-07 -2213.3365 -2213.3365 -3383.6359 3383.6359 + 2930 7.4342724e-08 -2213.3366 -2213.3366 -3383.3419 3383.3419 + 2940 5.4517328e-07 -2213.3369 -2213.3369 -3383.3672 3383.3672 + 2950 6.3663706e-07 -2213.3373 -2213.3373 -3383.3366 3383.3366 + 2960 3.7174647e-08 -2213.3373 -2213.3373 -3383.3605 3383.3605 + 2962 5.3857641e-08 -2213.3373 -2213.3373 -3383.372 3383.372 +Loop time of 0.160011 on 1 procs for 162 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.32163202 -2213.33734379 -2213.33734972 + Force two-norm initial, final = 0.311234 0.00952052 + Force max component initial, final = 0.0327328 0.000822605 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 162 162 + +Pair time (%) = 0.14547 (90.9124) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0013721 (0.857503) +Outpt time (%) = 0.00107694 (0.673039) +Other time (%) = 0.0120921 (7.55705) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2962 0 -2213.3373 -2213.3373 -3383.372 3383.372 + 2963 6.7962949e-16 -2213.3373 -2213.3373 -3383.372 3383.372 +Loop time of 0.00215006 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33734972 -2213.33734972 -2213.33734972 + Force two-norm initial, final = 0.00985083 0.00985083 + Force max component initial, final = 0.000904224 0.000904224 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00193501 (89.9978) +Neigh time (%) = 0 (0) +Comm time (%) = 1.38283e-05 (0.643158) +Outpt time (%) = 0 (0) +Other time (%) = 0.000201225 (9.35906) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2850 0 -2213.3282 -2213.3282 -3385.0592 3385.0592 + 2860 5.1761596e-11 -2213.3282 -2213.3282 -3385.0592 3385.0592 + 2870 5.6752669e-10 -2213.3282 -2213.3282 -3385.0591 3385.0591 + 2880 2.7708741e-09 -2213.3282 -2213.3282 -3385.059 3385.059 + 2890 1.4887386e-08 -2213.3282 -2213.3282 -3385.058 3385.058 + 2900 5.8434305e-08 -2213.3282 -2213.3282 -3385.0543 3385.0543 + 2910 2.7523623e-07 -2213.3284 -2213.3284 -3385.0356 3385.0356 + 2920 9.5148188e-07 -2213.3288 -2213.3288 -3384.9692 3384.9692 + 2930 2.8392443e-06 -2213.33 -2213.33 -3384.6547 3384.6547 + 2940 2.438559e-06 -2213.3311 -2213.3311 -3384.3239 3384.3239 + 2950 7.2149226e-06 -2213.3341 -2213.3341 -3383.8264 3383.8264 + 2960 2.7775271e-07 -2213.3371 -2213.3371 -3383.3991 3383.3991 + 2970 8.6025899e-08 -2213.3372 -2213.3372 -3383.2274 3383.2274 + 2980 1.2069978e-07 -2213.3373 -2213.3373 -3383.3294 3383.3294 + 2990 2.3864114e-08 -2213.3374 -2213.3374 -3383.492 3383.492 + 2992 4.39104e-08 -2213.3374 -2213.3374 -3383.3663 3383.3663 +Loop time of 0.141095 on 1 procs for 142 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.32819256 -2213.33735644 -2213.33735908 + Force two-norm initial, final = 0.244804 0.00769169 + Force max component initial, final = 0.0243447 0.00100171 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 142 142 + +Pair time (%) = 0.128144 (90.821) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00121498 (0.861108) +Outpt time (%) = 0.000941515 (0.667291) +Other time (%) = 0.0107946 (7.65061) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2992 0 -2213.3374 -2213.3374 -3383.3663 3383.3663 + 2993 4.1435228e-16 -2213.3374 -2213.3374 -3383.3663 3383.3663 +Loop time of 0.00215292 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33735908 -2213.33735908 -2213.33735908 + Force two-norm initial, final = 0.00769169 0.00769169 + Force max component initial, final = 0.00100171 0.00100171 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00193381 (89.8228) +Neigh time (%) = 0 (0) +Comm time (%) = 1.57356e-05 (0.730897) +Outpt time (%) = 0 (0) +Other time (%) = 0.000203371 (9.44629) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2900 0 -2213.3197 -2213.3197 -3384.4148 3384.4148 + 2910 9.1962604e-11 -2213.3197 -2213.3197 -3384.4148 3384.4148 + 2920 1.0083067e-09 -2213.3197 -2213.3197 -3384.415 3384.415 + 2930 4.9230692e-09 -2213.3197 -2213.3197 -3384.4155 3384.4155 + 2940 2.6454919e-08 -2213.3197 -2213.3197 -3384.4182 3384.4182 + 2950 1.0390032e-07 -2213.3198 -2213.3198 -3384.428 3384.428 + 2960 4.9087825e-07 -2213.32 -2213.32 -3384.4768 3384.4768 + 2970 1.7176318e-06 -2213.3208 -2213.3208 -3384.6305 3384.6305 + 2980 5.5888481e-06 -2213.3232 -2213.3232 -3385.0631 3385.0631 + 2990 6.6581618e-06 -2213.326 -2213.326 -3384.6532 3384.6532 + 3000 1.3163853e-05 -2213.3312 -2213.3312 -3383.9723 3383.9723 + 3010 4.8518496e-07 -2213.3367 -2213.3367 -3383.0554 3383.0554 + 3020 1.6271891e-07 -2213.337 -2213.337 -3383.4287 3383.4287 + 3030 3.1445978e-07 -2213.3372 -2213.3372 -3383.303 3383.303 + 3040 4.9317676e-08 -2213.3373 -2213.3373 -3383.3409 3383.3409 + 3050 1.4354104e-08 -2213.3373 -2213.3373 -3383.3781 3383.3781 + 3059 4.2296567e-08 -2213.3373 -2213.3373 -3383.3836 3383.3836 +Loop time of 0.154929 on 1 procs for 159 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.31969249 -2213.337339 -2213.33734323 + Force two-norm initial, final = 0.326303 0.00695975 + Force max component initial, final = 0.0551335 0.00051261 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 159 159 + +Pair time (%) = 0.141074 (91.0574) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0012846 (0.829154) +Outpt time (%) = 0.000987291 (0.637254) +Other time (%) = 0.0115829 (7.47624) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 3059 0 -2213.3373 -2213.3373 -3383.3836 3383.3836 + 3060 3.3924476e-16 -2213.3373 -2213.3373 -3383.3836 3383.3836 +Loop time of 0.00219584 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33734323 -2213.33734323 -2213.33734323 + Force two-norm initial, final = 0.00695975 0.00695975 + Force max component initial, final = 0.00051261 0.00051261 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00197887 (90.1194) +Neigh time (%) = 0 (0) +Comm time (%) = 1.90735e-05 (0.868621) +Outpt time (%) = 0 (0) +Other time (%) = 0.000197887 (9.01194) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2850 0 -2212.763 -2212.763 -3609.4401 3609.4401 + 2860 1.0492307e-09 -2212.763 -2212.763 -3609.4399 3609.4399 + 2870 1.1503796e-08 -2212.763 -2212.763 -3609.4374 3609.4374 + 2880 5.6161438e-08 -2212.763 -2212.763 -3609.4269 3609.4269 + 2890 3.0160525e-07 -2212.7632 -2212.7632 -3609.3691 3609.3691 + 2900 1.1820478e-06 -2212.7637 -2212.7637 -3609.1577 3609.1577 + 2910 5.5202012e-06 -2212.7663 -2212.7663 -3608.0724 3608.0724 + 2920 1.8586085e-05 -2212.7743 -2212.7743 -3604.1308 3604.1308 + 2930 4.4395434e-05 -2212.7916 -2212.7916 -3584.0283 3584.0283 + 2940 3.2225388e-05 -2212.8025 -2212.8025 -3562.734 3562.734 + 2950 3.4003289e-05 -2212.8151 -2212.8151 -3538.9298 3538.9298 + 2960 1.7112983e-05 -2212.8238 -2212.8238 -3536.9584 3536.9584 + 2970 1.137284e-06 -2212.8256 -2212.8256 -3534.0292 3534.0292 + 2980 2.0441535e-06 -2212.8264 -2212.8264 -3536.9608 3536.9608 + 2990 2.7347902e-07 -2212.8268 -2212.8268 -3540.4809 3540.4809 + 3000 6.7523294e-08 -2212.8269 -2212.8269 -3540.3781 3540.3781 + 3010 2.8994981e-07 -2212.827 -2212.827 -3540.4676 3540.4676 + 3020 3.510261e-08 -2212.8271 -2212.8271 -3540.1321 3540.1321 + 3030 7.3206587e-09 -2212.8271 -2212.8271 -3540.113 3540.113 + 3040 3.7709388e-08 -2212.8272 -2212.8272 -3540.033 3540.033 + 3048 1.2552992e-07 -2212.8272 -2212.8272 -3539.7333 3539.7333 +Loop time of 0.195716 on 1 procs for 198 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.76298089 -2212.82720184 -2212.82721253 + Force two-norm initial, final = 1.10218 0.00991086 + Force max component initial, final = 0.243689 0.000764141 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 198 198 + +Pair time (%) = 0.179228 (91.5756) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00159526 (0.815089) +Outpt time (%) = 0.00124979 (0.638574) +Other time (%) = 0.0136428 (6.97071) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14246 ave 14246 max 14246 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14246 +Ave neighs/atom = 27.8787 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 3048 0 -2212.8272 -2212.8272 -3539.7333 3539.7333 + 3050 2.8506689e-15 -2212.8272 -2212.8272 -3539.7333 3539.7333 + 3060 1.4957316e-13 -2212.8272 -2212.8272 -3539.7333 3539.7333 + 3070 1.4028572e-12 -2212.8272 -2212.8272 -3539.7333 3539.7333 + 3080 6.4845726e-12 -2212.8272 -2212.8272 -3539.7333 3539.7333 + 3090 3.4552569e-11 -2212.8272 -2212.8272 -3539.7332 3539.7332 + 3100 1.3374305e-10 -2212.8272 -2212.8272 -3539.7329 3539.7329 + 3110 6.4760731e-10 -2212.8272 -2212.8272 -3539.7312 3539.7312 + 3115 1.2097023e-09 -2212.8272 -2212.8272 -3539.7293 3539.7293 +Loop time of 0.0674729 on 1 procs for 67 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.82721253 -2212.82721314 -2212.82721322 + Force two-norm initial, final = 0.0100874 0.00999068 + Force max component initial, final = 0.000875964 0.000863406 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 67 67 + +Pair time (%) = 0.0617516 (91.5206) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000549316 (0.814129) +Outpt time (%) = 0.000459433 (0.680914) +Other time (%) = 0.00471258 (6.9844) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14250 ave 14250 max 14250 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14250 +Ave neighs/atom = 27.8865 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2900 0 -2213.3262 -2213.3262 -3389.4062 3389.4062 + 2910 5.9991503e-11 -2213.3262 -2213.3262 -3389.4061 3389.4061 + 2920 6.5775441e-10 -2213.3262 -2213.3262 -3389.4054 3389.4054 + 2930 3.2112495e-09 -2213.3262 -2213.3262 -3389.4021 3389.4021 + 2940 1.7248963e-08 -2213.3262 -2213.3262 -3389.3845 3389.3845 + 2950 6.764087e-08 -2213.3263 -2213.3263 -3389.3202 3389.3202 + 2960 3.1710654e-07 -2213.3264 -2213.3264 -3388.9968 3388.9968 + 2970 1.0803082e-06 -2213.3269 -2213.3269 -3387.915 3387.915 + 2980 3.1663785e-06 -2213.3283 -2213.3283 -3383.9522 3383.9522 + 2990 5.7913122e-06 -2213.3306 -2213.3306 -3384.0264 3384.0264 + 3000 1.0918104e-05 -2213.3353 -2213.3353 -3382.2259 3382.2259 + 3010 5.5366342e-07 -2213.3371 -2213.3371 -3380.4443 3380.4443 + 3020 8.0612635e-08 -2213.3373 -2213.3373 -3383.4244 3383.4244 + 3030 1.1962461e-07 -2213.3374 -2213.3374 -3383.5351 3383.5351 + 3040 1.2661151e-08 -2213.3374 -2213.3374 -3383.3305 3383.3305 + 3050 2.3666466e-08 -2213.3374 -2213.3374 -3383.4909 3383.4909 + 3052 3.1581381e-08 -2213.3374 -2213.3374 -3383.4589 3383.4589 +Loop time of 0.152909 on 1 procs for 152 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.3262134 -2213.33737531 -2213.33737831 + Force two-norm initial, final = 0.263548 0.00525831 + Force max component initial, final = 0.043439 0.000504567 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 152 152 + +Pair time (%) = 0.139029 (90.9227) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00123119 (0.80518) +Outpt time (%) = 0.000988483 (0.646452) +Other time (%) = 0.0116603 (7.62567) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 3052 0 -2213.3374 -2213.3374 -3383.4589 3383.4589 + 3053 1.9365056e-16 -2213.3374 -2213.3374 -3383.4589 3383.4589 +Loop time of 0.0020771 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737831 -2213.33737831 -2213.33737831 + Force two-norm initial, final = 0.00525831 0.00525831 + Force max component initial, final = 0.000504567 0.000504567 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185108 (89.1185) +Neigh time (%) = 0 (0) +Comm time (%) = 1.45435e-05 (0.700184) +Outpt time (%) = 0 (0) +Other time (%) = 0.000211477 (10.1814) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2950 0 -2213.3243 -2213.3243 -3390.9473 3390.9473 + 2960 1.184482e-10 -2213.3243 -2213.3243 -3390.9472 3390.9472 + 2970 1.2986599e-09 -2213.3243 -2213.3243 -3390.9464 3390.9464 + 2980 6.3397771e-09 -2213.3243 -2213.3243 -3390.9427 3390.9427 + 2990 3.4039953e-08 -2213.3243 -2213.3243 -3390.9229 3390.9229 + 3000 1.3328801e-07 -2213.3243 -2213.3243 -3390.8507 3390.8507 + 3010 6.2010031e-07 -2213.3246 -2213.3246 -3390.4858 3390.4858 + 3020 2.0510181e-06 -2213.3255 -2213.3255 -3389.2402 3389.2402 + 3030 4.7691708e-06 -2213.3275 -2213.3275 -3384.3457 3384.3457 + 3040 6.5801376e-06 -2213.33 -2213.33 -3383.6828 3383.6828 + 3050 1.0950952e-05 -2213.3349 -2213.3349 -3381.8089 3381.8089 + 3060 1.5763877e-06 -2213.3369 -2213.3369 -3383.7634 3383.7634 + 3070 1.7574687e-07 -2213.337 -2213.337 -3383.4546 3383.4546 + 3080 3.5316683e-07 -2213.3371 -2213.3371 -3383.4189 3383.4189 + 3090 4.7320042e-08 -2213.3373 -2213.3373 -3383.3601 3383.3601 + 3100 1.2395149e-08 -2213.3373 -2213.3373 -3383.4087 3383.4087 + 3110 4.9636984e-08 -2213.3373 -2213.3373 -3383.3937 3383.3937 + 3120 1.1899935e-07 -2213.3374 -2213.3374 -3383.3788 3383.3788 + 3125 3.1641557e-08 -2213.3374 -2213.3374 -3383.4002 3383.4002 +Loop time of 0.171276 on 1 procs for 175 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.32425052 -2213.33737124 -2213.33737471 + Force two-norm initial, final = 0.370323 0.00545406 + Force max component initial, final = 0.0384054 0.000453125 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 175 175 + +Pair time (%) = 0.154355 (90.1205) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00139642 (0.815302) +Outpt time (%) = 0.00110745 (0.64659) +Other time (%) = 0.0144174 (8.41764) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 3125 0 -2213.3374 -2213.3374 -3383.4002 3383.4002 + 3126 2.0833675e-16 -2213.3374 -2213.3374 -3383.4002 3383.4002 +Loop time of 0.00207901 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737471 -2213.33737471 -2213.33737471 + Force two-norm initial, final = 0.00545406 0.00545406 + Force max component initial, final = 0.000453125 0.000453125 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185227 (89.094) +Neigh time (%) = 0 (0) +Comm time (%) = 1.66893e-05 (0.802752) +Outpt time (%) = 0 (0) +Other time (%) = 0.000210047 (10.1032) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 3000 0 -2213.3211 -2213.3211 -3392.4563 3392.4563 + 3010 1.3626675e-10 -2213.3211 -2213.3211 -3392.4563 3392.4563 + 3020 1.4940133e-09 -2213.3211 -2213.3211 -3392.4553 3392.4553 + 3030 7.2932656e-09 -2213.3211 -2213.3211 -3392.4511 3392.4511 + 3040 3.9154112e-08 -2213.3211 -2213.3211 -3392.4283 3392.4283 + 3050 1.5323391e-07 -2213.3212 -2213.3212 -3392.3451 3392.3451 + 3060 7.1101167e-07 -2213.3215 -2213.3215 -3391.9246 3391.9246 + 3070 2.326522e-06 -2213.3225 -2213.3225 -3390.4871 3390.4871 + 3080 4.882061e-06 -2213.3245 -2213.3245 -3384.8546 3384.8546 + 3090 6.7174193e-06 -2213.3272 -2213.3272 -3384.4494 3384.4494 + 3100 1.4327697e-05 -2213.3338 -2213.3338 -3381.1908 3381.1908 + 3110 1.9900872e-06 -2213.3368 -2213.3368 -3383.5927 3383.5927 + 3120 2.0810268e-07 -2213.3368 -2213.3368 -3383.1998 3383.1998 + 3130 4.2449745e-07 -2213.337 -2213.337 -3383.3207 3383.3207 + 3140 9.9993671e-07 -2213.3372 -2213.3372 -3383.6979 3383.6979 + 3150 8.7628341e-09 -2213.3373 -2213.3373 -3383.4559 3383.4559 + 3160 3.9380468e-08 -2213.3374 -2213.3374 -3383.4155 3383.4155 + 3170 8.9346972e-09 -2213.3374 -2213.3374 -3383.3487 3383.3487 + 3172 2.6114415e-08 -2213.3374 -2213.3374 -3383.3759 3383.3759 +Loop time of 0.169301 on 1 procs for 172 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.32111072 -2213.33737674 -2213.33737958 + Force two-norm initial, final = 0.397202 0.00546314 + Force max component initial, final = 0.0607124 0.000459025 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 172 172 + +Pair time (%) = 0.152452 (90.0482) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00146413 (0.864808) +Outpt time (%) = 0.0011549 (0.682157) +Other time (%) = 0.0142295 (8.40487) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 3172 0 -2213.3374 -2213.3374 -3383.3759 3383.3759 + 3173 2.090311e-16 -2213.3374 -2213.3374 -3383.3759 3383.3759 +Loop time of 0.002141 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737958 -2213.33737958 -2213.33737958 + Force two-norm initial, final = 0.00546314 0.00546314 + Force max component initial, final = 0.000459025 0.000459025 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00192499 (89.9109) +Neigh time (%) = 0 (0) +Comm time (%) = 1.52588e-05 (0.712695) +Outpt time (%) = 0 (0) +Other time (%) = 0.000200748 (9.37639) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Loop time of 39.1789 on 1 procs for 22 steps with 511 atoms + +TAD stats: + NEB time (%) = 18.1759 (46.3922) + Dynamics time (%) = 0 (0) + Quench time (%) = 0 (0) + Comm time (%) = 0 (0) + Output time (%) = 0 (0) + Other time (%) = 21.0029 (53.6078) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 diff --git a/examples/tad/log.tad.18Feb13.linux.3 b/examples/tad/log.tad.18Feb13.linux.3 new file mode 100644 index 000000000..4180919a6 --- /dev/null +++ b/examples/tad/log.tad.18Feb13.linux.3 @@ -0,0 +1,114 @@ +LAMMPS (18 Feb 2013) +Running on 3 partitions of processors +Step CPU N M Status Barrier Margin t_lo delt_lo +1000 0.000 0 0 E 0.000 0.000 0.000 0.000 +1150 0.902 0 0 DF 2.957 0.000 0.000 17626.816 +1550 2.531 0 1 DF 0.510 0.049 0.000 1251.448 +1950 4.331 0 2 D 2.971 0.610 0.000 114049.225 +2350 6.048 0 3 D 0.510 0.867 0.000 3071.754 +2800 8.014 0 4 D 2.971 1.156 0.000 216085.667 +1550 8.014 1 1 E 0.510 0.000 1251.448 1251.448 +1600 8.570 1 0 DF 0.004 0.000 1251.448 50.293 +1650 8.933 1 1 D 0.510 0.716 1251.448 227.529 +1700 9.286 1 2 D 0.510 1.074 1251.448 341.298 +1600 9.286 2 0 E 0.004 0.000 1301.740 50.293 +1650 9.662 2 0 DF 0.510 0.000 1301.740 113.769 +1700 10.021 2 1 D 0.510 0.388 1301.740 227.536 +1750 10.376 2 2 D 0.510 0.582 1301.740 341.308 +1800 10.742 2 3 D 0.510 0.776 1301.740 455.073 +1850 11.102 2 4 D 0.510 0.970 1301.740 568.841 +1900 11.466 2 5 D 0.510 1.164 1301.740 682.598 +1650 11.466 3 0 E 0.510 0.000 1415.510 113.769 +1700 11.842 3 0 DF 0.000 0.000 1415.510 50.000 +1750 12.435 3 1 D 1.567 0.719 1415.510 1250.573 +1800 13.054 3 2 D 76.180 1.078 1415.510 31613081566057115238226786648460034882806574434213691392.000 +1700 13.054 4 0 E 0.000 0.000 1465.510 50.000 +1750 13.606 4 0 DF 0.002 0.000 1465.510 50.195 +1800 14.079 4 1 D 0.000 0.717 1465.510 100.004 +1850 14.544 4 2 D 0.000 1.075 1465.510 150.012 +1750 14.544 5 0 E 0.002 0.000 1515.705 50.195 +1800 14.920 5 0 DF 0.000 0.000 1515.705 50.000 +1850 15.398 5 1 D 0.000 0.719 1515.705 100.000 +1900 15.867 5 2 D 0.000 1.078 1515.705 150.001 +1800 15.867 6 0 E 0.000 0.000 1565.705 50.000 +1850 16.230 6 0 DF 0.510 0.000 1565.705 113.770 +1900 16.673 6 1 DF 0.000 0.388 1565.705 100.005 +1950 17.138 6 2 D 0.000 0.641 1565.705 150.005 +2000 17.603 6 3 D 0.000 0.855 1565.705 200.017 +2050 18.214 6 4 D 76.670 1.069 1565.705 116027362857509849655775788102251808311739383313088905216.000 +1900 18.214 7 1 E 0.000 0.000 1665.709 100.005 +1950 18.591 7 0 DF 0.000 0.000 1665.709 50.004 +2000 18.945 7 1 D 0.000 0.719 1665.709 100.000 +2050 19.313 7 2 D 0.000 1.078 1665.709 150.006 +1950 19.313 8 0 E 0.000 0.000 1715.714 50.004 +2000 19.674 8 0 DF 0.000 0.000 1715.714 50.001 +2050 20.019 8 1 D 0.000 0.719 1715.714 100.000 +2100 20.436 8 2 D 0.000 1.078 1715.714 150.002 +2000 20.436 9 0 E 0.000 0.000 1765.714 50.001 +2050 20.790 9 0 DF 0.000 0.000 1765.714 50.002 +2100 21.130 9 1 D 0.000 0.719 1765.714 100.000 +2150 21.476 9 2 D 0.000 1.078 1765.714 150.000 +2050 21.476 10 0 E 0.000 0.000 1815.716 50.002 +2100 21.834 10 0 DF 0.000 0.000 1815.716 50.001 +2150 22.180 10 1 D 0.000 0.719 1815.716 100.000 +2200 22.521 10 2 D 0.000 1.078 1815.716 150.000 +2100 22.521 11 0 E 0.000 0.000 1865.717 50.001 +2150 23.074 11 0 DF 0.002 0.000 1865.717 50.166 +2200 23.415 11 1 D 0.000 0.717 1865.717 100.005 +2250 23.770 11 2 D 0.000 1.076 1865.717 150.000 +2150 23.770 12 0 E 0.002 0.000 1915.884 50.166 +2200 24.329 12 0 DF 0.001 0.000 1915.884 50.116 +2250 24.668 12 1 D 0.000 0.718 1915.884 100.000 +2300 25.021 12 2 D 0.000 1.076 1915.884 150.000 +2200 25.021 13 0 E 0.001 0.000 1966.000 50.116 +2250 25.370 13 0 DF 0.000 0.000 1966.000 50.003 +2300 25.710 13 1 D 0.000 0.719 1966.000 100.005 +2350 26.056 13 2 D 0.000 1.078 1966.000 150.000 +2250 26.056 14 0 E 0.000 0.000 2016.003 50.003 +2300 26.442 14 0 DF 0.000 0.000 2016.003 50.000 +2350 26.776 14 1 D 0.000 0.719 2016.003 100.001 +2400 27.120 14 2 D 0.000 1.078 2016.003 150.002 +2300 27.120 15 0 E 0.000 0.000 2066.003 50.000 +2350 27.482 15 0 DF 0.000 0.000 2066.003 50.001 +2400 27.844 15 1 D 0.000 0.719 2066.003 100.003 +2450 28.218 15 2 D 0.000 1.078 2066.003 150.005 +2350 28.218 16 0 E 0.000 0.000 2116.004 50.001 +2400 28.576 16 0 DF 0.510 0.000 2116.004 113.775 +2450 28.924 16 1 DF 0.000 0.388 2116.004 100.008 +2500 29.288 16 2 D 0.000 0.641 2116.004 150.000 +2550 29.624 16 3 D 0.000 0.855 2116.004 200.019 +2600 29.970 16 4 D 0.000 1.069 2116.004 250.001 +2450 29.970 17 1 E 0.000 0.000 2216.012 100.008 +2500 30.362 17 0 DF 0.000 0.000 2216.012 50.003 +2550 30.703 17 1 D 0.000 0.719 2216.012 100.001 +2600 31.058 17 2 D 0.000 1.078 2216.012 150.004 +2500 31.058 18 0 E 0.000 0.000 2266.015 50.003 +2550 31.429 18 0 DF 0.000 0.000 2266.015 50.000 +2600 31.945 18 1 D 0.000 0.719 2266.015 100.006 +2650 32.294 18 2 D 0.000 1.078 2266.015 150.002 +2550 32.294 19 0 E 0.000 0.000 2316.015 50.000 +2600 32.648 19 0 DF 0.000 0.000 2316.015 50.000 +2650 32.990 19 1 D 0.000 0.719 2316.015 100.006 +2700 33.331 19 2 D 0.000 1.078 2316.015 150.003 +2600 33.331 20 0 E 0.000 0.000 2366.015 50.000 +2650 33.697 20 0 DF 0.000 0.000 2366.015 50.003 +2700 34.064 20 1 D 0.000 0.719 2366.015 100.010 +2750 34.409 20 2 D 0.000 1.078 2366.015 150.009 +2650 34.409 21 0 E 0.000 0.000 2416.018 50.003 +2700 34.903 21 0 DF 0.000 0.000 2416.018 50.003 +2750 35.250 21 1 D 0.000 0.719 2416.018 100.000 +2800 35.583 21 2 D 0.000 1.078 2416.018 150.000 +2700 35.583 22 0 E 0.000 0.000 2466.021 50.003 +2750 35.948 22 0 DF 0.000 0.000 2466.021 50.000 +2800 36.302 22 1 D 0.000 0.719 2466.021 100.005 +2850 36.675 22 2 D 0.000 1.078 2466.021 150.003 +2750 36.675 23 0 E 0.000 0.000 2516.021 50.000 +2800 37.028 23 0 DF 0.000 0.000 2516.021 50.003 +2850 37.359 23 1 D 0.000 0.719 2516.021 100.004 +2900 37.695 23 2 D 0.000 1.078 2516.021 150.010 +2800 37.695 24 0 E 0.000 0.000 2566.023 50.003 +2850 38.149 24 0 DF 0.510 0.000 2566.023 113.771 +2900 38.491 24 1 DF 0.000 0.388 2566.023 100.000 +2950 38.848 24 2 D 0.000 0.641 2566.023 150.000 +3000 39.198 24 3 D 0.000 0.855 2566.023 200.004 +Loop time of 39.1984 on 3 procs for 2000 steps with 511 atoms diff --git a/examples/tad/log.tad.2.18Feb13.linux.3 b/examples/tad/log.tad.2.18Feb13.linux.3 new file mode 100644 index 000000000..eb4004c51 --- /dev/null +++ b/examples/tad/log.tad.2.18Feb13.linux.3 @@ -0,0 +1,7814 @@ +LAMMPS (18 Feb 2013) +Processor partition = 2 +# temperature accelerated dynamics model for a single vacancy in bulk Si +# events occur when a neighboring atom diffuses to the vacant site +# run this on multiple partitions as +# mpirun -np 3 lmp_g++ -partition 3x1 -in in.tad + +units metal + +atom_style atomic +atom_modify map array +boundary p p p +atom_modify sort 0 0.0 + +# temperatures +variable tlo equal 1800.0 +variable thi equal 2400.0 + +# coordination number cutoff + +variable r equal 2.835 + +# minimization parameters + +variable etol equal 1.0e-5 +variable ftol equal 1.0e-5 +variable maxiter equal 100 +variable maxeval equal 100 +variable dmax equal 1.0e-1 + +# diamond unit cell + +variable a equal 5.431 +lattice custom $a a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25 +lattice custom 5.4310000000000000497 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25 +Lattice spacing in x,y,z = 5.431 5.431 5.431 + +region myreg block 0 4 0 4 0 4 +create_box 1 myreg +Created orthogonal box = (0 0 0) to (21.724 21.724 21.724) + 1 by 1 by 1 MPI processor grid +create_atoms 1 region myreg +Created 512 atoms + +mass 1 28.06 + +group Si type 1 +512 atoms in group Si + +velocity all create ${thi} 5287286 mom yes rot yes dist gaussian +velocity all create 2400 5287286 mom yes rot yes dist gaussian + +# make a vacancy + +group del id 300 +1 atoms in group del +delete_atoms group del +Deleted 1 atoms, new total = 511 + +pair_style sw +pair_coeff * * Si.sw Si + +thermo 10 + +fix 1 all nve +fix 2 all langevin ${thi} ${thi} 0.1 48278 +fix 2 all langevin 2400 ${thi} 0.1 48278 +fix 2 all langevin 2400 2400 0.1 48278 + +timestep 1.0e-3 +neighbor 1.0 bin +neigh_modify every 1 delay 10 check yes + +# equilibrate + +run 1000 +Memory usage per processor = 2.0318 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 2397.3877 -2211.666 0 -2053.6238 16437.395 + 10 1408.3954 -2139.6418 0 -2046.7966 19704.911 + 20 1093.6239 -2098.8191 0 -2026.7244 19039.499 + 30 1697.5623 -2125.7046 0 -2013.7967 14407.763 + 40 1432.3638 -2098.9446 0 -2004.5194 13762.586 + 50 1355.5121 -2075.899 0 -1986.54 15232.765 + 60 1740.8873 -2091.9136 0 -1977.1496 12856.126 + 70 1729.3154 -2080.3289 0 -1966.3278 13304.077 + 80 1544.9927 -2060.2808 0 -1958.4307 14545.574 + 90 1856.846 -2074.3867 0 -1951.9784 14679.213 + 100 1926.6837 -2075.6481 0 -1948.6359 15581.373 + 110 1952.0127 -2066.2941 0 -1937.6122 17867.407 + 120 2127.5273 -2070.5556 0 -1930.3033 18800.477 + 130 2263.2625 -2070.7786 0 -1921.5783 17480.258 + 140 2108.2074 -2055.1663 0 -1916.1876 18061.09 + 150 2108.0709 -2056.9914 0 -1918.0217 16185.697 + 160 2250.38 -2061.9776 0 -1913.6265 14775.208 + 170 2094.3406 -2051.5912 0 -1913.5267 15618.246 + 180 2133.2342 -2054.0585 0 -1913.43 14703.698 + 190 2167.8664 -2054.4793 0 -1911.5678 14412.634 + 200 2081.1592 -2044.2284 0 -1907.0328 16067.013 + 210 2193.7422 -2046.2424 0 -1901.6251 17491.305 + 220 2402.1726 -2058.7802 0 -1900.4225 16445.048 + 230 2236.7528 -2050.463 0 -1903.0103 15555.164 + 240 2073.9668 -2040.1169 0 -1903.3955 14943.188 + 250 2257.4854 -2050.8203 0 -1902.0008 15445.431 + 260 2315.568 -2051.1362 0 -1898.4877 16359.564 + 270 2262.0937 -2049.0576 0 -1899.9343 15948.584 + 280 2309.251 -2049.7917 0 -1897.5597 14754.994 + 290 2222.9618 -2047.2347 0 -1900.6911 14707.58 + 300 2150.8078 -2041.3575 0 -1899.5705 16172.518 + 310 2228.9047 -2040.8171 0 -1893.8817 17426.066 + 320 2376.2682 -2048.5423 0 -1891.8923 15802.606 + 330 2320.7227 -2042.4295 0 -1889.4413 16474.996 + 340 2310.4682 -2042.508 0 -1890.1957 16597.877 + 350 2466.8374 -2045.3922 0 -1882.7716 17771.513 + 360 2382.7707 -2044.9519 0 -1887.8733 16757.953 + 370 2318.9975 -2047.2097 0 -1894.3352 15267.698 + 380 2227.9435 -2038.9468 0 -1892.0748 15167.633 + 390 2241.238 -2035.6191 0 -1887.8707 16413.388 + 400 2298.3869 -2035.5143 0 -1883.9985 17573.361 + 410 2439.1094 -2041.2185 0 -1880.4259 17417.366 + 420 2438.0816 -2040.4181 0 -1879.6933 17000.799 + 430 2419.621 -2039.4524 0 -1879.9446 17277.841 + 440 2400.3962 -2036.392 0 -1878.1515 17353.749 + 450 2400.084 -2034.8541 0 -1876.6341 17301.395 + 460 2443.232 -2038.2591 0 -1877.1947 15880.125 + 470 2399.563 -2032.3026 0 -1874.117 14524.504 + 480 2379.1642 -2028.2813 0 -1871.4404 15080.571 + 490 2257.134 -2030.7105 0 -1881.9142 13267.538 + 500 2303.4365 -2033.254 0 -1881.4053 13303.626 + 510 2224.8834 -2029.9027 0 -1883.2324 15142.358 + 520 2259.6418 -2032.3898 0 -1883.4281 14426.825 + 530 2244.3528 -2036.563 0 -1888.6093 13611.835 + 540 2289.2186 -2033.577 0 -1882.6656 14593.524 + 550 2314.1805 -2030.4002 0 -1877.8432 16550.978 + 560 2434.1597 -2038.2171 0 -1877.7507 15320.174 + 570 2356.8023 -2033.9511 0 -1878.5843 15767.645 + 580 2448.0436 -2037.9988 0 -1876.6172 15958.914 + 590 2483.692 -2034.8435 0 -1871.1118 16533.816 + 600 2428.7684 -2032.2828 0 -1872.1719 17139.354 + 610 2369.1226 -2030.2599 0 -1874.081 15171.807 + 620 2351.8958 -2032.3817 0 -1877.3384 12759.907 + 630 2419.4363 -2037.1648 0 -1877.6691 12759.528 + 640 2306.8968 -2027.1601 0 -1875.0833 13699.543 + 650 2240.4669 -2023.1048 0 -1875.4073 14586.771 + 660 2303.5839 -2027.6735 0 -1875.8151 15077.465 + 670 2379.955 -2030.0505 0 -1873.1575 15633.06 + 680 2354.1404 -2030.6415 0 -1875.4502 16414.371 + 690 2427.7365 -2032.9922 0 -1872.9493 17097.223 + 700 2475.846 -2034.693 0 -1871.4786 18851.309 + 710 2456.3338 -2031.7442 0 -1869.8161 19487.645 + 720 2447.4768 -2037.4819 0 -1876.1377 17474.031 + 730 2435.1585 -2037.6942 0 -1877.162 16882.364 + 740 2391.3302 -2037.1798 0 -1879.5369 16071.534 + 750 2326.452 -2029.9922 0 -1876.6263 16117.229 + 760 2257.6714 -2022.4776 0 -1873.6458 17738.278 + 770 2371.2269 -2027.8008 0 -1871.4832 18100.791 + 780 2407.1838 -2030.3917 0 -1871.7037 17026.917 + 790 2367.9404 -2026.9448 0 -1870.8438 16038.578 + 800 2374.6123 -2033.0121 0 -1876.4713 14038.371 + 810 2424.6786 -2036.3506 0 -1876.5093 14206.078 + 820 2168.9017 -2026.7054 0 -1883.7256 16263.054 + 830 2323.0047 -2033.1056 0 -1879.967 17703.971 + 840 2498.7372 -2040.984 0 -1876.2606 17876.907 + 850 2460.7818 -2036.0467 0 -1873.8254 18545.104 + 860 2492.3205 -2034.6257 0 -1870.3253 19534.056 + 870 2575.2601 -2040.6532 0 -1870.8852 18719.18 + 880 2401.7961 -2030.4479 0 -1872.1151 17576.352 + 890 2386.7565 -2029.1495 0 -1871.8081 16681.21 + 900 2331.1129 -2028.8907 0 -1875.2175 14827.322 + 910 2414.7425 -2029.6198 0 -1870.4335 15192.331 + 920 2454.6751 -2027.6775 0 -1865.8587 15974.309 + 930 2428.2206 -2031.2363 0 -1871.1615 16206.415 + 940 2338.8519 -2027.1405 0 -1872.9572 15790.925 + 950 2342.8708 -2025.5463 0 -1871.0979 14662.456 + 960 2446.3658 -2027.9008 0 -1866.6298 16178.407 + 970 2479.8875 -2029.3424 0 -1865.8616 15827.32 + 980 2477.0203 -2028.29 0 -1864.9982 14789.439 + 990 2409.3478 -2024.9793 0 -1866.1486 14519.793 + 1000 2403.9699 -2022.9475 0 -1864.4714 15470.426 +Loop time of 2.29979 on 1 procs for 1000 steps with 511 atoms + +Pair time (%) = 2.21489 (96.3082) +Neigh time (%) = 0.0377162 (1.63998) +Comm time (%) = 0.00944972 (0.410894) +Outpt time (%) = 0.000857592 (0.0372899) +Other time (%) = 0.036881 (1.60366) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1021 ave 1021 max 1021 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 13046 ave 13046 max 13046 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 13046 +Ave neighs/atom = 25.5303 +Neighbor list builds = 56 +Dangerous builds = 0 + +# Eliminate COM motion +velocity all zero linear + +# only output atoms near vacancy + +compute coord all coord/atom $r +compute coord all coord/atom 2.8349999999999999645 + +#dump events all custom 1 dump.prd id type x y z +#dump_modify events thresh c_coord != 4 + +compute patom all pe/atom +compute pe all reduce sum c_patom +compute satom all stress/atom +compute str all reduce sum c_satom[1] c_satom[2] c_satom[3] +variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol) + +thermo_style custom step temp pe c_pe press v_press + +compute event all event/displace 1.0 + +unfix 1 +unfix 2 +fix 1 all nvt temp ${thi} ${thi} 0.1 +fix 1 all nvt temp 2400 ${thi} 0.1 +fix 1 all nvt temp 2400 2400 0.1 + +# tad nsteps nevent tlo thi delta_conf tmax compute +# [min etol ftol niter neval] +# [neb etol_neb ftol_neb n1steps n2steps nevery] +# [min_style min_style] +# [neb_style min_style] +# [neb_log logfile] + +tad 2000 50 ${tlo} ${thi} 0.05 1.0 event min ${etol} ${ftol} ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb +tad 2000 50 1800 ${thi} 0.05 1.0 event min ${etol} ${ftol} ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb +tad 2000 50 1800 2400 0.05 1.0 event min ${etol} ${ftol} ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb +tad 2000 50 1800 2400 0.05 1.0 event min 1.0000000000000000818e-05 ${ftol} ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb +tad 2000 50 1800 2400 0.05 1.0 event min 1.0000000000000000818e-05 1.0000000000000000818e-05 ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb +tad 2000 50 1800 2400 0.05 1.0 event min 1.0000000000000000818e-05 1.0000000000000000818e-05 100 ${maxeval} neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb +tad 2000 50 1800 2400 0.05 1.0 event min 1.0000000000000000818e-05 1.0000000000000000818e-05 100 100 neb 0.0 0.01 200 200 20 min_style cg neb_style fire neb_log log.neb +Memory usage per processor = 4.43506 Mbytes +Step Temp PotEng pe Press press + 1000 2402.628 -2022.9475 -2022.9475 15461.21 -15461.21 + 1010 2402.628 -2209.0552 -2209.0552 13124.77 -13124.77 + 1020 2402.628 -2213.2419 -2213.2419 13109.348 -13109.348 + 1022 2402.628 -2213.2803 -2213.2803 13111.643 -13111.643 +Loop time of 0.056566 on 1 procs for 22 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2022.94753371 -2213.26863148 -2213.28029768 + Force two-norm initial, final = 70.3784 0.377272 + Force max component initial, final = 5.75308 0.037084 + Final line search alpha, max atom move = 0.0625 0.00231775 + Iterations, force evaluations = 22 50 + +Pair time (%) = 2.26885 (4010.98) +Neigh time (%) = 0.039026 (68.992) +Comm time (%) = 0.00990248 (17.5061) +Outpt time (%) = 0.000991583 (1.75297) +Other time (%) = -2.2622 (-3999.23) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 2 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1000 2402.628 -2022.9475 -2022.9475 15461.21 -15461.21 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1150 0 -2210.3277 -2210.3277 -2894.1659 2894.1659 + 1160 5.0093068e-10 -2210.3277 -2210.3277 -2894.1654 2894.1654 + 1170 5.492482e-09 -2210.3277 -2210.3277 -2894.16 2894.16 + 1180 2.6823132e-08 -2210.3277 -2210.3277 -2894.1364 2894.1364 + 1190 1.442462e-07 -2210.3278 -2210.3278 -2894.0072 2894.0072 + 1200 5.6941397e-07 -2210.3281 -2210.3281 -2893.536 2893.536 + 1210 2.7286163e-06 -2210.3293 -2210.3293 -2891.1444 2891.1444 + 1220 1.0300063e-05 -2210.3333 -2210.3333 -2882.8466 2882.8466 + 1230 2.2971017e-05 -2210.3423 -2210.3423 -2854.7405 2854.7405 + 1240 3.2808569e-05 -2210.3552 -2210.3552 -2871.9077 2871.9077 + 1250 3.594707e-05 -2210.3722 -2210.3722 -2874.7238 2874.7238 + 1260 7.8610014e-06 -2210.3556 -2210.3556 -2950.2634 2950.2634 + 1270 3.1033339e-05 -2210.3775 -2210.3775 -2881.0128 2881.0128 + 1280 1.6885339e-05 -2210.3769 -2210.3769 -2862.6994 2862.6994 + 1290 3.2733191e-05 -2210.3788 -2210.3788 -2904.9865 2904.9865 + 1300 1.3276349e-06 -2210.3607 -2210.3607 -2958.8904 2958.8904 + 1310 1.1298436e-06 -2210.3638 -2210.3638 -2954.6686 2954.6686 + 1320 1.2250413e-06 -2210.3708 -2210.3708 -2832.3221 2832.3221 + 1330 2.5638138e-06 -2210.3697 -2210.3697 -2830.5733 2830.5733 + 1340 2.6797373e-06 -2210.3797 -2210.3797 -2897.9275 2897.9275 + 1350 2.4291298e-06 -2210.3794 -2210.3794 -2901.6624 2901.6624 +Loop time of 0.203294 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2210.32771293 -2210.37997743 -2210.37935652 + Force two-norm initial, final = 0.761559 0.223978 + Force max component initial, final = 0.141109 0.115869 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.183693 (90.3584) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00160789 (0.790921) +Outpt time (%) = 0.00133705 (0.657693) +Other time (%) = 0.0166559 (8.19302) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14232 ave 14232 max 14232 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14232 +Ave neighs/atom = 27.8513 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1350 0 -2210.3794 -2210.3794 -2901.6624 2901.6624 + 1360 4.3328896e-11 -2210.3794 -2210.3794 -2901.6621 2901.6621 + 1370 4.7501887e-10 -2210.3794 -2210.3794 -2901.6594 2901.6594 + 1380 2.3179452e-09 -2210.3794 -2210.3794 -2901.6476 2901.6476 + 1390 1.242021e-08 -2210.3794 -2210.3794 -2901.5827 2901.5827 + 1400 4.8191864e-08 -2210.3794 -2210.3794 -2901.3472 2901.3472 + 1410 2.1536536e-07 -2210.3795 -2210.3795 -2900.1734 2900.1734 + 1420 5.8626989e-07 -2210.3798 -2210.3798 -2896.4038 2896.4038 + 1430 3.5192587e-07 -2210.38 -2210.38 -2884.9637 2884.9637 + 1440 2.434635e-07 -2210.38 -2210.38 -2890.6413 2890.6413 + 1450 3.4131704e-08 -2210.3798 -2210.3798 -2895.6337 2895.6337 + 1460 1.8638458e-08 -2210.3799 -2210.3799 -2893.6776 2893.6776 + 1470 2.5000627e-08 -2210.38 -2210.38 -2884.7585 2884.7585 + 1480 1.0199399e-07 -2210.38 -2210.38 -2891.0841 2891.0841 + 1490 4.0875406e-10 -2210.38 -2210.38 -2890.1409 2890.1409 + 1500 9.9083081e-09 -2210.38 -2210.38 -2887.758 2887.758 + 1510 3.400939e-08 -2210.38 -2210.38 -2888.871 2888.871 +Loop time of 0.160341 on 1 procs for 160 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2210.37935652 -2210.37998812 -2210.37999469 + Force two-norm initial, final = 0.223978 0.00662292 + Force max component initial, final = 0.115869 0.00339832 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 160 160 + +Pair time (%) = 0.147596 (92.0511) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00130224 (0.81217) +Outpt time (%) = 0.000999212 (0.623179) +Other time (%) = 0.0104439 (6.51357) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14232 ave 14232 max 14232 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14232 +Ave neighs/atom = 27.8513 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1550 0 -2213.2368 -2213.2368 -3396.2547 3396.2547 + 1560 1.9039633e-10 -2213.2368 -2213.2368 -3396.2547 3396.2547 + 1570 2.0876357e-09 -2213.2368 -2213.2368 -3396.254 3396.254 + 1580 1.0194865e-08 -2213.2368 -2213.2368 -3396.251 3396.251 + 1590 5.4833166e-08 -2213.2368 -2213.2368 -3396.2345 3396.2345 + 1600 2.1623698e-07 -2213.2369 -2213.2369 -3396.1746 3396.1746 + 1610 1.0396353e-06 -2213.2374 -2213.2374 -3395.8735 3395.8735 + 1620 3.9477339e-06 -2213.2391 -2213.2391 -3394.8687 3394.8687 + 1630 1.8936831e-05 -2213.2467 -2213.2467 -3391.2209 3391.2209 + 1640 5.0020717e-05 -2213.2672 -2213.2672 -3390.6889 3390.6889 + 1650 0.00010605104 -2213.3175 -2213.3175 -3385.7784 3385.7784 + 1660 6.5069812e-07 -2213.336 -2213.336 -3383.3143 3383.3143 + 1670 3.1350052e-07 -2213.3364 -2213.3364 -3383.8397 3383.8397 + 1680 1.0763366e-06 -2213.3369 -2213.3369 -3383.6793 3383.6793 + 1690 3.4333633e-08 -2213.3372 -2213.3372 -3383.4535 3383.4535 + 1700 2.6460074e-08 -2213.3373 -2213.3373 -3383.3317 3383.3317 + 1710 1.1436703e-07 -2213.3374 -2213.3374 -3383.3522 3383.3522 + 1716 9.6055846e-09 -2213.3374 -2213.3374 -3383.3875 3383.3875 +Loop time of 0.166742 on 1 procs for 166 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.23675492 -2213.3373777 -2213.33737924 + Force two-norm initial, final = 0.469509 0.00806101 + Force max component initial, final = 0.0569166 0.00101257 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 166 166 + +Pair time (%) = 0.146234 (87.7007) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0013082 (0.784568) +Outpt time (%) = 0.00106955 (0.641438) +Other time (%) = 0.0181303 (10.8733) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1716 0 -2213.3374 -2213.3374 -3383.3875 3383.3875 + 1717 4.5509861e-16 -2213.3374 -2213.3374 -3383.3875 3383.3875 +Loop time of 0.00216007 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737924 -2213.33737924 -2213.33737924 + Force two-norm initial, final = 0.00806101 0.00806101 + Force max component initial, final = 0.00101257 0.00101257 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185418 (85.8389) +Neigh time (%) = 0 (0) +Comm time (%) = 1.69277e-05 (0.783664) +Outpt time (%) = 0 (0) +Other time (%) = 0.000288963 (13.3775) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1950 0 -2210.3201 -2210.3201 -2984.6338 2984.6338 + 1960 1.5298925e-10 -2210.3201 -2210.3201 -2984.6341 2984.6341 + 1970 1.6774483e-09 -2210.3201 -2210.3201 -2984.637 2984.637 + 1980 8.1915809e-09 -2210.3201 -2210.3201 -2984.6498 2984.6498 + 1990 4.4043183e-08 -2210.3201 -2210.3201 -2984.7196 2984.7196 + 2000 1.736695e-07 -2210.3202 -2210.3202 -2984.9736 2984.9736 + 2010 8.2973006e-07 -2210.3206 -2210.3206 -2986.245 2986.245 + 2020 3.1280897e-06 -2210.3218 -2210.3218 -2990.4143 2990.4143 + 2030 1.0321813e-05 -2210.3256 -2210.3256 -3001.3547 3001.3547 + 2040 2.3571966e-05 -2210.3351 -2210.3351 -2984.4566 2984.4566 + 2050 6.5744893e-08 -2210.352 -2210.352 -2977.6133 2977.6133 + 2060 5.6793351e-06 -2210.3553 -2210.3553 -2968.6595 2968.6595 + 2070 1.7533506e-06 -2210.3578 -2210.3578 -2960.0547 2960.0547 + 2080 6.3990654e-06 -2210.3618 -2210.3618 -2953.2118 2953.2118 + 2090 1.2071723e-06 -2210.3625 -2210.3625 -2952.0833 2952.0833 + 2100 5.3510687e-09 -2210.3645 -2210.3645 -2942.6078 2942.6078 + 2110 3.1027508e-08 -2210.3646 -2210.3646 -2941.4323 2941.4323 + 2120 3.8245439e-07 -2210.3648 -2210.3648 -2940.2031 2940.2031 + 2130 1.6048232e-06 -2210.3657 -2210.3657 -2932.4563 2932.4563 + 2140 8.3390819e-08 -2210.3662 -2210.3662 -2927.144 2927.144 + 2150 1.1404807e-09 -2210.3665 -2210.3665 -2921.2368 2921.2368 +Loop time of 0.203044 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2210.32008705 -2210.36646754 -2210.36646754 + Force two-norm initial, final = 0.420868 0.0176185 + Force max component initial, final = 0.164469 0.00364235 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.184614 (90.9234) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00159168 (0.78391) +Outpt time (%) = 0.0013423 (0.661087) +Other time (%) = 0.0154955 (7.63162) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14222 ave 14222 max 14222 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14222 +Ave neighs/atom = 27.8317 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2150 0 -2210.3665 -2210.3665 -2921.2368 2921.2368 + 2160 2.6810817e-13 -2210.3665 -2210.3665 -2921.2368 2921.2368 + 2170 2.9399037e-12 -2210.3665 -2210.3665 -2921.2367 2921.2367 + 2180 1.4362192e-11 -2210.3665 -2210.3665 -2921.2367 2921.2367 + 2190 7.7377007e-11 -2210.3665 -2210.3665 -2921.2363 2921.2363 + 2200 3.0758214e-10 -2210.3665 -2210.3665 -2921.2347 2921.2347 + 2210 1.5285846e-09 -2210.3665 -2210.3665 -2921.2267 2921.2267 + 2220 6.9065397e-09 -2210.3665 -2210.3665 -2921.1925 2921.1925 + 2230 5.2984347e-08 -2210.3665 -2210.3665 -2920.8599 2920.8599 + 2240 9.1976987e-08 -2210.3665 -2210.3665 -2919.6703 2919.6703 + 2250 1.8852598e-07 -2210.3667 -2210.3667 -2915.7062 2915.7062 + 2260 8.4849705e-10 -2210.3667 -2210.3667 -2914.7636 2914.7636 + 2263 2.8403331e-09 -2210.3667 -2210.3667 -2914.7108 2914.7108 +Loop time of 0.116554 on 1 procs for 113 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2210.36646754 -2210.36667402 -2210.36667448 + Force two-norm initial, final = 0.0176185 0.00939525 + Force max component initial, final = 0.00364235 0.00201016 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 113 113 + +Pair time (%) = 0.105707 (90.6937) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000905275 (0.7767) +Outpt time (%) = 0.000733852 (0.629624) +Other time (%) = 0.00920773 (7.89996) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14230 ave 14230 max 14230 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14230 +Ave neighs/atom = 27.8474 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2350 0 -2213.3234 -2213.3234 -3384.2623 3384.2623 + 2360 2.4136758e-10 -2213.3234 -2213.3234 -3384.2623 3384.2623 + 2370 2.6463553e-09 -2213.3234 -2213.3234 -3384.2624 3384.2624 + 2380 1.291923e-08 -2213.3235 -2213.3235 -3384.2626 3384.2626 + 2390 6.9375585e-08 -2213.3235 -2213.3235 -3384.2642 3384.2642 + 2400 2.7177557e-07 -2213.3236 -2213.3236 -3384.2697 3384.2697 + 2410 1.2674913e-06 -2213.3242 -2213.3242 -3384.2942 3384.2942 + 2420 4.2353281e-06 -2213.326 -2213.326 -3384.3357 3384.3357 + 2430 1.0918189e-05 -2213.3304 -2213.3304 -3383.9338 3383.9338 + 2440 1.1142917e-05 -2213.3347 -2213.3347 -3383.3492 3383.3492 + 2450 5.3493734e-06 -2213.3357 -2213.3357 -3383.4646 3383.4646 + 2460 3.8701125e-06 -2213.3367 -2213.3367 -3384.1529 3384.1529 + 2470 6.3677933e-07 -2213.3371 -2213.3371 -3383.2689 3383.2689 + 2480 5.6946852e-07 -2213.3373 -2213.3373 -3383.4752 3383.4752 + 2490 1.358502e-07 -2213.3373 -2213.3373 -3383.3484 3383.3484 + 2500 1.4404824e-08 -2213.3373 -2213.3373 -3383.3376 3383.3376 + 2510 5.0415063e-08 -2213.3374 -2213.3374 -3383.3787 3383.3787 + 2520 8.3323473e-08 -2213.3374 -2213.3374 -3383.3002 3383.3002 + 2527 1.1571795e-08 -2213.3374 -2213.3374 -3383.4143 3383.4143 +Loop time of 0.178356 on 1 procs for 177 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.32344573 -2213.33738416 -2213.33738484 + Force two-norm initial, final = 0.528634 0.00481446 + Force max component initial, final = 0.0645651 0.000839477 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 177 177 + +Pair time (%) = 0.156353 (87.6637) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00140858 (0.789756) +Outpt time (%) = 0.00114131 (0.639906) +Other time (%) = 0.0194526 (10.9066) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2527 0 -2213.3374 -2213.3374 -3383.4143 3383.4143 + 2530 1.4610464e-15 -2213.3374 -2213.3374 -3383.4143 3383.4143 + 2540 4.3853458e-14 -2213.3374 -2213.3374 -3383.4143 3383.4143 + 2550 3.7656975e-13 -2213.3374 -2213.3374 -3383.4143 3383.4143 + 2560 1.7392829e-12 -2213.3374 -2213.3374 -3383.4143 3383.4143 + 2570 9.0265613e-12 -2213.3374 -2213.3374 -3383.4143 3383.4143 + 2580 3.5138681e-11 -2213.3374 -2213.3374 -3383.4142 3383.4142 + 2584 6.558358e-11 -2213.3374 -2213.3374 -3383.414 3383.414 +Loop time of 0.0581439 on 1 procs for 57 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738484 -2213.33738487 -2213.33738488 + Force two-norm initial, final = 0.00481446 0.00469678 + Force max component initial, final = 0.000839477 0.000834097 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 57 57 + +Pair time (%) = 0.050966 (87.655) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000470161 (0.808618) +Outpt time (%) = 0.000404835 (0.696264) +Other time (%) = 0.00630283 (10.8401) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2800 0 -2210.2791 -2210.2791 -2897.8685 2897.8685 + 2810 5.8798622e-10 -2210.2791 -2210.2791 -2897.8684 2897.8684 + 2820 6.4472498e-09 -2210.2791 -2210.2791 -2897.8673 2897.8673 + 2830 3.1492002e-08 -2210.2792 -2210.2792 -2897.8627 2897.8627 + 2840 1.6951856e-07 -2210.2792 -2210.2792 -2897.8377 2897.8377 + 2850 6.7193648e-07 -2210.2795 -2210.2795 -2897.7461 2897.7461 + 2860 3.2821348e-06 -2210.2811 -2210.2811 -2897.2741 2897.2741 + 2870 1.358526e-05 -2210.2862 -2210.2862 -2895.5205 2895.5205 + 2880 4.5479353e-05 -2210.3028 -2210.3028 -2886.963 2886.963 + 2890 4.8228066e-05 -2210.3217 -2210.3217 -2880.2603 2880.2603 + 2900 4.8688082e-05 -2210.3519 -2210.3519 -2890.1748 2890.1748 + 2910 2.1476452e-07 -2210.3545 -2210.3545 -2888.9476 2888.9476 + 2920 3.3235413e-06 -2210.3564 -2210.3564 -2888.4434 2888.4434 + 2930 8.7216506e-06 -2210.3617 -2210.3617 -2892.8658 2892.8658 + 2940 1.1224881e-08 -2210.3641 -2210.3641 -2895.4084 2895.4084 + 2950 5.423776e-07 -2210.3644 -2210.3644 -2895.3897 2895.3897 + 2960 1.1053915e-07 -2210.3648 -2210.3648 -2895.9001 2895.9001 + 2970 4.2797497e-08 -2210.3649 -2210.3649 -2896.0886 2896.0886 + 2980 4.9523656e-07 -2210.3652 -2210.3652 -2896.735 2896.735 + 2990 1.4667391e-06 -2210.366 -2210.366 -2898.7478 2898.7478 + 3000 2.0477083e-10 -2210.3666 -2210.3666 -2901.5784 2901.5784 +Loop time of 0.201283 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2210.27913224 -2210.36659674 -2210.36659674 + Force two-norm initial, final = 0.825083 0.0135736 + Force max component initial, final = 0.110945 0.00166236 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.185101 (91.9605) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0016067 (0.798231) +Outpt time (%) = 0.00133705 (0.664265) +Other time (%) = 0.0132384 (6.57702) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14230 ave 14230 max 14230 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14230 +Ave neighs/atom = 27.8474 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 3000 0 -2210.3666 -2210.3666 -2901.5784 2901.5784 + 3010 1.5913468e-13 -2210.3666 -2210.3666 -2901.5784 2901.5784 + 3020 1.7449696e-12 -2210.3666 -2210.3666 -2901.5784 2901.5784 + 3030 8.5246056e-12 -2210.3666 -2210.3666 -2901.5784 2901.5784 + 3040 4.5926453e-11 -2210.3666 -2210.3666 -2901.5787 2901.5787 + 3050 1.8254822e-10 -2210.3666 -2210.3666 -2901.5795 2901.5795 + 3060 9.0686196e-10 -2210.3666 -2210.3666 -2901.584 2901.584 + 3070 4.0615755e-09 -2210.3666 -2210.3666 -2901.6008 2901.6008 + 3080 2.621072e-08 -2210.3666 -2210.3666 -2901.7047 2901.7047 + 3090 5.7025655e-08 -2210.3666 -2210.3666 -2902.0006 2902.0006 + 3100 1.3012627e-07 -2210.3667 -2210.3667 -2903.1849 2903.1849 + 3105 4.2214234e-09 -2210.3667 -2210.3667 -2903.2252 2903.2252 +Loop time of 0.106131 on 1 procs for 105 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2210.36659674 -2210.3667094 -2210.36671018 + Force two-norm initial, final = 0.0135736 0.00748907 + Force max component initial, final = 0.00166236 0.000944124 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 105 105 + +Pair time (%) = 0.0978246 (92.1734) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000856876 (0.807376) +Outpt time (%) = 0.000659704 (0.621594) +Other time (%) = 0.00678992 (6.39768) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14230 ave 14230 max 14230 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14230 +Ave neighs/atom = 27.8474 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1600 0 -2213.3006 -2213.3006 -3388.355 3388.355 + 1610 2.7779183e-10 -2213.3006 -2213.3006 -3388.355 3388.355 + 1620 3.0457945e-09 -2213.3006 -2213.3006 -3388.3548 3388.3548 + 1630 1.4871079e-08 -2213.3006 -2213.3006 -3388.3542 3388.3542 + 1640 7.9910872e-08 -2213.3006 -2213.3006 -3388.351 3388.351 + 1650 3.1382436e-07 -2213.3007 -2213.3007 -3388.339 3388.339 + 1660 1.4821751e-06 -2213.3015 -2213.3015 -3388.2768 3388.2768 + 1670 5.1768016e-06 -2213.3037 -2213.3037 -3388.0415 3388.0415 + 1680 1.6640678e-05 -2213.3112 -2213.3112 -3386.7191 3386.7191 + 1690 2.2600571e-05 -2213.3203 -2213.3203 -3384.7529 3384.7529 + 1700 2.5542751e-05 -2213.3315 -2213.3315 -3382.8807 3382.8807 + 1710 1.46454e-06 -2213.3366 -2213.3366 -3381.6037 3381.6037 + 1720 2.473232e-07 -2213.3371 -2213.3371 -3383.3007 3383.3007 + 1730 4.1390719e-07 -2213.3373 -2213.3373 -3383.5444 3383.5444 + 1740 7.8365647e-08 -2213.3374 -2213.3374 -3383.3886 3383.3886 + 1750 8.1783151e-09 -2213.3374 -2213.3374 -3383.4095 3383.4095 + 1760 2.022227e-08 -2213.3374 -2213.3374 -3383.4041 3383.4041 + 1770 3.6247798e-09 -2213.3374 -2213.3374 -3383.4407 3383.4407 + 1772 1.1112911e-08 -2213.3374 -2213.3374 -3383.4174 3383.4174 +Loop time of 0.169733 on 1 procs for 172 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.30055148 -2213.33738589 -2213.33738741 + Force two-norm initial, final = 0.56712 0.00551351 + Force max component initial, final = 0.0597908 0.000425695 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 172 172 + +Pair time (%) = 0.151712 (89.383) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00135875 (0.80052) +Outpt time (%) = 0.00113368 (0.66792) +Other time (%) = 0.0155282 (9.1486) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1772 0 -2213.3374 -2213.3374 -3383.4174 3383.4174 + 1780 1.4702192e-14 -2213.3374 -2213.3374 -3383.4174 3383.4174 + 1790 1.8555136e-13 -2213.3374 -2213.3374 -3383.4174 3383.4174 + 1800 1.030477e-12 -2213.3374 -2213.3374 -3383.4174 3383.4174 + 1810 5.3161267e-12 -2213.3374 -2213.3374 -3383.4174 3383.4174 + 1820 2.2331734e-11 -2213.3374 -2213.3374 -3383.4172 3383.4172 + 1830 9.8493926e-11 -2213.3374 -2213.3374 -3383.4165 3383.4165 + 1840 3.4014429e-10 -2213.3374 -2213.3374 -3383.4138 3383.4138 + 1850 8.0593876e-10 -2213.3374 -2213.3374 -3383.4041 3383.4041 + 1860 1.2064644e-09 -2213.3374 -2213.3374 -3383.395 3383.395 + 1870 6.6794793e-10 -2213.3374 -2213.3374 -3383.3886 3383.3886 + 1880 3.3654233e-10 -2213.3374 -2213.3374 -3383.3905 3383.3905 + 1890 4.6293412e-11 -2213.3374 -2213.3374 -3383.3947 3383.3947 + 1900 5.2102963e-11 -2213.3374 -2213.3374 -3383.3933 3383.3933 + 1910 5.9924822e-11 -2213.3374 -2213.3374 -3383.3932 3383.3932 + 1920 5.5178222e-13 -2213.3374 -2213.3374 -3383.3952 3383.3952 + 1930 5.5250169e-12 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 1940 3.6549008e-12 -2213.3374 -2213.3374 -3383.3943 3383.3943 + 1950 3.1135e-14 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 1960 1.8634855e-13 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 1970 3.6527793e-15 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 1972 7.1489085e-15 -2213.3374 -2213.3374 -3383.3946 3383.3946 +Loop time of 0.196566 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2213.33738741 -2213.3373891 -2213.3373891 + Force two-norm initial, final = 0.00551351 6.27102e-06 + Force max component initial, final = 0.000425695 4.46243e-07 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.175596 (89.3318) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00159121 (0.809502) +Outpt time (%) = 0.00139499 (0.709678) +Other time (%) = 0.0179839 (9.14904) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1650 0 -2213.3239 -2213.3239 -3386.1773 3386.1773 + 1660 8.4288554e-11 -2213.3239 -2213.3239 -3386.1773 3386.1773 + 1670 9.2412998e-10 -2213.3239 -2213.3239 -3386.1771 3386.1771 + 1680 4.5112345e-09 -2213.3239 -2213.3239 -3386.176 3386.176 + 1690 2.4218115e-08 -2213.3239 -2213.3239 -3386.1702 3386.1702 + 1700 9.4752875e-08 -2213.324 -2213.324 -3386.1491 3386.1491 + 1710 4.3947393e-07 -2213.3242 -2213.3242 -3386.0424 3386.0424 + 1720 1.4330632e-06 -2213.3248 -2213.3248 -3385.6781 3385.6781 + 1730 3.4127464e-06 -2213.3262 -2213.3262 -3384.2913 3384.2913 + 1740 6.0615935e-06 -2213.3286 -2213.3286 -3384.7016 3384.7016 + 1750 1.3009955e-05 -2213.3346 -2213.3346 -3383.4657 3383.4657 + 1760 6.1818469e-07 -2213.3371 -2213.3371 -3382.5743 3382.5743 + 1770 7.0158382e-08 -2213.3373 -2213.3373 -3383.3865 3383.3865 + 1780 9.6043821e-08 -2213.3373 -2213.3373 -3383.4275 3383.4275 + 1790 4.4667814e-08 -2213.3374 -2213.3374 -3383.2649 3383.2649 + 1800 6.68214e-09 -2213.3374 -2213.3374 -3383.4224 3383.4224 + 1810 1.2685219e-08 -2213.3374 -2213.3374 -3383.4641 3383.4641 + 1820 6.4663926e-09 -2213.3374 -2213.3374 -3383.3597 3383.3597 + 1821 7.2438561e-09 -2213.3374 -2213.3374 -3383.3861 3383.3861 +Loop time of 0.169756 on 1 procs for 171 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.32390268 -2213.33738425 -2213.33738467 + Force two-norm initial, final = 0.312392 0.00278266 + Force max component initial, final = 0.0388695 0.000244585 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 171 171 + +Pair time (%) = 0.150218 (88.4904) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00136399 (0.803502) +Outpt time (%) = 0.00113249 (0.667127) +Other time (%) = 0.0170417 (10.0389) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1821 0 -2213.3374 -2213.3374 -3383.3861 3383.3861 + 1822 5.4230679e-17 -2213.3374 -2213.3374 -3383.3861 3383.3861 +Loop time of 0.00215316 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738467 -2213.33738467 -2213.33738467 + Force two-norm initial, final = 0.00278266 0.00278266 + Force max component initial, final = 0.000244585 0.000244585 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00184274 (85.583) +Neigh time (%) = 0 (0) +Comm time (%) = 1.62125e-05 (0.752962) +Outpt time (%) = 0 (0) +Other time (%) = 0.000294209 (13.664) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1700 0 -2213.2886 -2213.2886 -3394.8999 3394.8999 + 1710 1.7613681e-10 -2213.2886 -2213.2886 -3394.8999 3394.8999 + 1720 1.9312551e-09 -2213.2886 -2213.2886 -3394.8992 3394.8992 + 1730 9.4304188e-09 -2213.2887 -2213.2887 -3394.896 3394.896 + 1740 5.0701508e-08 -2213.2887 -2213.2887 -3394.8786 3394.8786 + 1750 1.9960212e-07 -2213.2888 -2213.2888 -3394.8154 3394.8154 + 1760 9.5251408e-07 -2213.2892 -2213.2892 -3394.4972 3394.4972 + 1770 3.5061247e-06 -2213.2907 -2213.2907 -3393.4306 3393.4306 + 1780 1.4986695e-05 -2213.2969 -2213.2969 -3389.484 3389.484 + 1790 3.6032459e-05 -2213.3117 -2213.3117 -3388.6901 3388.6901 + 1800 4.5308219e-05 -2213.3326 -2213.3326 -3383.9479 3383.9479 + 1810 1.2884592e-06 -2213.334 -2213.334 -3381.0288 3381.0288 + 1820 5.9737074e-07 -2213.3347 -2213.3347 -3382.5266 3382.5266 + 1830 2.5521865e-06 -2213.336 -2213.336 -3382.5658 3382.5658 + 1840 6.7042102e-08 -2213.3372 -2213.3372 -3382.4715 3382.4715 + 1850 1.9518672e-08 -2213.3373 -2213.3373 -3383.566 3383.566 + 1860 1.0711716e-07 -2213.3373 -2213.3373 -3383.44 3383.44 + 1870 9.7485898e-08 -2213.3374 -2213.3374 -3383.658 3383.658 + 1874 7.4500873e-09 -2213.3374 -2213.3374 -3383.4501 3383.4501 +Loop time of 0.173377 on 1 procs for 174 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.28864614 -2213.33738016 -2213.33738117 + Force two-norm initial, final = 0.451586 0.00499743 + Force max component initial, final = 0.0517507 0.000637952 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 174 174 + +Pair time (%) = 0.153516 (88.5446) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00141048 (0.813536) +Outpt time (%) = 0.001127 (0.650031) +Other time (%) = 0.0173235 (9.9918) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1874 0 -2213.3374 -2213.3374 -3383.4501 3383.4501 + 1875 1.7491189e-16 -2213.3374 -2213.3374 -3383.4501 3383.4501 +Loop time of 0.00213885 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738117 -2213.33738117 -2213.33738117 + Force two-norm initial, final = 0.00499743 0.00499743 + Force max component initial, final = 0.000637952 0.000637952 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185299 (86.6347) +Neigh time (%) = 0 (0) +Comm time (%) = 1.5974e-05 (0.746851) +Outpt time (%) = 0 (0) +Other time (%) = 0.00026989 (12.6184) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1650 0 -2213.2904 -2213.2904 -3383.9979 3383.9979 + 1660 3.2517147e-10 -2213.2904 -2213.2904 -3383.9979 3383.9979 + 1670 3.5652102e-09 -2213.2904 -2213.2904 -3383.9984 3383.9984 + 1680 1.7405659e-08 -2213.2904 -2213.2904 -3384.0002 3384.0002 + 1690 9.3486385e-08 -2213.2904 -2213.2904 -3384.0102 3384.0102 + 1700 3.6652147e-07 -2213.2906 -2213.2906 -3384.0463 3384.0463 + 1710 1.7159765e-06 -2213.2914 -2213.2914 -3384.2238 3384.2238 + 1720 5.8247643e-06 -2213.2939 -2213.2939 -3384.7656 3384.7656 + 1730 1.6631137e-05 -2213.3006 -2213.3006 -3386.0133 3386.0133 + 1740 2.6807636e-05 -2213.3107 -2213.3107 -3384.9084 3384.9084 + 1750 3.9587458e-05 -2213.33 -2213.33 -3384.1839 3384.1839 + 1760 3.7041901e-06 -2213.3353 -2213.3353 -3383.5466 3383.5466 + 1770 6.1399657e-07 -2213.3357 -2213.3357 -3383.6516 3383.6516 + 1780 1.1262592e-06 -2213.3363 -2213.3363 -3383.5599 3383.5599 + 1790 1.5962271e-07 -2213.337 -2213.337 -3383.7564 3383.7564 + 1800 4.0761305e-08 -2213.337 -2213.337 -3383.4078 3383.4078 + 1810 2.0660343e-07 -2213.3371 -2213.3371 -3383.386 3383.386 + 1820 4.1687831e-07 -2213.3373 -2213.3373 -3383.1483 3383.1483 + 1830 3.7670728e-09 -2213.3373 -2213.3373 -3383.4417 3383.4417 + 1832 6.269078e-09 -2213.3373 -2213.3373 -3383.4144 3383.4144 +Loop time of 0.180799 on 1 procs for 182 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29035342 -2213.33734399 -2213.33734465 + Force two-norm initial, final = 0.613581 0.00797302 + Force max component initial, final = 0.0647895 0.000620187 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 182 182 + +Pair time (%) = 0.160241 (88.6292) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00143266 (0.792403) +Outpt time (%) = 0.00119686 (0.661984) +Other time (%) = 0.0179288 (9.91645) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1832 0 -2213.3373 -2213.3373 -3383.4144 3383.4144 + 1833 4.4521665e-16 -2213.3373 -2213.3373 -3383.4144 3383.4144 +Loop time of 0.002141 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33734465 -2213.33734465 -2213.33734465 + Force two-norm initial, final = 0.00797302 0.00797302 + Force max component initial, final = 0.000620187 0.000620187 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00184917 (86.3697) +Neigh time (%) = 0 (0) +Comm time (%) = 1.71661e-05 (0.801782) +Outpt time (%) = 0 (0) +Other time (%) = 0.000274658 (12.8285) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1700 0 -2213.2885 -2213.2885 -3393.6273 3393.6273 + 1710 1.8382646e-10 -2213.2885 -2213.2885 -3393.6273 3393.6273 + 1720 2.0155899e-09 -2213.2885 -2213.2885 -3393.6268 3393.6268 + 1730 9.8427849e-09 -2213.2885 -2213.2885 -3393.6246 3393.6246 + 1740 5.2933121e-08 -2213.2885 -2213.2885 -3393.6129 3393.6129 + 1750 2.0863155e-07 -2213.2886 -2213.2886 -3393.57 3393.57 + 1760 1.0006021e-06 -2213.2891 -2213.2891 -3393.3541 3393.3541 + 1770 3.751598e-06 -2213.2907 -2213.2907 -3392.6264 3392.6264 + 1780 1.6772413e-05 -2213.2974 -2213.2974 -3389.7982 3389.7982 + 1790 3.6340272e-05 -2213.3116 -2213.3116 -3388.2367 3388.2367 + 1800 4.1383153e-05 -2213.3317 -2213.3317 -3384.1502 3384.1502 + 1810 2.1519776e-06 -2213.3343 -2213.3343 -3382.1291 3382.1291 + 1820 7.9907301e-07 -2213.3347 -2213.3347 -3382.8652 3382.8652 + 1830 2.8751616e-06 -2213.3362 -2213.3362 -3382.6943 3382.6943 + 1840 7.1102985e-08 -2213.3369 -2213.3369 -3383.4235 3383.4235 + 1850 4.610599e-08 -2213.337 -2213.337 -3383.4083 3383.4083 + 1860 3.7365457e-07 -2213.3371 -2213.3371 -3383.2976 3383.2976 + 1870 3.6682086e-07 -2213.3374 -2213.3374 -3383.6586 3383.6586 + 1880 1.5825736e-09 -2213.3374 -2213.3374 -3383.3225 3383.3225 + 1881 2.0878444e-09 -2213.3374 -2213.3374 -3383.3731 3383.3731 +Loop time of 0.179999 on 1 procs for 181 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.28850602 -2213.33738566 -2213.33738589 + Force two-norm initial, final = 0.461337 0.00365913 + Force max component initial, final = 0.0845325 0.00040908 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 181 181 + +Pair time (%) = 0.159722 (88.735) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00143743 (0.798575) +Outpt time (%) = 0.00120521 (0.669563) +Other time (%) = 0.0176342 (9.79681) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1881 0 -2213.3374 -2213.3374 -3383.3731 3383.3731 + 1882 9.3774045e-17 -2213.3374 -2213.3374 -3383.3731 3383.3731 +Loop time of 0.00213504 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738589 -2213.33738589 -2213.33738589 + Force two-norm initial, final = 0.00365913 0.00365913 + Force max component initial, final = 0.00040908 0.00040908 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185013 (86.6555) +Neigh time (%) = 0 (0) +Comm time (%) = 1.62125e-05 (0.759352) +Outpt time (%) = 0 (0) +Other time (%) = 0.000268698 (12.5851) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1750 0 -2213.2882 -2213.2882 -3394.5698 3394.5698 + 1760 1.774932e-10 -2213.2882 -2213.2882 -3394.5697 3394.5697 + 1770 1.9461491e-09 -2213.2882 -2213.2882 -3394.5691 3394.5691 + 1780 9.5037133e-09 -2213.2882 -2213.2882 -3394.5663 3394.5663 + 1790 5.1110445e-08 -2213.2883 -2213.2883 -3394.5512 3394.5512 + 1800 2.0146144e-07 -2213.2884 -2213.2884 -3394.4963 3394.4963 + 1810 9.6653637e-07 -2213.2888 -2213.2888 -3394.2201 3394.2201 + 1820 3.6306135e-06 -2213.2904 -2213.2904 -3393.293 3393.293 + 1830 1.6479396e-05 -2213.2969 -2213.2969 -3389.7731 3389.7731 + 1840 3.6945308e-05 -2213.3114 -2213.3114 -3388.3474 3388.3474 + 1850 4.1822303e-05 -2213.3316 -2213.3316 -3384.1539 3384.1539 + 1860 9.4257117e-07 -2213.3339 -2213.3339 -3380.3454 3380.3454 + 1870 5.1701159e-07 -2213.3349 -2213.3349 -3382.7389 3382.7389 + 1880 2.0407987e-06 -2213.3362 -2213.3362 -3382.3143 3382.3143 + 1890 4.1811427e-08 -2213.3372 -2213.3372 -3382.5545 3382.5545 + 1900 1.7530475e-08 -2213.3373 -2213.3373 -3383.4519 3383.4519 + 1910 1.1946411e-07 -2213.3373 -2213.3373 -3383.408 3383.408 + 1920 3.5342023e-09 -2213.3374 -2213.3374 -3383.2108 3383.2108 + 1922 6.6728658e-09 -2213.3374 -2213.3374 -3383.3465 3383.3465 +Loop time of 0.176228 on 1 procs for 172 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.28822947 -2213.33737189 -2213.33737263 + Force two-norm initial, final = 0.453321 0.00681964 + Force max component initial, final = 0.0773247 0.0007306 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 172 172 + +Pair time (%) = 0.152769 (86.6884) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00138092 (0.783599) +Outpt time (%) = 0.00115585 (0.655885) +Other time (%) = 0.0209219 (11.8721) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1922 0 -2213.3374 -2213.3374 -3383.3465 3383.3465 + 1923 3.2572381e-16 -2213.3374 -2213.3374 -3383.3465 3383.3465 +Loop time of 0.00220394 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737263 -2213.33737263 -2213.33737263 + Force two-norm initial, final = 0.00681964 0.00681964 + Force max component initial, final = 0.0007306 0.0007306 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00186896 (84.801) +Neigh time (%) = 0 (0) +Comm time (%) = 1.5974e-05 (0.724794) +Outpt time (%) = 0 (0) +Other time (%) = 0.000319004 (14.4743) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1800 0 -2213.2882 -2213.2882 -3395.5242 3395.5242 + 1810 1.7623222e-10 -2213.2882 -2213.2882 -3395.5242 3395.5242 + 1820 1.9323191e-09 -2213.2882 -2213.2882 -3395.5234 3395.5234 + 1830 9.4360814e-09 -2213.2882 -2213.2882 -3395.52 3395.52 + 1840 5.0744172e-08 -2213.2882 -2213.2882 -3395.5014 3395.5014 + 1850 1.9997618e-07 -2213.2883 -2213.2883 -3395.4337 3395.4337 + 1860 9.5854836e-07 -2213.2888 -2213.2888 -3395.0932 3395.0932 + 1870 3.5899885e-06 -2213.2903 -2213.2903 -3393.9527 3393.9527 + 1880 1.627482e-05 -2213.2968 -2213.2968 -3389.6857 3389.6857 + 1890 3.7301146e-05 -2213.3114 -2213.3114 -3388.4494 3388.4494 + 1900 4.1935908e-05 -2213.3317 -2213.3317 -3384.1455 3384.1455 + 1910 2.0627413e-06 -2213.3343 -2213.3343 -3381.7569 3381.7569 + 1920 8.3401267e-07 -2213.3347 -2213.3347 -3382.9585 3382.9585 + 1930 2.9324772e-06 -2213.3362 -2213.3362 -3382.4607 3382.4607 + 1940 8.4654282e-08 -2213.3369 -2213.3369 -3383.4349 3383.4349 + 1950 4.776711e-08 -2213.3369 -2213.3369 -3383.3978 3383.3978 + 1960 3.7560805e-07 -2213.3371 -2213.3371 -3383.2198 3383.2198 + 1970 3.7117247e-07 -2213.3374 -2213.3374 -3383.756 3383.756 + 1980 3.4049718e-09 -2213.3374 -2213.3374 -3383.2716 3383.2716 + 1981 4.2383146e-09 -2213.3374 -2213.3374 -3383.3553 3383.3553 +Loop time of 0.186222 on 1 procs for 181 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.28819682 -2213.33738529 -2213.33738567 + Force two-norm initial, final = 0.451708 0.00393386 + Force max component initial, final = 0.0699404 0.000473916 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 181 181 + +Pair time (%) = 0.160828 (86.3634) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00144529 (0.776113) +Outpt time (%) = 0.00122023 (0.655253) +Other time (%) = 0.0227289 (12.2053) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1981 0 -2213.3374 -2213.3374 -3383.3553 3383.3553 + 1982 1.0838361e-16 -2213.3374 -2213.3374 -3383.3553 3383.3553 +Loop time of 0.00213885 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738567 -2213.33738567 -2213.33738567 + Force two-norm initial, final = 0.00393386 0.00393386 + Force max component initial, final = 0.000473916 0.000473916 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00184822 (86.4118) +Neigh time (%) = 0 (0) +Comm time (%) = 1.5974e-05 (0.746851) +Outpt time (%) = 0 (0) +Other time (%) = 0.000274658 (12.8414) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1850 0 -2213.2899 -2213.2899 -3395.9363 3395.9363 + 1860 1.8824787e-10 -2213.2899 -2213.2899 -3395.9362 3395.9362 + 1870 2.0640471e-09 -2213.2899 -2213.2899 -3395.9353 3395.9353 + 1880 1.0078864e-08 -2213.2899 -2213.2899 -3395.9315 3395.9315 + 1890 5.4187895e-08 -2213.2899 -2213.2899 -3395.9106 3395.9106 + 1900 2.1333467e-07 -2213.29 -2213.29 -3395.8344 3395.8344 + 1910 1.0180321e-06 -2213.2905 -2213.2905 -3395.451 3395.451 + 1920 3.7473827e-06 -2213.2921 -2213.2921 -3394.1659 3394.1659 + 1930 1.6063922e-05 -2213.2984 -2213.2984 -3389.3693 3389.3693 + 1940 3.595212e-05 -2213.3125 -2213.3125 -3388.4214 3388.4214 + 1950 4.0353056e-05 -2213.3322 -2213.3322 -3384.0285 3384.0285 + 1960 2.0900944e-06 -2213.3344 -2213.3344 -3381.443 3381.443 + 1970 8.2510451e-07 -2213.3348 -2213.3348 -3382.9771 3382.9771 + 1980 2.8071336e-06 -2213.3362 -2213.3362 -3382.318 3382.318 + 1990 9.8665818e-08 -2213.3369 -2213.3369 -3383.4363 3383.4363 + 2000 4.6254698e-08 -2213.337 -2213.337 -3383.3877 3383.3877 + 2010 3.4776093e-07 -2213.3372 -2213.3372 -3383.1535 3383.1535 + 2020 3.4956322e-07 -2213.3374 -2213.3374 -3383.747 3383.747 + 2030 6.9913967e-09 -2213.3374 -2213.3374 -3383.2284 3383.2284 + 2031 8.4510543e-09 -2213.3374 -2213.3374 -3383.3431 3383.3431 +Loop time of 0.180184 on 1 procs for 181 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.28985688 -2213.33738481 -2213.33738545 + Force two-norm initial, final = 0.466853 0.00419611 + Force max component initial, final = 0.0685554 0.000580546 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 181 181 + +Pair time (%) = 0.159552 (88.5492) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00146699 (0.814161) +Outpt time (%) = 0.00121593 (0.674829) +Other time (%) = 0.0179496 (9.9618) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2031 0 -2213.3374 -2213.3374 -3383.3431 3383.3431 + 2032 1.2331587e-16 -2213.3374 -2213.3374 -3383.3431 3383.3431 +Loop time of 0.0021379 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738545 -2213.33738545 -2213.33738545 + Force two-norm initial, final = 0.00419611 0.00419611 + Force max component initial, final = 0.000580546 0.000580546 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00186181 (87.086) +Neigh time (%) = 0 (0) +Comm time (%) = 1.71661e-05 (0.802944) +Outpt time (%) = 0 (0) +Other time (%) = 0.000258923 (12.1111) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1900 0 -2213.2887 -2213.2887 -3394.8138 3394.8138 + 1910 1.7905479e-10 -2213.2887 -2213.2887 -3394.8137 3394.8137 + 1920 1.9632476e-09 -2213.2887 -2213.2887 -3394.813 3394.813 + 1930 9.5866134e-09 -2213.2887 -2213.2887 -3394.81 3394.81 + 1940 5.1540259e-08 -2213.2887 -2213.2887 -3394.7933 3394.7933 + 1950 2.0289485e-07 -2213.2888 -2213.2888 -3394.7326 3394.7326 + 1960 9.6795888e-07 -2213.2893 -2213.2893 -3394.4269 3394.4269 + 1970 3.5664973e-06 -2213.2908 -2213.2908 -3393.3985 3393.3985 + 1980 1.5846645e-05 -2213.2971 -2213.2971 -3389.5309 3389.5309 + 1990 3.9202197e-05 -2213.3125 -2213.3125 -3388.6849 3388.6849 + 2000 4.172563e-05 -2213.3326 -2213.3326 -3383.6198 3383.6198 + 2010 2.0082097e-06 -2213.3343 -2213.3343 -3381.4971 3381.4971 + 2020 9.110794e-07 -2213.3348 -2213.3348 -3382.8342 3382.8342 + 2030 3.0346665e-06 -2213.3363 -2213.3363 -3382.3681 3382.3681 + 2040 8.8951148e-08 -2213.3369 -2213.3369 -3383.212 3383.212 + 2050 3.1480074e-07 -2213.3371 -2213.3371 -3383.9076 3383.9076 + 2060 5.3605268e-08 -2213.3373 -2213.3373 -3383.7598 3383.7598 + 2070 2.3357824e-08 -2213.3373 -2213.3373 -3383.296 3383.296 + 2080 1.1139111e-07 -2213.3373 -2213.3373 -3383.6227 3383.6227 + 2087 1.9494699e-08 -2213.3373 -2213.3373 -3383.4073 3383.4073 +Loop time of 0.185696 on 1 procs for 187 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.28870784 -2213.33734852 -2213.33734994 + Force two-norm initial, final = 0.455311 0.0070539 + Force max component initial, final = 0.0524376 0.000475323 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 187 187 + +Pair time (%) = 0.164719 (88.7034) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00148201 (0.798084) +Outpt time (%) = 0.00120521 (0.649021) +Other time (%) = 0.01829 (9.84946) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2087 0 -2213.3373 -2213.3373 -3383.4073 3383.4073 + 2088 3.48486e-16 -2213.3373 -2213.3373 -3383.4073 3383.4073 +Loop time of 0.002141 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33734994 -2213.33734994 -2213.33734994 + Force two-norm initial, final = 0.0070539 0.0070539 + Force max component initial, final = 0.000475323 0.000475323 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.0018568 (86.7261) +Neigh time (%) = 0 (0) +Comm time (%) = 1.69277e-05 (0.790646) +Outpt time (%) = 0 (0) +Other time (%) = 0.000267267 (12.4833) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1700 0 -2213.3083 -2213.3083 -3384.0321 3384.0321 + 1710 1.5731887e-10 -2213.3083 -2213.3083 -3384.0321 3384.0321 + 1720 1.7248712e-09 -2213.3083 -2213.3083 -3384.0323 3384.0323 + 1730 8.4212867e-09 -2213.3083 -2213.3083 -3384.033 3384.033 + 1740 4.5239509e-08 -2213.3083 -2213.3083 -3384.0373 3384.0373 + 1750 1.7750749e-07 -2213.3084 -2213.3084 -3384.0529 3384.0529 + 1760 8.3420022e-07 -2213.3088 -2213.3088 -3384.129 3384.129 + 1770 2.8846365e-06 -2213.31 -2213.31 -3384.3554 3384.3554 + 1780 9.4000369e-06 -2213.3139 -2213.3139 -3384.7844 3384.7844 + 1790 1.706912e-05 -2213.321 -2213.321 -3383.9207 3383.9207 + 1800 2.5249069e-05 -2213.3324 -2213.3324 -3383.238 3383.238 + 1810 1.6751945e-06 -2213.3355 -2213.3355 -3384.0028 3384.0028 + 1820 6.8385236e-07 -2213.3358 -2213.3358 -3383.9163 3383.9163 + 1830 1.4873023e-06 -2213.3366 -2213.3366 -3383.62 3383.62 + 1840 5.2343858e-08 -2213.3371 -2213.3371 -3383.4586 3383.4586 + 1850 6.77409e-08 -2213.3372 -2213.3372 -3383.2543 3383.2543 + 1860 2.1331795e-07 -2213.3373 -2213.3373 -3383.3148 3383.3148 + 1870 1.4883088e-08 -2213.3373 -2213.3373 -3383.3886 3383.3886 + 1880 1.7248334e-08 -2213.3374 -2213.3374 -3383.4452 3383.4452 + 1882 2.2128494e-08 -2213.3374 -2213.3374 -3383.4331 3383.4331 +Loop time of 0.178704 on 1 procs for 182 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.3082919 -2213.33735691 -2213.33735809 + Force two-norm initial, final = 0.426782 0.00849827 + Force max component initial, final = 0.0429426 0.000694099 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 182 182 + +Pair time (%) = 0.159928 (89.493) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00146508 (0.819837) +Outpt time (%) = 0.00119638 (0.669478) +Other time (%) = 0.016115 (9.01768) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1882 0 -2213.3374 -2213.3374 -3383.4331 3383.4331 + 1883 5.0580924e-16 -2213.3374 -2213.3374 -3383.4331 3383.4331 +Loop time of 0.00213003 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33735809 -2213.33735809 -2213.33735809 + Force two-norm initial, final = 0.00849827 0.00849827 + Force max component initial, final = 0.000694099 0.000694099 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185108 (86.904) +Neigh time (%) = 0 (0) +Comm time (%) = 1.5974e-05 (0.749944) +Outpt time (%) = 0 (0) +Other time (%) = 0.000262976 (12.3461) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1750 0 -2213.3267 -2213.3267 -3384.6823 3384.6823 + 1760 5.4181076e-11 -2213.3267 -2213.3267 -3384.6823 3384.6823 + 1770 5.9404706e-10 -2213.3267 -2213.3267 -3384.6823 3384.6823 + 1780 2.900232e-09 -2213.3267 -2213.3267 -3384.6823 3384.6823 + 1790 1.5577952e-08 -2213.3267 -2213.3267 -3384.6819 3384.6819 + 1800 6.1095713e-08 -2213.3267 -2213.3267 -3384.6806 3384.6806 + 1810 2.8627467e-07 -2213.3269 -2213.3269 -3384.6735 3384.6735 + 1820 9.7657513e-07 -2213.3273 -2213.3273 -3384.6431 3384.6431 + 1830 2.9358374e-06 -2213.3285 -2213.3285 -3384.4605 3384.4605 + 1840 6.8184037e-06 -2213.3308 -2213.3308 -3384.4055 3384.4055 + 1850 1.4126718e-07 -2213.3335 -2213.3335 -3383.7913 3383.7913 + 1860 1.7006663e-06 -2213.3343 -2213.3343 -3383.7908 3383.7908 + 1870 1.2097303e-07 -2213.3361 -2213.3361 -3383.6149 3383.6149 + 1880 4.5578059e-09 -2213.3365 -2213.3365 -3383.5349 3383.5349 + 1890 3.1099048e-07 -2213.3366 -2213.3366 -3383.442 3383.442 + 1900 5.4670681e-09 -2213.337 -2213.337 -3383.3954 3383.3954 + 1910 1.904652e-07 -2213.3371 -2213.3371 -3383.4421 3383.4421 + 1920 2.728737e-08 -2213.3372 -2213.3372 -3383.4097 3383.4097 + 1930 1.3458873e-08 -2213.3373 -2213.3373 -3383.4043 3383.4043 + 1940 3.8934592e-08 -2213.3373 -2213.3373 -3383.407 3383.407 + 1950 1.3395187e-07 -2213.3373 -2213.3373 -3383.4021 3383.4021 +Loop time of 0.199142 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2213.32670816 -2213.33732473 -2213.33733405 + Force two-norm initial, final = 0.250461 0.0401254 + Force max component initial, final = 0.0268979 0.00257163 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.175105 (87.9299) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00157237 (0.789573) +Outpt time (%) = 0.00132895 (0.667336) +Other time (%) = 0.0211353 (10.6132) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1950 0 -2213.3373 -2213.3373 -3383.4021 3383.4021 + 1960 1.3906083e-12 -2213.3373 -2213.3373 -3383.4021 3383.4021 + 1970 1.5246029e-11 -2213.3373 -2213.3373 -3383.4021 3383.4021 + 1980 7.4415595e-11 -2213.3373 -2213.3373 -3383.4021 3383.4021 + 1990 3.992098e-10 -2213.3373 -2213.3373 -3383.4021 3383.4021 + 2000 1.5578861e-09 -2213.3373 -2213.3373 -3383.4021 3383.4021 + 2010 7.1268411e-09 -2213.3373 -2213.3373 -3383.4021 3383.4021 + 2020 2.1958198e-08 -2213.3373 -2213.3373 -3383.4017 3383.4017 + 2030 2.0907843e-08 -2213.3374 -2213.3374 -3383.3962 3383.3962 + 2040 2.1122635e-08 -2213.3374 -2213.3374 -3383.3963 3383.3963 + 2050 3.086201e-08 -2213.3374 -2213.3374 -3383.3894 3383.3894 + 2060 5.1052333e-07 -2213.3373 -2213.3373 -3383.3668 3383.3668 + 2070 0.0021983566 -2211.6158 -2211.6158 -3132.1562 3132.1562 + 2080 0.0010030576 -2213.3349 -2213.3349 -3383.0481 3383.0481 + 2090 4.3264695e-05 -2213.3356 -2213.3356 -3383.0445 3383.0445 + 2100 2.442377e-05 -2213.3371 -2213.3371 -3383.3193 3383.3193 + 2110 7.6810688e-05 -2213.3313 -2213.3313 -3382.6127 3382.6127 + 2120 0.00052340408 -2213.3362 -2213.3362 -3383.2404 3383.2404 + 2130 7.2230496e-05 -2213.3248 -2213.3248 -3381.466 3381.466 + 2140 2.7149688e-06 -2213.2944 -2213.2944 -3377.2844 3377.2844 + 2150 0.00059443483 -2213.1226 -2213.1226 -3352.4931 3352.4931 +Loop time of 0.200035 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2213.33733405 -2212.95704562 -2213.12260669 + Force two-norm initial, final = 0.0401254 3.95006 + Force max component initial, final = 0.00257163 0.214944 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.174461 (87.2151) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00157928 (0.789504) +Outpt time (%) = 0.00134778 (0.673772) +Other time (%) = 0.0226471 (11.3216) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1800 0 -2213.2525 -2213.2525 -3392.9731 3392.9731 + 1810 4.4985883e-10 -2213.2525 -2213.2525 -3392.9731 3392.9731 + 1820 4.9323663e-09 -2213.2525 -2213.2525 -3392.9733 3392.9733 + 1830 2.4082271e-08 -2213.2525 -2213.2525 -3392.9741 3392.9741 + 1840 1.2939735e-07 -2213.2526 -2213.2526 -3392.9783 3392.9783 + 1850 5.0822107e-07 -2213.2528 -2213.2528 -3392.9935 3392.9935 + 1860 2.3966695e-06 -2213.2539 -2213.2539 -3393.065 3393.065 + 1870 8.3735354e-06 -2213.2575 -2213.2575 -3393.2384 3393.2384 + 1880 2.566314e-05 -2213.2679 -2213.2679 -3392.8371 3392.8371 + 1890 5.1068342e-05 -2213.2849 -2213.2849 -3389.5957 3389.5957 + 1900 9.6529303e-07 -2213.3077 -2213.3077 -3387.3359 3387.3359 + 1910 1.2157692e-05 -2213.3136 -2213.3136 -3386.1323 3386.1323 + 1920 3.0494319e-05 -2213.3339 -2213.3339 -3383.6939 3383.6939 + 1930 2.6621489e-07 -2213.3356 -2213.3356 -3383.2501 3383.2501 + 1940 1.0940607e-06 -2213.3362 -2213.3362 -3383.377 3383.377 + 1950 2.4149185e-07 -2213.3363 -2213.3363 -3383.4466 3383.4466 + 1960 7.4881104e-08 -2213.3367 -2213.3367 -3383.3708 3383.3708 + 1970 2.5424309e-08 -2213.3367 -2213.3367 -3383.4288 3383.4288 + 1980 2.4678315e-07 -2213.3369 -2213.3369 -3383.4002 3383.4002 + 1990 6.0771676e-07 -2213.3372 -2213.3372 -3383.3921 3383.3921 + 2000 1.2605414e-09 -2213.3373 -2213.3373 -3383.4053 3383.4053 +Loop time of 0.200839 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2213.25247142 -2213.33728083 -2213.33728118 + Force two-norm initial, final = 0.721695 0.0131731 + Force max component initial, final = 0.09625 0.0011228 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.175102 (87.185) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00161171 (0.802488) +Outpt time (%) = 0.00134516 (0.669769) +Other time (%) = 0.0227807 (11.3427) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2000 0 -2213.3373 -2213.3373 -3383.4053 3383.4053 + 2010 1.4988181e-13 -2213.3373 -2213.3373 -3383.4053 3383.4053 + 2020 1.6434025e-12 -2213.3373 -2213.3373 -3383.4053 3383.4053 + 2030 8.025437e-12 -2213.3373 -2213.3373 -3383.4053 3383.4053 + 2040 4.3162629e-11 -2213.3373 -2213.3373 -3383.4053 3383.4053 + 2050 1.7020479e-10 -2213.3373 -2213.3373 -3383.4054 3383.4054 + 2060 8.1768741e-10 -2213.3373 -2213.3373 -3383.4059 3383.4059 + 2070 3.1082839e-09 -2213.3373 -2213.3373 -3383.4074 3383.4074 + 2080 1.4120787e-08 -2213.3373 -2213.3373 -3383.4121 3383.4121 + 2090 3.9795266e-08 -2213.3373 -2213.3373 -3383.4079 3383.4079 + 2100 1.0502164e-07 -2213.3374 -2213.3374 -3383.4002 3383.4002 + 2110 3.7862332e-08 -2213.3374 -2213.3374 -3383.3651 3383.3651 + 2120 4.8074438e-05 -2213.3142 -2213.3142 -3382.3105 3382.3105 + 2130 5.0141385e-05 -2213.2664 -2213.2664 -3373.0932 3373.0932 + 2140 6.5238623e-05 -2213.2793 -2213.2793 -3370.6102 3370.6102 + 2150 7.6103905e-05 -2213.3169 -2213.3169 -3383.6905 3383.6905 + 2160 3.3549338e-05 -2213.3236 -2213.3236 -3377.935 3377.935 + 2170 1.1486027e-05 -2213.3308 -2213.3308 -3382.5451 3382.5451 + 2180 1.1145424e-05 -2213.3343 -2213.3343 -3384.2057 3384.2057 + 2190 1.4109524e-05 -2213.337 -2213.337 -3384.121 3384.121 + 2200 2.2414997e-06 -2213.3372 -2213.3372 -3383.1497 3383.1497 +Loop time of 0.24141 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2213.33728118 -2213.33722327 -2213.33719181 + Force two-norm initial, final = 0.0131731 0.116641 + Force max component initial, final = 0.0011228 0.00928705 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.174086 (72.1122) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00159431 (0.660414) +Outpt time (%) = 0.00132823 (0.550197) +Other time (%) = 0.0644014 (26.6772) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1750 0 -2213.2325 -2213.2325 -3383.8766 3383.8766 + 1760 2.7616267e-10 -2213.2325 -2213.2325 -3383.8767 3383.8767 + 1770 3.027999e-09 -2213.2325 -2213.2325 -3383.8778 3383.8778 + 1780 1.4785943e-08 -2213.2325 -2213.2325 -3383.8826 3383.8826 + 1790 7.9499255e-08 -2213.2326 -2213.2326 -3383.9088 3383.9088 + 1800 3.1298337e-07 -2213.2327 -2213.2327 -3384.0044 3384.0044 + 1810 1.494469e-06 -2213.2334 -2213.2334 -3384.4834 3384.4834 + 1820 5.4648979e-06 -2213.2358 -2213.2358 -3386.0671 3386.0671 + 1830 2.1413301e-05 -2213.2453 -2213.2453 -3391.787 3391.787 + 1840 4.9124535e-05 -2213.2649 -2213.2649 -3393.3398 3393.3398 + 1850 0.00011651605 -2213.3176 -2213.3176 -3385.1453 3385.1453 + 1860 5.0035615e-07 -2213.3365 -2213.3365 -3383.4247 3383.4247 + 1870 1.9491807e-07 -2213.3368 -2213.3368 -3383.3753 3383.3753 + 1880 3.9286921e-07 -2213.337 -2213.337 -3383.3745 3383.3745 + 1890 3.3579645e-08 -2213.3372 -2213.3372 -3383.2569 3383.2569 + 1900 1.4973044e-08 -2213.3372 -2213.3372 -3383.3303 3383.3303 + 1910 1.1569344e-07 -2213.3373 -2213.3373 -3383.4368 3383.4368 + 1913 1.533903e-07 -2213.3373 -2213.3373 -3383.4036 3383.4036 +Loop time of 0.163834 on 1 procs for 163 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.23252773 -2213.33732116 -2213.33733231 + Force two-norm initial, final = 0.565454 0.00957009 + Force max component initial, final = 0.0740597 0.000785422 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 163 163 + +Pair time (%) = 0.143929 (87.8506) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00129771 (0.79209) +Outpt time (%) = 0.00105596 (0.644528) +Other time (%) = 0.0175512 (10.7128) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1913 0 -2213.3373 -2213.3373 -3383.4036 3383.4036 + 1920 3.2335153e-14 -2213.3373 -2213.3373 -3383.4036 3383.4036 + 1930 4.4652811e-13 -2213.3373 -2213.3373 -3383.4036 3383.4036 + 1940 2.6712539e-12 -2213.3373 -2213.3373 -3383.4036 3383.4036 + 1950 1.3502993e-11 -2213.3373 -2213.3373 -3383.4036 3383.4036 + 1960 5.9468046e-11 -2213.3373 -2213.3373 -3383.4036 3383.4036 + 1970 2.636778e-10 -2213.3373 -2213.3373 -3383.4036 3383.4036 + 1980 1.0992333e-09 -2213.3373 -2213.3373 -3383.4033 3383.4033 + 1990 4.6766816e-09 -2213.3373 -2213.3373 -3383.4021 3383.4021 + 2000 1.6632266e-08 -2213.3373 -2213.3373 -3383.3974 3383.3974 + 2010 4.8544209e-08 -2213.3374 -2213.3374 -3383.3875 3383.3875 + 2020 6.4104268e-12 -2213.3374 -2213.3374 -3383.3995 3383.3995 + 2030 2.685826e-10 -2213.3374 -2213.3374 -3383.3954 3383.3954 + 2040 3.6594936e-13 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 2050 1.6784142e-11 -2213.3374 -2213.3374 -3383.3947 3383.3947 + 2060 5.3185431e-11 -2213.3374 -2213.3374 -3383.3951 3383.3951 + 2070 1.1481825e-14 -2213.3374 -2213.3374 -3383.3947 3383.3947 + 2080 1.4340179e-12 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 2090 7.3026909e-12 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 2100 2.9789412e-14 -2213.3374 -2213.3374 -3383.3945 3383.3945 + 2110 6.1422901e-14 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 2113 6.6880161e-14 -2213.3374 -2213.3374 -3383.3946 3383.3946 +Loop time of 0.200194 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2213.33733231 -2213.3373891 -2213.3373891 + Force two-norm initial, final = 0.00957009 2.36789e-05 + Force max component initial, final = 0.000785422 1.66827e-06 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.174287 (87.059) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00161147 (0.804954) +Outpt time (%) = 0.00139189 (0.695269) +Other time (%) = 0.0229037 (11.4407) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1800 0 -2213.2985 -2213.2985 -3389.6701 3389.6701 + 1810 8.1696449e-11 -2213.2985 -2213.2985 -3389.6701 3389.6701 + 1820 8.9575901e-10 -2213.2985 -2213.2985 -3389.6699 3389.6699 + 1830 4.3740158e-09 -2213.2985 -2213.2985 -3389.6691 3389.6691 + 1840 2.3514738e-08 -2213.2986 -2213.2986 -3389.6646 3389.6646 + 1850 9.2567712e-08 -2213.2986 -2213.2986 -3389.6484 3389.6484 + 1860 4.4114984e-07 -2213.2988 -2213.2988 -3389.566 3389.566 + 1870 1.6200351e-06 -2213.2995 -2213.2995 -3389.2786 3389.2786 + 1880 6.9267142e-06 -2213.3022 -2213.3022 -3388.0439 3388.0439 + 1890 2.3081563e-05 -2213.3101 -2213.3101 -3387.0324 3387.0324 + 1900 3.7686381e-07 -2213.3215 -2213.3215 -3385.2957 3385.2957 + 1910 6.5779148e-06 -2213.3246 -2213.3246 -3385.0295 3385.0295 + 1920 1.559642e-05 -2213.3355 -2213.3355 -3383.5908 3383.5908 + 1930 9.1749027e-08 -2213.3364 -2213.3364 -3383.4101 3383.4101 + 1940 5.2092457e-07 -2213.3367 -2213.3367 -3383.3617 3383.3617 + 1950 1.3577236e-07 -2213.3368 -2213.3368 -3383.3976 3383.3976 + 1960 3.749618e-08 -2213.337 -2213.337 -3383.3972 3383.3972 + 1970 1.4688763e-08 -2213.337 -2213.337 -3383.4057 3383.4057 + 1980 1.4045464e-07 -2213.3371 -2213.3371 -3383.4033 3383.4033 + 1990 3.1618777e-07 -2213.3373 -2213.3373 -3383.4029 3383.4029 + 2000 1.1600895e-09 -2213.3373 -2213.3373 -3383.3983 3383.3983 +Loop time of 0.197562 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2213.29853768 -2213.3373398 -2213.33734011 + Force two-norm initial, final = 0.307551 0.0110391 + Force max component initial, final = 0.0277577 0.000865135 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.174895 (88.5266) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00160694 (0.813386) +Outpt time (%) = 0.00134611 (0.681362) +Other time (%) = 0.0197141 (9.9787) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2000 0 -2213.3373 -2213.3373 -3383.3983 3383.3983 + 2010 1.0525277e-13 -2213.3373 -2213.3373 -3383.3983 3383.3983 + 2020 1.1540241e-12 -2213.3373 -2213.3373 -3383.3983 3383.3983 + 2030 5.634758e-12 -2213.3373 -2213.3373 -3383.3983 3383.3983 + 2040 3.0281224e-11 -2213.3373 -2213.3373 -3383.3983 3383.3983 + 2050 1.1905129e-10 -2213.3373 -2213.3373 -3383.3984 3383.3984 + 2060 5.6383846e-10 -2213.3373 -2213.3373 -3383.3989 3383.3989 + 2070 2.0539566e-09 -2213.3373 -2213.3373 -3383.4006 3383.4006 + 2080 9.2583032e-09 -2213.3373 -2213.3373 -3383.4057 3383.4057 + 2089 1.5299626e-08 -2213.3374 -2213.3374 -3383.403 3383.403 +Loop time of 0.0884271 on 1 procs for 89 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33734011 -2213.33735017 -2213.33735125 + Force two-norm initial, final = 0.0110391 0.00665603 + Force max component initial, final = 0.000865135 0.000441733 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 89 89 + +Pair time (%) = 0.0783184 (88.5683) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000710249 (0.803203) +Outpt time (%) = 0.000539541 (0.610154) +Other time (%) = 0.00885892 (10.0183) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1850 0 -2213.2668 -2213.2668 -3393.1148 3393.1148 + 1860 1.9178452e-10 -2213.2668 -2213.2668 -3393.1148 3393.1148 + 1870 2.1028402e-09 -2213.2668 -2213.2668 -3393.1146 3393.1146 + 1880 1.0268807e-08 -2213.2668 -2213.2668 -3393.1137 3393.1137 + 1890 5.5220593e-08 -2213.2668 -2213.2668 -3393.1087 3393.1087 + 1900 2.1763423e-07 -2213.2669 -2213.2669 -3393.0906 3393.0906 + 1910 1.0423743e-06 -2213.2674 -2213.2674 -3392.9979 3392.9979 + 1920 3.8906985e-06 -2213.2691 -2213.2691 -3392.6656 3392.6656 + 1930 1.6155528e-05 -2213.2754 -2213.2754 -3391.0308 3391.0308 + 1940 3.9789193e-05 -2213.2892 -2213.2892 -3388.5847 3388.5847 + 1950 6.7339896e-07 -2213.3092 -2213.3092 -3386.5836 3386.5836 + 1960 1.1585091e-05 -2213.3147 -2213.3147 -3385.9282 3385.9282 + 1970 2.8000946e-05 -2213.3342 -2213.3342 -3383.7283 3383.7283 + 1980 5.0426962e-08 -2213.3358 -2213.3358 -3383.4542 3383.4542 + 1990 6.7466757e-07 -2213.3362 -2213.3362 -3383.4498 3383.4498 + 2000 2.0958369e-07 -2213.3364 -2213.3364 -3383.474 3383.474 + 2010 2.8819699e-08 -2213.3367 -2213.3367 -3383.4206 3383.4206 + 2020 1.9275226e-08 -2213.3368 -2213.3368 -3383.4409 3383.4409 + 2030 2.2717995e-07 -2213.3369 -2213.3369 -3383.4299 3383.4299 + 2040 5.3339255e-07 -2213.3372 -2213.3372 -3383.4059 3383.4059 + 2050 3.4693015e-08 -2213.3373 -2213.3373 -3383.3965 3383.3965 +Loop time of 0.195968 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2213.26677965 -2213.33728802 -2213.33729312 + Force two-norm initial, final = 0.471218 0.0108897 + Force max component initial, final = 0.0964744 0.000753178 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.175083 (89.3427) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00161481 (0.824016) +Outpt time (%) = 0.00132465 (0.675954) +Other time (%) = 0.0179455 (9.15737) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2050 0 -2213.3373 -2213.3373 -3383.3965 3383.3965 + 2060 1.024242e-13 -2213.3373 -2213.3373 -3383.3965 3383.3965 + 2070 1.1230932e-12 -2213.3373 -2213.3373 -3383.3965 3383.3965 + 2080 5.4858189e-12 -2213.3373 -2213.3373 -3383.3965 3383.3965 + 2090 2.9536608e-11 -2213.3373 -2213.3373 -3383.3966 3383.3966 + 2100 1.1704588e-10 -2213.3373 -2213.3373 -3383.3967 3383.3967 + 2110 5.7427498e-10 -2213.3373 -2213.3373 -3383.3975 3383.3975 + 2120 2.3986645e-09 -2213.3373 -2213.3373 -3383.4 3383.4 + 2130 1.4907906e-08 -2213.3373 -2213.3373 -3383.4079 3383.4079 + 2139 3.0144818e-08 -2213.3373 -2213.3373 -3383.4044 3383.4044 +Loop time of 0.0879011 on 1 procs for 89 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33729312 -2213.33731094 -2213.33731305 + Force two-norm initial, final = 0.0108897 0.0094118 + Force max component initial, final = 0.000753178 0.000604305 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 89 89 + +Pair time (%) = 0.0789642 (89.833) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000726938 (0.826995) +Outpt time (%) = 0.000527143 (0.599701) +Other time (%) = 0.0076828 (8.74028) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1800 0 -2213.3045 -2213.3045 -3397.6575 3397.6575 + 1810 1.3789873e-10 -2213.3045 -2213.3045 -3397.6573 3397.6573 + 1820 1.5119687e-09 -2213.3045 -2213.3045 -3397.6555 3397.6555 + 1830 7.3822813e-09 -2213.3046 -2213.3046 -3397.6479 3397.6479 + 1840 3.9672379e-08 -2213.3046 -2213.3046 -3397.6061 3397.6061 + 1850 1.5584463e-07 -2213.3046 -2213.3046 -3397.454 3397.454 + 1860 7.3731228e-07 -2213.305 -2213.305 -3396.6922 3396.6922 + 1870 2.5999041e-06 -2213.3062 -2213.3062 -3394.1846 3394.1846 + 1880 9.4383976e-06 -2213.3104 -2213.3104 -3385.4051 3385.4051 + 1890 2.4507641e-05 -2213.3202 -2213.3202 -3385.8815 3385.8815 + 1900 2.9298041e-05 -2213.3332 -2213.3332 -3384.8769 3384.8769 + 1910 9.343264e-07 -2213.336 -2213.336 -3388.2627 3388.2627 + 1920 1.1012718e-07 -2213.3368 -2213.3368 -3387.8022 3387.8022 + 1930 7.3638284e-07 -2213.3372 -2213.3372 -3382.6599 3382.6599 + 1940 8.368028e-08 -2213.3372 -2213.3372 -3381.3327 3381.3327 + 1950 4.4423763e-08 -2213.3373 -2213.3373 -3384.5657 3384.5657 + 1960 9.8981937e-08 -2213.3373 -2213.3373 -3382.55 3382.55 + 1970 2.2857223e-08 -2213.3374 -2213.3374 -3383.3043 3383.3043 + 1980 5.6675196e-08 -2213.3374 -2213.3374 -3383.8922 3383.8922 + 1987 4.6664832e-08 -2213.3374 -2213.3374 -3383.4113 3383.4113 +Loop time of 0.185138 on 1 procs for 187 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.30454791 -2213.33738473 -2213.33738595 + Force two-norm initial, final = 0.399572 0.00529531 + Force max component initial, final = 0.0884399 0.000362017 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 187 187 + +Pair time (%) = 0.164868 (89.0512) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00147223 (0.795209) +Outpt time (%) = 0.00119567 (0.645826) +Other time (%) = 0.0176024 (9.50774) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1987 0 -2213.3374 -2213.3374 -3383.4113 3383.4113 + 1988 1.9638524e-16 -2213.3374 -2213.3374 -3383.4113 3383.4113 +Loop time of 0.0021112 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738595 -2213.33738595 -2213.33738595 + Force two-norm initial, final = 0.00529531 0.00529531 + Force max component initial, final = 0.000362017 0.000362017 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00184822 (87.5438) +Neigh time (%) = 0 (0) +Comm time (%) = 1.62125e-05 (0.767928) +Outpt time (%) = 0 (0) +Other time (%) = 0.000246763 (11.6883) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1850 0 -2213.3051 -2213.3051 -3384.6926 3384.6926 + 1860 2.2026309e-10 -2213.3051 -2213.3051 -3384.6926 3384.6926 + 1870 2.4150624e-09 -2213.3051 -2213.3051 -3384.6926 3384.6926 + 1880 1.1792606e-08 -2213.3051 -2213.3051 -3384.6928 3384.6928 + 1890 6.339174e-08 -2213.3052 -2213.3052 -3384.6935 3384.6935 + 1900 2.4944746e-07 -2213.3053 -2213.3053 -3384.6962 3384.6962 + 1910 1.186355e-06 -2213.3059 -2213.3059 -3384.709 3384.709 + 1920 4.290202e-06 -2213.3077 -2213.3077 -3384.7429 3384.7429 + 1930 1.4826669e-05 -2213.3136 -2213.3136 -3384.7602 3384.7602 + 1940 2.2481867e-05 -2213.3214 -2213.3214 -3385.0949 3385.0949 + 1950 4.0524628e-07 -2213.3288 -2213.3288 -3383.5473 3383.5473 + 1960 3.5871254e-06 -2213.3306 -2213.3306 -3384.2575 3384.2575 + 1970 8.7880566e-06 -2213.3362 -2213.3362 -3383.4953 3383.4953 + 1980 1.1300848e-07 -2213.3368 -2213.3368 -3383.663 3383.663 + 1990 3.9126046e-07 -2213.337 -2213.337 -3383.4452 3383.4452 + 2000 8.0326881e-08 -2213.3371 -2213.3371 -3383.3704 3383.3704 + 2010 4.4603497e-08 -2213.3372 -2213.3372 -3383.4713 3383.4713 + 2020 1.1371976e-08 -2213.3372 -2213.3372 -3383.3986 3383.3986 + 2030 8.030194e-08 -2213.3372 -2213.3372 -3383.4319 3383.4319 + 2040 2.0007017e-07 -2213.3373 -2213.3373 -3383.4241 3383.4241 + 2050 1.0606066e-09 -2213.3374 -2213.3374 -3383.4012 3383.4012 +Loop time of 0.198935 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2213.30513354 -2213.33735395 -2213.33735423 + Force two-norm initial, final = 0.504994 0.0115915 + Force max component initial, final = 0.0723078 0.000901001 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.175213 (88.0754) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00159216 (0.800341) +Outpt time (%) = 0.00132751 (0.667311) +Other time (%) = 0.0208025 (10.4569) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2050 0 -2213.3374 -2213.3374 -3383.4012 3383.4012 + 2060 1.1604997e-13 -2213.3374 -2213.3374 -3383.4012 3383.4012 + 2070 1.2723638e-12 -2213.3374 -2213.3374 -3383.4012 3383.4012 + 2080 6.2113659e-12 -2213.3374 -2213.3374 -3383.4012 3383.4012 + 2090 3.3349207e-11 -2213.3374 -2213.3374 -3383.4012 3383.4012 + 2100 1.3056858e-10 -2213.3374 -2213.3374 -3383.4011 3383.4011 + 2110 6.0715199e-10 -2213.3374 -2213.3374 -3383.4007 3383.4007 + 2120 2.0118502e-09 -2213.3374 -2213.3374 -3383.3994 3383.3994 + 2130 5.2957628e-09 -2213.3374 -2213.3374 -3383.3945 3383.3945 + 2140 1.2981866e-08 -2213.3374 -2213.3374 -3383.3961 3383.3961 + 2145 2.2198235e-08 -2213.3374 -2213.3374 -3383.3982 3383.3982 +Loop time of 0.0939829 on 1 procs for 95 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33735423 -2213.33736794 -2213.33736963 + Force two-norm initial, final = 0.0115915 0.00485617 + Force max component initial, final = 0.000901001 0.000347963 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 95 95 + +Pair time (%) = 0.0837173 (89.0772) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000761032 (0.809756) +Outpt time (%) = 0.000595093 (0.633192) +Other time (%) = 0.00890946 (9.47987) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1900 0 -2213.2658 -2213.2658 -3391.3565 3391.3565 + 1910 1.0105859e-10 -2213.2658 -2213.2658 -3391.3565 3391.3565 + 1920 1.108104e-09 -2213.2658 -2213.2658 -3391.3564 3391.3564 + 1930 5.4121505e-09 -2213.2658 -2213.2658 -3391.356 3391.356 + 1940 2.9129062e-08 -2213.2658 -2213.2658 -3391.3538 3391.3538 + 1950 1.1521998e-07 -2213.2659 -2213.2659 -3391.3458 3391.3458 + 1960 5.6094395e-07 -2213.2662 -2213.2662 -3391.3051 3391.3051 + 1970 2.2380833e-06 -2213.2671 -2213.2671 -3391.1637 3391.1637 + 1980 1.2288612e-05 -2213.2718 -2213.2718 -3390.5339 3390.5339 + 1990 4.195964e-05 -2213.2866 -2213.2866 -3389.4403 3389.4403 + 2000 6.8471773e-07 -2213.3075 -2213.3075 -3387.0807 3387.0807 + 2010 1.2186703e-05 -2213.3133 -2213.3133 -3386.1121 3386.1121 + 2020 3.0677768e-05 -2213.3341 -2213.3341 -3383.752 3383.752 + 2030 4.6946048e-08 -2213.3358 -2213.3358 -3383.5559 3383.5559 + 2040 6.7897931e-07 -2213.3362 -2213.3362 -3383.4213 3383.4213 + 2050 2.0617284e-07 -2213.3364 -2213.3364 -3383.4287 3383.4287 + 2060 2.940899e-08 -2213.3367 -2213.3367 -3383.4607 3383.4607 + 2070 1.9463565e-08 -2213.3368 -2213.3368 -3383.4467 3383.4467 + 2080 2.3539723e-07 -2213.3369 -2213.3369 -3383.4281 3383.4281 + 2090 6.2044379e-07 -2213.3372 -2213.3372 -3383.4143 3383.4143 + 2100 1.481043e-09 -2213.3373 -2213.3373 -3383.4113 3383.4113 +Loop time of 0.193761 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2213.26583146 -2213.33728753 -2213.33728788 + Force two-norm initial, final = 0.342059 0.0109453 + Force max component initial, final = 0.0408205 0.000748566 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.175138 (90.3885) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00160098 (0.826265) +Outpt time (%) = 0.00133228 (0.687591) +Other time (%) = 0.0156901 (8.09765) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2100 0 -2213.3373 -2213.3373 -3383.4113 3383.4113 + 2110 1.0347368e-13 -2213.3373 -2213.3373 -3383.4113 3383.4113 + 2120 1.1345759e-12 -2213.3373 -2213.3373 -3383.4113 3383.4113 + 2130 5.5410221e-12 -2213.3373 -2213.3373 -3383.4113 3383.4113 + 2140 2.9814664e-11 -2213.3373 -2213.3373 -3383.4113 3383.4113 + 2150 1.1772809e-10 -2213.3373 -2213.3373 -3383.4113 3383.4113 + 2160 5.6999421e-10 -2213.3373 -2213.3373 -3383.4112 3383.4112 + 2170 2.1915876e-09 -2213.3373 -2213.3373 -3383.4108 3383.4108 + 2180 1.0434534e-08 -2213.3373 -2213.3373 -3383.409 3383.409 + 2190 3.639196e-08 -2213.3373 -2213.3373 -3383.4048 3383.4048 + 2195 6.9013979e-08 -2213.3373 -2213.3373 -3383.401 3383.401 +Loop time of 0.0928531 on 1 procs for 95 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33728788 -2213.33732456 -2213.33732961 + Force two-norm initial, final = 0.0109453 0.00832137 + Force max component initial, final = 0.000748566 0.000533858 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 95 95 + +Pair time (%) = 0.0839596 (90.422) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00076437 (0.823204) +Outpt time (%) = 0.000600338 (0.646546) +Other time (%) = 0.00752878 (8.10827) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1850 0 -2213.2261 -2213.2261 -3403.6123 3403.6123 + 1860 2.1446465e-10 -2213.2261 -2213.2261 -3403.6121 3403.6121 + 1870 2.3515185e-09 -2213.2261 -2213.2261 -3403.6104 3403.6104 + 1880 1.1483042e-08 -2213.2262 -2213.2262 -3403.6027 3403.6027 + 1890 6.1748941e-08 -2213.2262 -2213.2262 -3403.5608 3403.5608 + 1900 2.4329687e-07 -2213.2263 -2213.2263 -3403.4083 3403.4083 + 1910 1.1652553e-06 -2213.2269 -2213.2269 -3402.6418 3402.6418 + 1920 4.3581266e-06 -2213.2287 -2213.2287 -3400.0857 3400.0857 + 1930 1.9961784e-05 -2213.2368 -2213.2368 -3390.8335 3390.8335 + 1940 5.5562233e-05 -2213.2597 -2213.2597 -3390.5052 3390.5052 + 1950 0.00012121921 -2213.3164 -2213.3164 -3386.3664 3386.3664 + 1960 1.9399983e-06 -2213.3348 -2213.3348 -3381.5741 3381.5741 + 1970 5.5093686e-07 -2213.3353 -2213.3353 -3384.8396 3384.8396 + 1980 1.7670948e-06 -2213.3361 -2213.3361 -3383.9243 3383.9243 + 1990 1.323005e-07 -2213.3371 -2213.3371 -3381.4938 3381.4938 + 2000 2.8490521e-08 -2213.3371 -2213.3371 -3383.8648 3383.8648 + 2010 1.5269199e-07 -2213.3372 -2213.3372 -3383.5592 3383.5592 + 2020 7.0633386e-09 -2213.3373 -2213.3373 -3383.0802 3383.0802 + 2029 4.2502865e-08 -2213.3373 -2213.3373 -3383.4605 3383.4605 +Loop time of 0.178432 on 1 procs for 179 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.22614687 -2213.33732444 -2213.33732986 + Force two-norm initial, final = 0.498302 0.00859783 + Force max component initial, final = 0.055075 0.000570062 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 179 179 + +Pair time (%) = 0.158396 (88.7708) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00140953 (0.789954) +Outpt time (%) = 0.00113034 (0.633486) +Other time (%) = 0.0174966 (9.80575) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2029 0 -2213.3373 -2213.3373 -3383.4605 3383.4605 + 2030 5.1773025e-16 -2213.3373 -2213.3373 -3383.4605 3383.4605 +Loop time of 0.00240016 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33732986 -2213.33732986 -2213.33732986 + Force two-norm initial, final = 0.00859783 0.00859783 + Force max component initial, final = 0.000570062 0.000570062 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.0019989 (83.282) +Neigh time (%) = 0 (0) +Comm time (%) = 1.69277e-05 (0.705275) +Outpt time (%) = 0 (0) +Other time (%) = 0.000384331 (16.0127) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1900 0 -2213.2799 -2213.2799 -3383.5967 3383.5967 + 1910 1.0381572e-09 -2213.2799 -2213.2799 -3383.5968 3383.5968 + 1920 1.1382172e-08 -2213.2799 -2213.2799 -3383.598 3383.598 + 1930 5.5562089e-08 -2213.2799 -2213.2799 -3383.6034 3383.6034 + 1940 2.9823986e-07 -2213.2801 -2213.2801 -3383.633 3383.633 + 1950 1.1663696e-06 -2213.2806 -2213.2806 -3383.7399 3383.7399 + 1960 5.393638e-06 -2213.2832 -2213.2832 -3384.2605 3384.2605 + 1970 1.7284441e-05 -2213.2906 -2213.2906 -3385.7989 3385.7989 + 1980 3.1838986e-05 -2213.3043 -2213.3043 -3388.798 3388.798 + 1990 3.6856345e-05 -2213.3154 -2213.3154 -3386.4784 3386.4784 + 2000 1.6366631e-06 -2213.3265 -2213.3265 -3386.3952 3386.3952 + 2010 6.1431314e-06 -2213.3296 -2213.3296 -3384.3651 3384.3651 + 2020 5.9238067e-07 -2213.333 -2213.333 -3383.9873 3383.9873 + 2030 3.3279917e-06 -2213.3346 -2213.3346 -3384.1181 3384.1181 + 2040 6.1258087e-07 -2213.3349 -2213.3349 -3383.7016 3383.7016 + 2050 2.1491186e-06 -2213.3361 -2213.3361 -3383.498 3383.498 + 2060 1.7726033e-07 -2213.3371 -2213.3371 -3383.2659 3383.2659 + 2070 6.7732213e-08 -2213.3371 -2213.3371 -3383.5038 3383.5038 + 2080 3.3226473e-07 -2213.3372 -2213.3372 -3383.5866 3383.5866 + 2090 2.141833e-08 -2213.3373 -2213.3373 -3383.3395 3383.3395 + 2100 6.5561672e-08 -2213.3373 -2213.3373 -3383.3998 3383.3998 +Loop time of 0.197681 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2213.27987891 -2213.33731575 -2213.33732177 + Force two-norm initial, final = 1.09635 0.00983111 + Force max component initial, final = 0.107427 0.000754018 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.175369 (88.713) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00162721 (0.823148) +Outpt time (%) = 0.00134349 (0.679625) +Other time (%) = 0.0193415 (9.78418) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2100 0 -2213.3373 -2213.3373 -3383.3998 3383.3998 + 2110 8.34786e-14 -2213.3373 -2213.3373 -3383.3998 3383.3998 + 2120 9.1530262e-13 -2213.3373 -2213.3373 -3383.3998 3383.3998 + 2130 4.4693465e-12 -2213.3373 -2213.3373 -3383.3998 3383.3998 + 2140 2.402784e-11 -2213.3373 -2213.3373 -3383.3998 3383.3998 + 2150 9.4527302e-11 -2213.3373 -2213.3373 -3383.3998 3383.3998 + 2160 4.505991e-10 -2213.3373 -2213.3373 -3383.4 3383.4 + 2167 1.1108202e-09 -2213.3373 -2213.3373 -3383.4003 3383.4003 +Loop time of 0.0667078 on 1 procs for 67 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33732177 -2213.33732238 -2213.33732246 + Force two-norm initial, final = 0.00983111 0.00937293 + Force max component initial, final = 0.000754018 0.000697445 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 67 67 + +Pair time (%) = 0.0593133 (88.915) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000550032 (0.824538) +Outpt time (%) = 0.000397205 (0.59544) +Other time (%) = 0.00644732 (9.665) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1950 0 -2213.2898 -2213.2898 -3389.0679 3389.0679 + 1960 1.713558e-10 -2213.2898 -2213.2898 -3389.0679 3389.0679 + 1970 1.8788566e-09 -2213.2898 -2213.2898 -3389.0679 3389.0679 + 1980 9.1752714e-09 -2213.2898 -2213.2898 -3389.0677 3389.0677 + 1990 4.9346385e-08 -2213.2899 -2213.2899 -3389.067 3389.067 + 2000 1.9459024e-07 -2213.29 -2213.29 -3389.0643 3389.0643 + 2010 9.3412389e-07 -2213.2904 -2213.2904 -3389.0498 3389.0498 + 2020 3.5132504e-06 -2213.2919 -2213.2919 -3388.9919 3388.9919 + 2030 1.4359122e-05 -2213.2975 -2213.2975 -3388.5821 3388.5821 + 2040 2.8176757e-05 -2213.3073 -2213.3073 -3387.4111 3387.4111 + 2050 5.339469e-07 -2213.3202 -2213.3202 -3385.866 3385.866 + 2060 7.2828017e-06 -2213.3237 -2213.3237 -3385.1269 3385.1269 + 2070 1.7118655e-05 -2213.3354 -2213.3354 -3383.5502 3383.5502 + 2080 4.1656697e-08 -2213.3364 -2213.3364 -3383.4496 3383.4496 + 2090 4.5491551e-07 -2213.3367 -2213.3367 -3383.3372 3383.3372 + 2100 1.3374278e-07 -2213.3368 -2213.3368 -3383.3241 3383.3241 + 2110 2.4238374e-08 -2213.337 -2213.337 -3383.4247 3383.4247 + 2120 1.2988983e-08 -2213.337 -2213.337 -3383.3899 3383.3899 + 2130 1.4191512e-07 -2213.3371 -2213.3371 -3383.3975 3383.3975 + 2140 3.2223992e-07 -2213.3373 -2213.3373 -3383.4215 3383.4215 + 2150 7.8053625e-10 -2213.3373 -2213.3373 -3383.4186 3383.4186 +Loop time of 0.194623 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2213.28983178 -2213.33734072 -2213.33734093 + Force two-norm initial, final = 0.445414 0.00925575 + Force max component initial, final = 0.105566 0.00072048 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.174852 (89.8413) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00157714 (0.810356) +Outpt time (%) = 0.00135136 (0.694346) +Other time (%) = 0.0168426 (8.65396) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2150 0 -2213.3373 -2213.3373 -3383.4186 3383.4186 + 2160 7.3993461e-14 -2213.3373 -2213.3373 -3383.4186 3383.4186 + 2170 8.1131084e-13 -2213.3373 -2213.3373 -3383.4186 3383.4186 + 2180 3.96199e-12 -2213.3373 -2213.3373 -3383.4186 3383.4186 + 2190 2.1307719e-11 -2213.3373 -2213.3373 -3383.4185 3383.4185 + 2200 8.4037221e-11 -2213.3373 -2213.3373 -3383.4184 3383.4184 + 2210 4.0375e-10 -2213.3373 -2213.3373 -3383.4177 3383.4177 + 2220 1.5627578e-09 -2213.3373 -2213.3373 -3383.4154 3383.4154 + 2230 8.8161046e-09 -2213.3373 -2213.3373 -3383.4065 3383.4065 + 2239 1.5063443e-08 -2213.3374 -2213.3374 -3383.4034 3383.4034 +Loop time of 0.0877039 on 1 procs for 89 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33734093 -2213.33735046 -2213.33735151 + Force two-norm initial, final = 0.00925575 0.00661725 + Force max component initial, final = 0.00072048 0.00043371 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 89 89 + +Pair time (%) = 0.0789332 (89.9996) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000721931 (0.823146) +Outpt time (%) = 0.000532866 (0.607573) +Other time (%) = 0.00751591 (8.56963) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2000 0 -2213.2064 -2213.2064 -3397.8372 3397.8372 + 2010 6.4821489e-10 -2213.2064 -2213.2064 -3397.8372 3397.8372 + 2020 7.1073242e-09 -2213.2064 -2213.2064 -3397.8372 3397.8372 + 2030 3.4704894e-08 -2213.2064 -2213.2064 -3397.8371 3397.8371 + 2040 1.8656376e-07 -2213.2065 -2213.2065 -3397.8365 3397.8365 + 2050 7.3424672e-07 -2213.2069 -2213.2069 -3397.8341 3397.8341 + 2060 3.4940902e-06 -2213.2085 -2213.2085 -3397.8172 3397.8172 + 2070 1.2669119e-05 -2213.2139 -2213.2139 -3397.7017 3397.7017 + 2080 4.3972296e-05 -2213.2315 -2213.2315 -3396.1939 3396.1939 + 2090 7.0471086e-05 -2213.2554 -2213.2554 -3391.4548 3391.4548 + 2100 1.7427366e-06 -2213.29 -2213.29 -3388.4296 3388.4296 + 2110 1.9545717e-05 -2213.2996 -2213.2996 -3387.3889 3387.3889 + 2120 4.9933523e-05 -2213.3319 -2213.3319 -3383.8775 3383.8775 + 2130 6.39707e-07 -2213.3348 -2213.3348 -3383.611 3383.611 + 2140 1.9931749e-06 -2213.3356 -2213.3356 -3383.4698 3383.4698 + 2150 3.9216902e-07 -2213.3359 -2213.3359 -3383.5042 3383.5042 + 2160 3.1671937e-07 -2213.3364 -2213.3364 -3383.4531 3383.4531 + 2170 7.1661639e-08 -2213.3364 -2213.3364 -3383.4689 3383.4689 + 2180 3.7865548e-07 -2213.3367 -2213.3367 -3383.4632 3383.4632 + 2190 8.5481389e-07 -2213.3371 -2213.3371 -3383.4335 3383.4335 + 2200 1.2887326e-08 -2213.3373 -2213.3373 -3383.3811 3383.3811 +Loop time of 0.194431 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2213.20642056 -2213.33725308 -2213.33725653 + Force two-norm initial, final = 0.866312 0.0353853 + Force max component initial, final = 0.239549 0.00262634 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.175208 (90.113) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00161314 (0.829672) +Outpt time (%) = 0.00134444 (0.691475) +Other time (%) = 0.0162659 (8.36588) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2200 0 -2213.3373 -2213.3373 -3383.3811 3383.3811 + 2210 1.0814642e-12 -2213.3373 -2213.3373 -3383.3811 3383.3811 + 2220 1.1856879e-11 -2213.3373 -2213.3373 -3383.3811 3383.3811 + 2230 5.787768e-11 -2213.3373 -2213.3373 -3383.3811 3383.3811 + 2240 3.1060816e-10 -2213.3373 -2213.3373 -3383.3813 3383.3813 + 2250 1.2141091e-09 -2213.3373 -2213.3373 -3383.3817 3383.3817 + 2260 5.5967347e-09 -2213.3373 -2213.3373 -3383.3842 3383.3842 + 2270 1.7947236e-08 -2213.3373 -2213.3373 -3383.392 3383.392 + 2280 3.2836742e-08 -2213.3373 -2213.3373 -3383.4145 3383.4145 + 2290 4.8519918e-08 -2213.3373 -2213.3373 -3383.4032 3383.4032 + 2296 7.549393e-08 -2213.3373 -2213.3373 -3383.4049 3383.4049 +Loop time of 0.0933979 on 1 procs for 96 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33725653 -2213.33732016 -2213.33732671 + Force two-norm initial, final = 0.0353853 0.00872384 + Force max component initial, final = 0.00262634 0.000615553 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 96 96 + +Pair time (%) = 0.0846906 (90.6772) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000774145 (0.828868) +Outpt time (%) = 0.000597715 (0.639967) +Other time (%) = 0.00733542 (7.85395) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2050 0 -2213.2905 -2213.2905 -3385.4857 3385.4857 + 2060 2.8461311e-10 -2213.2905 -2213.2905 -3385.4857 3385.4857 + 2070 3.120491e-09 -2213.2906 -2213.2906 -3385.4864 3385.4864 + 2080 1.5233782e-08 -2213.2906 -2213.2906 -3385.4892 3385.4892 + 2090 8.1799558e-08 -2213.2906 -2213.2906 -3385.5047 3385.5047 + 2100 3.203926e-07 -2213.2907 -2213.2907 -3385.5609 3385.5609 + 2110 1.4922339e-06 -2213.2915 -2213.2915 -3385.8393 3385.8393 + 2120 4.9531612e-06 -2213.2936 -2213.2936 -3386.7193 3386.7193 + 2130 1.2711591e-05 -2213.2988 -2213.2988 -3389.2498 3389.2498 + 2140 2.9431366e-05 -2213.3087 -2213.3087 -3387.7032 3387.7032 + 2150 6.9337618e-07 -2213.3215 -2213.3215 -3385.7291 3385.7291 + 2160 6.929416e-06 -2213.3248 -2213.3248 -3385.1246 3385.1246 + 2170 1.7240574e-05 -2213.3351 -2213.3351 -3383.3606 3383.3606 + 2180 1.5254387e-06 -2213.3359 -2213.3359 -3382.932 3382.932 + 2190 3.6262192e-07 -2213.3363 -2213.3363 -3383.4234 3383.4234 + 2200 2.0609253e-07 -2213.3365 -2213.3365 -3383.1848 3383.1848 + 2210 1.3227823e-06 -2213.3369 -2213.3369 -3383.3032 3383.3032 + 2220 1.3913442e-08 -2213.337 -2213.337 -3383.4096 3383.4096 + 2230 8.1946071e-08 -2213.3371 -2213.3371 -3383.3805 3383.3805 + 2240 3.1433675e-07 -2213.3372 -2213.3372 -3383.3828 3383.3828 + 2250 3.2214989e-10 -2213.3373 -2213.3373 -3383.3942 3383.3942 +Loop time of 0.194381 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2213.29054963 -2213.33732721 -2213.33732721 + Force two-norm initial, final = 0.574041 0.0206004 + Force max component initial, final = 0.0611461 0.00137398 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.17474 (89.8955) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00157905 (0.812346) +Outpt time (%) = 0.0013423 (0.690549) +Other time (%) = 0.0167198 (8.60157) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2250 0 -2213.3373 -2213.3373 -3383.3942 3383.3942 + 2260 3.6653885e-13 -2213.3373 -2213.3373 -3383.3942 3383.3942 + 2270 4.0186165e-12 -2213.3373 -2213.3373 -3383.3942 3383.3942 + 2280 1.9615585e-11 -2213.3373 -2213.3373 -3383.3942 3383.3942 + 2290 1.0525615e-10 -2213.3373 -2213.3373 -3383.3943 3383.3943 + 2300 4.1107547e-10 -2213.3373 -2213.3373 -3383.3944 3383.3944 + 2310 1.889623e-09 -2213.3373 -2213.3373 -3383.3952 3383.3952 + 2320 5.9187958e-09 -2213.3373 -2213.3373 -3383.3976 3383.3976 + 2330 1.0578615e-08 -2213.3373 -2213.3373 -3383.4045 3383.4045 + 2340 2.3193292e-08 -2213.3373 -2213.3373 -3383.4006 3383.4006 + 2350 5.0529618e-08 -2213.3374 -2213.3374 -3383.3981 3383.3981 + 2360 2.6345889e-08 -2213.3373 -2213.3373 -3383.3519 3383.3519 + 2370 8.329852e-07 -2213.2458 -2213.2458 -3371.0802 3371.0802 + 2380 0.00034681995 -2213.3102 -2213.3102 -3379.5239 3379.5239 + 2390 3.7759605e-06 -2213.2137 -2213.2137 -3364.3153 3364.3153 + 2400 1.875264e-05 -2213.2875 -2213.2875 -3376.9009 3376.9009 + 2410 2.0858518e-05 -2213.2983 -2213.2983 -3376.9628 3376.9628 + 2420 2.2126614e-05 -2213.3316 -2213.3316 -3382.5885 3382.5885 + 2430 8.0869167e-06 -2213.3303 -2213.3303 -3382.5864 3382.5864 + 2440 3.6751765e-05 -2213.3366 -2213.3366 -3383.3942 3383.3942 + 2450 2.4169356e-06 -2213.3368 -2213.3368 -3383.25 3383.25 +Loop time of 0.236382 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2213.33732721 -2213.33692292 -2213.33682524 + Force two-norm initial, final = 0.0206004 0.20242 + Force max component initial, final = 0.00137398 0.0100039 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.174387 (73.7734) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00159097 (0.673049) +Outpt time (%) = 0.00133657 (0.56543) +Other time (%) = 0.0590675 (24.9881) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 1950 0 -2213.2565 -2213.2565 -3397.7829 3397.7829 + 1960 4.5847133e-10 -2213.2565 -2213.2565 -3397.7828 3397.7828 + 1970 5.0267342e-09 -2213.2565 -2213.2565 -3397.782 3397.782 + 1980 2.4541548e-08 -2213.2565 -2213.2565 -3397.7786 3397.7786 + 1990 1.3182426e-07 -2213.2566 -2213.2566 -3397.7598 3397.7598 + 2000 5.1712254e-07 -2213.2568 -2213.2568 -3397.6912 3397.6912 + 2010 2.4252052e-06 -2213.2579 -2213.2579 -3397.3396 3397.3396 + 2020 8.3370411e-06 -2213.2615 -2213.2615 -3396.0767 3396.0767 + 2030 2.4139315e-05 -2213.2706 -2213.2706 -3390.1679 3390.1679 + 2040 3.4931905e-05 -2213.2849 -2213.2849 -3388.403 3388.403 + 2050 6.51502e-05 -2213.3189 -2213.3189 -3381.5842 3381.5842 + 2060 4.7891252e-06 -2213.3341 -2213.3341 -3384.6781 3384.6781 + 2070 3.5791697e-07 -2213.3344 -2213.3344 -3383.5005 3383.5005 + 2080 1.4454788e-06 -2213.3352 -2213.3352 -3383.4547 3383.4547 + 2090 5.924399e-09 -2213.3369 -2213.3369 -3383.6249 3383.6249 + 2100 2.6528983e-08 -2213.3369 -2213.3369 -3383.4572 3383.4572 + 2110 2.6538309e-07 -2213.3371 -2213.3371 -3383.4244 3383.4244 + 2120 1.3196446e-08 -2213.3372 -2213.3372 -3383.4171 3383.4171 + 2130 7.293591e-09 -2213.3372 -2213.3372 -3383.4137 3383.4137 + 2140 4.6658696e-08 -2213.3372 -2213.3372 -3383.4109 3383.4109 + 2147 1.3569338e-07 -2213.3373 -2213.3373 -3383.4053 3383.4053 +Loop time of 0.194966 on 1 procs for 197 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.25647364 -2213.33729376 -2213.33730534 + Force two-norm initial, final = 0.728571 0.00993779 + Force max component initial, final = 0.0742721 0.000724303 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 197 197 + +Pair time (%) = 0.173587 (89.0346) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00158262 (0.811743) +Outpt time (%) = 0.00127721 (0.655093) +Other time (%) = 0.0185189 (9.49854) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2147 0 -2213.3373 -2213.3373 -3383.4053 3383.4053 + 2148 6.9168102e-16 -2213.3373 -2213.3373 -3383.4053 3383.4053 +Loop time of 0.00213385 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33730534 -2213.33730534 -2213.33730534 + Force two-norm initial, final = 0.00993779 0.00993779 + Force max component initial, final = 0.000724303 0.000724303 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185776 (87.0615) +Neigh time (%) = 0 (0) +Comm time (%) = 1.50204e-05 (0.703911) +Outpt time (%) = 0 (0) +Other time (%) = 0.000261068 (12.2346) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2000 0 -2213.2902 -2213.2902 -3394.6352 3394.6352 + 2010 1.7354678e-10 -2213.2902 -2213.2902 -3394.6351 3394.6351 + 2020 1.902868e-09 -2213.2902 -2213.2902 -3394.6344 3394.6344 + 2030 9.292189e-09 -2213.2902 -2213.2902 -3394.6314 3394.6314 + 2040 4.9966829e-08 -2213.2903 -2213.2903 -3394.6151 3394.6151 + 2050 1.9689038e-07 -2213.2904 -2213.2904 -3394.5555 3394.5555 + 2060 9.42777e-07 -2213.2908 -2213.2908 -3394.2553 3394.2553 + 2070 3.5406748e-06 -2213.2923 -2213.2923 -3393.2387 3393.2387 + 2080 1.6485544e-05 -2213.2985 -2213.2985 -3389.3211 3389.3211 + 2090 3.1081052e-05 -2213.312 -2213.312 -3388.2204 3388.2204 + 2100 3.7671126e-05 -2213.3316 -2213.3316 -3382.947 3382.947 + 2110 1.2752964e-06 -2213.3343 -2213.3343 -3382.3002 3382.3002 + 2120 5.6631017e-07 -2213.3348 -2213.3348 -3382.3822 3382.3822 + 2130 2.3414652e-06 -2213.336 -2213.336 -3382.7376 3382.7376 + 2140 4.5643614e-08 -2213.337 -2213.337 -3383.2514 3383.2514 + 2150 2.4445516e-08 -2213.337 -2213.337 -3383.2458 3383.2458 + 2160 2.1855036e-07 -2213.3371 -2213.3371 -3383.303 3383.303 + 2170 3.4728824e-10 -2213.3373 -2213.3373 -3383.4177 3383.4177 + 2180 1.8293568e-09 -2213.3373 -2213.3373 -3383.4228 3383.4228 +Loop time of 0.175266 on 1 procs for 180 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.2902385 -2213.33733416 -2213.33733448 + Force two-norm initial, final = 0.448253 0.00834302 + Force max component initial, final = 0.0537995 0.000670857 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 180 180 + +Pair time (%) = 0.158526 (90.449) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00144911 (0.826805) +Outpt time (%) = 0.00112915 (0.644249) +Other time (%) = 0.0141613 (8.07992) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2180 0 -2213.3373 -2213.3373 -3383.4228 3383.4228 + 2181 4.8749841e-16 -2213.3373 -2213.3373 -3383.4228 3383.4228 +Loop time of 0.00207496 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33733448 -2213.33733448 -2213.33733448 + Force two-norm initial, final = 0.00834302 0.00834302 + Force max component initial, final = 0.000670857 0.000670857 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00184727 (89.0268) +Neigh time (%) = 0 (0) +Comm time (%) = 1.69277e-05 (0.815811) +Outpt time (%) = 0 (0) +Other time (%) = 0.000210762 (10.1574) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2050 0 -2213.29 -2213.29 -3393.8152 3393.8152 + 2060 1.819033e-10 -2213.29 -2213.29 -3393.8151 3393.8151 + 2070 1.9945061e-09 -2213.29 -2213.29 -3393.8146 3393.8146 + 2080 9.7399861e-09 -2213.29 -2213.29 -3393.8121 3393.8121 + 2090 5.238303e-08 -2213.29 -2213.29 -3393.7987 3393.7987 + 2100 2.0654353e-07 -2213.2901 -2213.2901 -3393.75 3393.75 + 2110 9.9178865e-07 -2213.2906 -2213.2906 -3393.5041 3393.5041 + 2120 3.758434e-06 -2213.2922 -2213.2922 -3392.672 3392.672 + 2130 1.7562911e-05 -2213.2988 -2213.2988 -3389.4309 3389.4309 + 2140 3.0151592e-05 -2213.3119 -2213.3119 -3388.1017 3388.1017 + 2150 3.7066233e-05 -2213.3314 -2213.3314 -3383.4507 3383.4507 + 2160 1.2676042e-06 -2213.3344 -2213.3344 -3382.2041 3382.2041 + 2170 5.432351e-07 -2213.3349 -2213.3349 -3382.4056 3382.4056 + 2180 2.2375066e-06 -2213.336 -2213.336 -3382.7911 3382.7911 + 2190 3.6218696e-08 -2213.337 -2213.337 -3383.2216 3383.2216 + 2200 2.4502056e-08 -2213.337 -2213.337 -3383.2525 3383.2525 + 2210 2.2397811e-07 -2213.3371 -2213.3371 -3383.3152 3383.3152 + 2220 2.782875e-10 -2213.3373 -2213.3373 -3383.4212 3383.4212 + 2230 1.4101193e-09 -2213.3373 -2213.3373 -3383.4199 3383.4199 + 2240 1.5325548e-08 -2213.3373 -2213.3373 -3383.4162 3383.4162 + 2243 2.3868013e-08 -2213.3373 -2213.3373 -3383.4133 3383.4133 +Loop time of 0.189391 on 1 procs for 193 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29001156 -2213.33734215 -2213.33734451 + Force two-norm initial, final = 0.458918 0.0072655 + Force max component initial, final = 0.0754693 0.000482963 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 193 193 + +Pair time (%) = 0.169959 (89.74) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00154042 (0.813356) +Outpt time (%) = 0.00126338 (0.667075) +Other time (%) = 0.0166278 (8.77961) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2243 0 -2213.3373 -2213.3373 -3383.4133 3383.4133 + 2244 3.6970624e-16 -2213.3373 -2213.3373 -3383.4133 3383.4133 +Loop time of 0.00212622 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33734451 -2213.33734451 -2213.33734451 + Force two-norm initial, final = 0.0072655 0.0072655 + Force max component initial, final = 0.000482963 0.000482963 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00184894 (86.959) +Neigh time (%) = 0 (0) +Comm time (%) = 1.5974e-05 (0.75129) +Outpt time (%) = 0 (0) +Other time (%) = 0.000261307 (12.2898) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2000 0 -2213.2798 -2213.2798 -3389.2266 3389.2266 + 2010 1.6900041e-10 -2213.2798 -2213.2798 -3389.2266 3389.2266 + 2020 1.8529929e-09 -2213.2798 -2213.2798 -3389.2266 3389.2266 + 2030 9.0478996e-09 -2213.2798 -2213.2798 -3389.2269 3389.2269 + 2040 4.8634894e-08 -2213.2798 -2213.2798 -3389.2284 3389.2284 + 2050 1.9130823e-07 -2213.2799 -2213.2799 -3389.2338 3389.2338 + 2060 9.0929011e-07 -2213.2804 -2213.2804 -3389.2591 3389.2591 + 2070 3.2902906e-06 -2213.2818 -2213.2818 -3389.3195 3389.3195 + 2080 1.2602496e-05 -2213.287 -2213.287 -3389.1567 3389.1567 + 2090 2.6494358e-05 -2213.2982 -2213.2982 -3387.645 3387.645 + 2100 5.8913017e-05 -2213.3255 -2213.3255 -3384.2991 3384.2991 + 2110 5.3383143e-07 -2213.3365 -2213.3365 -3381.8633 3381.8633 + 2120 2.7516227e-07 -2213.337 -2213.337 -3383.4858 3383.4858 + 2130 3.0685186e-08 -2213.337 -2213.337 -3383.2154 3383.2154 + 2140 1.8459846e-07 -2213.3371 -2213.3371 -3383.4685 3383.4685 + 2150 2.9977355e-07 -2213.3373 -2213.3373 -3383.6046 3383.6046 + 2160 3.1050634e-10 -2213.3374 -2213.3374 -3383.4096 3383.4096 + 2170 9.3861243e-09 -2213.3374 -2213.3374 -3383.4173 3383.4173 + 2174 1.8074449e-08 -2213.3374 -2213.3374 -3383.4157 3383.4157 +Loop time of 0.168254 on 1 procs for 174 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.27981778 -2213.33736257 -2213.33736454 + Force two-norm initial, final = 0.442343 0.00613572 + Force max component initial, final = 0.046303 0.000612808 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 174 174 + +Pair time (%) = 0.152937 (90.8965) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00136757 (0.8128) +Outpt time (%) = 0.00113297 (0.673365) +Other time (%) = 0.0128164 (7.6173) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2174 0 -2213.3374 -2213.3374 -3383.4157 3383.4157 + 2175 2.6366789e-16 -2213.3374 -2213.3374 -3383.4157 3383.4157 +Loop time of 0.002074 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33736454 -2213.33736454 -2213.33736454 + Force two-norm initial, final = 0.00613572 0.00613572 + Force max component initial, final = 0.000612808 0.000612808 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185108 (89.2516) +Neigh time (%) = 0 (0) +Comm time (%) = 1.62125e-05 (0.781699) +Outpt time (%) = 0 (0) +Other time (%) = 0.000206709 (9.96666) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2050 0 -2213.2902 -2213.2902 -3394.0514 3394.0514 + 2060 1.8064258e-10 -2213.2902 -2213.2902 -3394.0513 3394.0513 + 2070 1.9806698e-09 -2213.2902 -2213.2902 -3394.0507 3394.0507 + 2080 9.6720053e-09 -2213.2902 -2213.2902 -3394.0481 3394.0481 + 2090 5.2007919e-08 -2213.2902 -2213.2902 -3394.0338 3394.0338 + 2100 2.0487298e-07 -2213.2903 -2213.2903 -3393.9816 3393.9816 + 2110 9.8015015e-07 -2213.2908 -2213.2908 -3393.7188 3393.7188 + 2120 3.6355688e-06 -2213.2923 -2213.2923 -3392.8356 3392.8356 + 2130 1.5007023e-05 -2213.2986 -2213.2986 -3389.4914 3389.4914 + 2140 3.0441544e-05 -2213.3114 -2213.3114 -3388.2017 3388.2017 + 2150 4.4556822e-05 -2213.332 -2213.332 -3384.1483 3384.1483 + 2160 1.3284783e-06 -2213.3347 -2213.3347 -3381.9323 3381.9323 + 2170 4.7539494e-07 -2213.3351 -2213.3351 -3382.4053 3382.4053 + 2180 2.1467239e-06 -2213.3362 -2213.3362 -3382.7644 3382.7644 + 2190 8.0408005e-09 -2213.3372 -2213.3372 -3384.3251 3384.3251 + 2200 2.7110776e-08 -2213.3372 -2213.3372 -3383.5547 3383.5547 + 2210 1.9668534e-07 -2213.3373 -2213.3373 -3383.4074 3383.4074 + 2220 1.0534325e-08 -2213.3374 -2213.3374 -3383.502 3383.502 + 2221 1.2541729e-08 -2213.3374 -2213.3374 -3383.4377 3383.4377 +Loop time of 0.166324 on 1 procs for 171 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29017544 -2213.33736654 -2213.33736744 + Force two-norm initial, final = 0.457325 0.00599828 + Force max component initial, final = 0.0722144 0.000690766 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 171 171 + +Pair time (%) = 0.150861 (90.7029) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00137019 (0.823809) +Outpt time (%) = 0.00112605 (0.677023) +Other time (%) = 0.0129671 (7.7963) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2221 0 -2213.3374 -2213.3374 -3383.4377 3383.4377 + 2222 2.5198764e-16 -2213.3374 -2213.3374 -3383.4377 3383.4377 +Loop time of 0.00206304 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33736744 -2213.33736744 -2213.33736744 + Force two-norm initial, final = 0.00599828 0.00599828 + Force max component initial, final = 0.000690766 0.000690766 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00184894 (89.6221) +Neigh time (%) = 0 (0) +Comm time (%) = 1.71661e-05 (0.832081) +Outpt time (%) = 0 (0) +Other time (%) = 0.000196934 (9.54582) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2100 0 -2213.2888 -2213.2888 -3392.2863 3392.2863 + 2110 2.0043131e-10 -2213.2888 -2213.2888 -3392.2863 3392.2863 + 2120 2.1976483e-09 -2213.2888 -2213.2888 -3392.286 3392.286 + 2130 1.0731633e-08 -2213.2888 -2213.2888 -3392.2847 3392.2847 + 2140 5.7707934e-08 -2213.2888 -2213.2888 -3392.2776 3392.2776 + 2150 2.2735936e-07 -2213.2889 -2213.2889 -3392.2516 3392.2516 + 2160 1.0884063e-06 -2213.2895 -2213.2895 -3392.1202 3392.1202 + 2170 4.0407669e-06 -2213.2912 -2213.2912 -3391.6713 3391.6713 + 2180 1.6431358e-05 -2213.298 -2213.298 -3389.8199 3389.8199 + 2190 3.0894869e-05 -2213.311 -2213.311 -3388.1446 3388.1446 + 2200 4.5104439e-05 -2213.3318 -2213.3318 -3384.2536 3384.2536 + 2210 1.1501685e-06 -2213.3347 -2213.3347 -3382.0453 3382.0453 + 2220 4.2448163e-07 -2213.3353 -2213.3353 -3382.536 3382.536 + 2230 1.7130529e-06 -2213.3363 -2213.3363 -3382.6746 3382.6746 + 2240 3.1012712e-08 -2213.3372 -2213.3372 -3382.8441 3382.8441 + 2250 1.5953642e-08 -2213.3372 -2213.3372 -3383.4384 3383.4384 + 2260 1.1864548e-07 -2213.3373 -2213.3373 -3383.3934 3383.3934 + 2270 1.4894063e-07 -2213.3374 -2213.3374 -3383.6237 3383.6237 + 2274 9.807791e-09 -2213.3374 -2213.3374 -3383.4485 3383.4485 +Loop time of 0.172789 on 1 procs for 174 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.28880437 -2213.33736737 -2213.33736866 + Force two-norm initial, final = 0.481723 0.0059152 + Force max component initial, final = 0.0941874 0.000644359 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 174 174 + +Pair time (%) = 0.154062 (89.1616) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00139546 (0.807611) +Outpt time (%) = 0.00114989 (0.665489) +Other time (%) = 0.0161822 (9.36528) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2274 0 -2213.3374 -2213.3374 -3383.4485 3383.4485 + 2280 8.8220159e-15 -2213.3374 -2213.3374 -3383.4485 3383.4485 + 2290 1.356909e-13 -2213.3374 -2213.3374 -3383.4485 3383.4485 + 2300 8.8033995e-13 -2213.3374 -2213.3374 -3383.4485 3383.4485 + 2310 4.3453768e-12 -2213.3374 -2213.3374 -3383.4484 3383.4484 + 2320 1.9931281e-11 -2213.3374 -2213.3374 -3383.4481 3383.4481 + 2330 8.5468152e-11 -2213.3374 -2213.3374 -3383.4467 3383.4467 + 2340 3.6593196e-10 -2213.3374 -2213.3374 -3383.441 3383.441 + 2342 4.7231441e-10 -2213.3374 -2213.3374 -3383.439 3383.439 +Loop time of 0.0679121 on 1 procs for 68 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33736866 -2213.33736892 -2213.33736895 + Force two-norm initial, final = 0.0059152 0.00571671 + Force max component initial, final = 0.000644359 0.000623861 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 68 68 + +Pair time (%) = 0.0604737 (89.047) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00056386 (0.830279) +Outpt time (%) = 0.000468254 (0.6895) +Other time (%) = 0.00640631 (9.43323) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2050 0 -2213.2721 -2213.2721 -3386.4848 3386.4848 + 2060 1.2619501e-10 -2213.2721 -2213.2721 -3386.4848 3386.4848 + 2070 1.3836837e-09 -2213.2721 -2213.2721 -3386.485 3386.485 + 2080 6.7569002e-09 -2213.2721 -2213.2721 -3386.4858 3386.4858 + 2090 3.6337677e-08 -2213.2721 -2213.2721 -3386.49 3386.49 + 2100 1.4317491e-07 -2213.2722 -2213.2722 -3386.5052 3386.5052 + 2110 6.8648453e-07 -2213.2725 -2213.2725 -3386.5807 3386.5807 + 2120 2.5484547e-06 -2213.2736 -2213.2736 -3386.8193 3386.8193 + 2130 1.086157e-05 -2213.2785 -2213.2785 -3387.4886 3387.4886 + 2140 3.1387113e-05 -2213.2917 -2213.2917 -3386.3683 3386.3683 + 2150 7.8019562e-05 -2213.3252 -2213.3252 -3385.0537 3385.0537 + 2160 3.9053041e-07 -2213.3359 -2213.3359 -3384.0678 3384.0678 + 2170 2.3274295e-07 -2213.3363 -2213.3363 -3384.2072 3384.2072 + 2180 1.1086168e-06 -2213.3368 -2213.3368 -3383.925 3383.925 + 2190 3.5799935e-09 -2213.3373 -2213.3373 -3383.3859 3383.3859 + 2200 1.1195874e-08 -2213.3373 -2213.3373 -3383.1627 3383.1627 + 2210 3.1930276e-09 -2213.3374 -2213.3374 -3383.2588 3383.2588 + 2211 4.2350633e-09 -2213.3374 -2213.3374 -3383.2525 3383.2525 +Loop time of 0.161482 on 1 procs for 161 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.27206669 -2213.33735533 -2213.33735588 + Force two-norm initial, final = 0.38224 0.00976121 + Force max component initial, final = 0.0342368 0.000796186 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 161 161 + +Pair time (%) = 0.142424 (88.1979) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00130057 (0.805399) +Outpt time (%) = 0.00107884 (0.66809) +Other time (%) = 0.0166788 (10.3286) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2211 0 -2213.3374 -2213.3374 -3383.2525 3383.2525 + 2212 6.6731893e-16 -2213.3374 -2213.3374 -3383.2525 3383.2525 +Loop time of 0.00207686 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33735588 -2213.33735588 -2213.33735588 + Force two-norm initial, final = 0.00976121 0.00976121 + Force max component initial, final = 0.000796186 0.000796186 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00184822 (88.9909) +Neigh time (%) = 0 (0) +Comm time (%) = 1.57356e-05 (0.757663) +Outpt time (%) = 0 (0) +Other time (%) = 0.000212908 (10.2514) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2100 0 -2213.2998 -2213.2998 -3387.8305 3387.8305 + 2110 2.1755649e-10 -2213.2998 -2213.2998 -3387.8305 3387.8305 + 2120 2.3853182e-09 -2213.2998 -2213.2998 -3387.8306 3387.8306 + 2130 1.1645465e-08 -2213.2998 -2213.2998 -3387.8306 3387.8306 + 2140 6.2553356e-08 -2213.2998 -2213.2998 -3387.8311 3387.8311 + 2150 2.4529924e-07 -2213.2999 -2213.2999 -3387.8327 3387.8327 + 2160 1.1501354e-06 -2213.3005 -2213.3005 -3387.8384 3387.8384 + 2170 3.9140331e-06 -2213.3022 -2213.3022 -3387.8269 3387.8269 + 2180 1.1269248e-05 -2213.3071 -2213.3071 -3387.3524 3387.3524 + 2190 2.0883522e-05 -2213.3154 -2213.3154 -3386.3354 3386.3354 + 2200 3.5567557e-05 -2213.3307 -2213.3307 -3383.7407 3383.7407 + 2210 1.614157e-06 -2213.3363 -2213.3363 -3382.4118 3382.4118 + 2220 2.2144753e-07 -2213.3369 -2213.3369 -3382.9566 3382.9566 + 2230 6.604572e-07 -2213.3372 -2213.3372 -3383.1373 3383.1373 + 2240 1.7206081e-08 -2213.3373 -2213.3373 -3383.41 3383.41 + 2250 1.9305506e-08 -2213.3374 -2213.3374 -3383.5132 3383.5132 + 2259 4.2869824e-08 -2213.3374 -2213.3374 -3383.445 3383.445 +Loop time of 0.157414 on 1 procs for 159 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29978928 -2213.33738045 -2213.33738356 + Force two-norm initial, final = 0.501882 0.00499487 + Force max component initial, final = 0.0831585 0.000512733 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 159 159 + +Pair time (%) = 0.140592 (89.3132) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0012691 (0.806218) +Outpt time (%) = 0.00102282 (0.649761) +Other time (%) = 0.0145307 (9.23084) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2259 0 -2213.3374 -2213.3374 -3383.445 3383.445 + 2260 1.747331e-16 -2213.3374 -2213.3374 -3383.445 3383.445 +Loop time of 0.00219893 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738356 -2213.33738356 -2213.33738356 + Force two-norm initial, final = 0.00499487 0.00499487 + Force max component initial, final = 0.000512733 0.000512733 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00198174 (90.1225) +Neigh time (%) = 0 (0) +Comm time (%) = 1.69277e-05 (0.769815) +Outpt time (%) = 0 (0) +Other time (%) = 0.000200272 (9.10767) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2150 0 -2213.2996 -2213.2996 -3383.6945 3383.6945 + 2160 2.5134948e-10 -2213.2996 -2213.2996 -3383.6946 3383.6946 + 2170 2.7557833e-09 -2213.2996 -2213.2996 -3383.6954 3383.6954 + 2180 1.3453046e-08 -2213.2996 -2213.2996 -3383.6987 3383.6987 + 2190 7.2232457e-08 -2213.2996 -2213.2996 -3383.7169 3383.7169 + 2200 2.8278681e-07 -2213.2998 -2213.2998 -3383.783 3383.783 + 2210 1.3154751e-06 -2213.3004 -2213.3004 -3384.1107 3384.1107 + 2220 4.3418487e-06 -2213.3023 -2213.3023 -3385.1491 3385.1491 + 2230 1.1108835e-05 -2213.3071 -2213.3071 -3388.1827 3388.1827 + 2240 2.2368097e-05 -2213.316 -2213.316 -3386.9861 3386.9861 + 2250 3.7733566e-05 -2213.3321 -2213.3321 -3383.1782 3383.1782 + 2260 5.1242554e-06 -2213.3359 -2213.3359 -3382.6102 3382.6102 + 2270 5.6119192e-07 -2213.3361 -2213.3361 -3382.4589 3382.4589 + 2280 1.1728387e-06 -2213.3366 -2213.3366 -3382.7278 3382.7278 + 2290 1.5858785e-06 -2213.3369 -2213.3369 -3382.2709 3382.2709 + 2300 2.3647448e-08 -2213.3373 -2213.3373 -3383.6513 3383.6513 + 2310 8.9515218e-08 -2213.3373 -2213.3373 -3383.6859 3383.6859 + 2317 6.4845223e-09 -2213.3374 -2213.3374 -3383.3993 3383.3993 +Loop time of 0.163387 on 1 procs for 167 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29958221 -2213.33736698 -2213.33736817 + Force two-norm initial, final = 0.539455 0.00925729 + Force max component initial, final = 0.0621745 0.000808434 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 167 167 + +Pair time (%) = 0.147129 (90.0494) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00134826 (0.825193) +Outpt time (%) = 0.00107765 (0.659571) +Other time (%) = 0.0138321 (8.46586) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2317 0 -2213.3374 -2213.3374 -3383.3993 3383.3993 + 2318 6.0019713e-16 -2213.3374 -2213.3374 -3383.3993 3383.3993 +Loop time of 0.00207615 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33736817 -2213.33736817 -2213.33736817 + Force two-norm initial, final = 0.00925729 0.00925729 + Force max component initial, final = 0.000808434 0.000808434 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.0018487 (89.0446) +Neigh time (%) = 0 (0) +Comm time (%) = 1.69277e-05 (0.815342) +Outpt time (%) = 0 (0) +Other time (%) = 0.000210524 (10.1401) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2100 0 -2213.292 -2213.292 -3387.1767 3387.1767 + 2110 1.1938726e-10 -2213.292 -2213.292 -3387.1767 3387.1767 + 2120 1.3090119e-09 -2213.292 -2213.292 -3387.1767 3387.1767 + 2130 6.3915367e-09 -2213.292 -2213.292 -3387.1767 3387.1767 + 2140 3.4354098e-08 -2213.292 -2213.292 -3387.177 3387.177 + 2150 1.3504058e-07 -2213.2921 -2213.2921 -3387.178 3387.178 + 2160 6.4097834e-07 -2213.2924 -2213.2924 -3387.1824 3387.1824 + 2170 2.2869434e-06 -2213.2934 -2213.2934 -3387.1904 3387.1904 + 2180 8.744053e-06 -2213.2974 -2213.2974 -3387.1447 3387.1447 + 2190 2.4271251e-05 -2213.3076 -2213.3076 -3386.8066 3386.8066 + 2200 4.9365464e-05 -2213.3287 -2213.3287 -3384.2044 3384.2044 + 2210 8.3869821e-07 -2213.337 -2213.337 -3383.2384 3383.2384 + 2220 1.2081684e-07 -2213.3372 -2213.3372 -3383.3321 3383.3321 + 2230 2.1528307e-07 -2213.3373 -2213.3373 -3383.3869 3383.3869 + 2240 4.000674e-08 -2213.3373 -2213.3373 -3383.2947 3383.2947 + 2250 1.8253537e-08 -2213.3374 -2213.3374 -3383.3921 3383.3921 + 2260 2.2172798e-08 -2213.3374 -2213.3374 -3383.4445 3383.4445 + 2267 5.2514706e-09 -2213.3374 -2213.3374 -3383.3826 3383.3826 +Loop time of 0.161479 on 1 procs for 167 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29197462 -2213.33738334 -2213.33738426 + Force two-norm initial, final = 0.371787 0.0074964 + Force max component initial, final = 0.0378451 0.000590821 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 167 167 + +Pair time (%) = 0.146873 (90.9546) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00132537 (0.820769) +Outpt time (%) = 0.00106001 (0.656438) +Other time (%) = 0.0122211 (7.56823) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2267 0 -2213.3374 -2213.3374 -3383.3826 3383.3826 + 2268 3.9357931e-16 -2213.3374 -2213.3374 -3383.3826 3383.3826 +Loop time of 0.00207305 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738426 -2213.33738426 -2213.33738426 + Force two-norm initial, final = 0.0074964 0.0074964 + Force max component initial, final = 0.000590821 0.000590821 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00184894 (89.1892) +Neigh time (%) = 0 (0) +Comm time (%) = 1.5974e-05 (0.770558) +Outpt time (%) = 0 (0) +Other time (%) = 0.000208139 (10.0403) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2150 0 -2213.2897 -2213.2897 -3388.0824 3388.0824 + 2160 7.5667231e-11 -2213.2897 -2213.2897 -3388.0824 3388.0824 + 2170 8.2966112e-10 -2213.2897 -2213.2897 -3388.0824 3388.0824 + 2180 4.0513425e-09 -2213.2897 -2213.2897 -3388.0824 3388.0824 + 2190 2.1785029e-08 -2213.2897 -2213.2897 -3388.0827 3388.0827 + 2200 8.578196e-08 -2213.2898 -2213.2898 -3388.0838 3388.0838 + 2210 4.1040272e-07 -2213.29 -2213.29 -3388.089 3388.089 + 2220 1.5076617e-06 -2213.2907 -2213.2907 -3388.102 3388.102 + 2230 6.3251838e-06 -2213.2936 -2213.2936 -3388.0752 3388.0752 + 2240 1.9315267e-05 -2213.3017 -2213.3017 -3387.3207 3387.3207 + 2250 6.137661e-05 -2213.3272 -2213.3272 -3384.61 3384.61 + 2260 2.0777759e-07 -2213.3372 -2213.3372 -3383.3045 3383.3045 + 2270 3.6124175e-08 -2213.3372 -2213.3372 -3383.6502 3383.6502 + 2280 1.6046512e-08 -2213.3373 -2213.3373 -3383.3832 3383.3832 + 2290 4.2453986e-08 -2213.3373 -2213.3373 -3383.4415 3383.4415 + 2300 9.6157244e-08 -2213.3374 -2213.3374 -3383.4752 3383.4752 + 2307 5.4837696e-08 -2213.3374 -2213.3374 -3383.396 3383.396 +Loop time of 0.152832 on 1 procs for 157 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.28972971 -2213.33737707 -2213.3373827 + Force two-norm initial, final = 0.295984 0.0054 + Force max component initial, final = 0.0346455 0.00042327 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 157 157 + +Pair time (%) = 0.138704 (90.7556) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00126481 (0.827582) +Outpt time (%) = 0.000992537 (0.64943) +Other time (%) = 0.0118711 (7.76742) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2307 0 -2213.3374 -2213.3374 -3383.396 3383.396 + 2308 2.042271e-16 -2213.3374 -2213.3374 -3383.396 3383.396 +Loop time of 0.00214696 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.3373827 -2213.3373827 -2213.3373827 + Force two-norm initial, final = 0.0054 0.0054 + Force max component initial, final = 0.00042327 0.00042327 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00184917 (86.1299) +Neigh time (%) = 0 (0) +Comm time (%) = 1.71661e-05 (0.799556) +Outpt time (%) = 0 (0) +Other time (%) = 0.000280619 (13.0705) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2200 0 -2213.2777 -2213.2777 -3383.074 3383.074 + 2210 2.2784146e-10 -2213.2777 -2213.2777 -3383.0741 3383.0741 + 2220 2.4980833e-09 -2213.2777 -2213.2777 -3383.0751 3383.0751 + 2230 1.2195914e-08 -2213.2777 -2213.2777 -3383.0795 3383.0795 + 2240 6.5508964e-08 -2213.2778 -2213.2778 -3383.1034 3383.1034 + 2250 2.5684572e-07 -2213.2779 -2213.2779 -3383.1901 3383.1901 + 2260 1.2038583e-06 -2213.2785 -2213.2785 -3383.6221 3383.6221 + 2270 4.0843854e-06 -2213.2803 -2213.2803 -3385.0106 3385.0106 + 2280 1.1939748e-05 -2213.2856 -2213.2856 -3389.3626 3389.3626 + 2290 2.6435582e-05 -2213.2963 -2213.2963 -3387.9686 3387.9686 + 2300 6.8103171e-05 -2213.3253 -2213.3253 -3384.0194 3384.0194 + 2310 2.0528733e-06 -2213.3369 -2213.3369 -3383.1831 3383.1831 + 2320 2.3720349e-07 -2213.3371 -2213.3371 -3383.2984 3383.2984 + 2330 3.1025386e-07 -2213.3372 -2213.3372 -3383.3906 3383.3906 + 2340 6.4778553e-07 -2213.3372 -2213.3372 -3383.4241 3383.4241 + 2350 1.1859921e-08 -2213.3374 -2213.3374 -3383.4075 3383.4075 + 2357 2.5218909e-08 -2213.3374 -2213.3374 -3383.419 3383.419 +Loop time of 0.154384 on 1 procs for 157 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.27772946 -2213.33736658 -2213.33736987 + Force two-norm initial, final = 0.513608 0.00964374 + Force max component initial, final = 0.122736 0.000836295 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 157 157 + +Pair time (%) = 0.139555 (90.3948) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00125289 (0.811542) +Outpt time (%) = 0.000991344 (0.642129) +Other time (%) = 0.0125847 (8.15155) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2357 0 -2213.3374 -2213.3374 -3383.419 3383.419 + 2358 6.5135351e-16 -2213.3374 -2213.3374 -3383.419 3383.419 +Loop time of 0.00209785 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33736987 -2213.33736987 -2213.33736987 + Force two-norm initial, final = 0.00964374 0.00964374 + Force max component initial, final = 0.000836295 0.000836295 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00186491 (88.8965) +Neigh time (%) = 0 (0) +Comm time (%) = 1.5974e-05 (0.76145) +Outpt time (%) = 0 (0) +Other time (%) = 0.000216961 (10.3421) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2150 0 -2213.2067 -2213.2067 -3392.9048 3392.9048 + 2160 5.3853547e-10 -2213.2067 -2213.2067 -3392.9048 3392.9048 + 2170 5.904725e-09 -2213.2067 -2213.2067 -3392.905 3392.905 + 2180 2.8831222e-08 -2213.2068 -2213.2068 -3392.9061 3392.9061 + 2190 1.5496546e-07 -2213.2068 -2213.2068 -3392.9117 3392.9117 + 2200 6.092021e-07 -2213.2071 -2213.2071 -3392.9319 3392.9319 + 2210 2.8907332e-06 -2213.2085 -2213.2085 -3393.0318 3393.0318 + 2220 1.0286243e-05 -2213.2131 -2213.2131 -3393.3432 3393.3432 + 2230 3.5693244e-05 -2213.2288 -2213.2288 -3394.1288 3394.1288 + 2240 5.6702839e-05 -2213.2511 -2213.2511 -3392.9304 3392.9304 + 2250 0.00013295998 -2213.3121 -2213.3121 -3385.2548 3385.2548 + 2260 1.1234965e-06 -2213.3362 -2213.3362 -3382.8413 3382.8413 + 2270 1.6471607e-07 -2213.3369 -2213.3369 -3383.1809 3383.1809 + 2280 3.6499402e-07 -2213.3371 -2213.3371 -3383.3254 3383.3254 + 2290 1.8737819e-08 -2213.3373 -2213.3373 -3383.4193 3383.4193 + 2300 9.402844e-08 -2213.3373 -2213.3373 -3383.4201 3383.4201 + 2310 2.1573708e-08 -2213.3374 -2213.3374 -3383.3922 3383.3922 + 2320 2.5686528e-08 -2213.3374 -2213.3374 -3383.4296 3383.4296 + 2330 1.4354148e-10 -2213.3374 -2213.3374 -3383.3963 3383.3963 + 2334 7.4082997e-10 -2213.3374 -2213.3374 -3383.3955 3383.3955 +Loop time of 0.178537 on 1 procs for 184 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.20674529 -2213.33738028 -2213.33738039 + Force two-norm initial, final = 0.789627 0.00417051 + Force max component initial, final = 0.123951 0.000472641 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 184 184 + +Pair time (%) = 0.162097 (90.7917) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00145698 (0.816063) +Outpt time (%) = 0.00119543 (0.66957) +Other time (%) = 0.0137877 (7.72262) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2334 0 -2213.3374 -2213.3374 -3383.3955 3383.3955 + 2340 4.3853733e-15 -2213.3374 -2213.3374 -3383.3955 3383.3955 + 2350 6.7450888e-14 -2213.3374 -2213.3374 -3383.3955 3383.3955 + 2360 4.3759308e-13 -2213.3374 -2213.3374 -3383.3955 3383.3955 + 2370 2.1596347e-12 -2213.3374 -2213.3374 -3383.3955 3383.3955 + 2380 9.8967911e-12 -2213.3374 -2213.3374 -3383.3955 3383.3955 + 2390 4.2309269e-11 -2213.3374 -2213.3374 -3383.3954 3383.3954 + 2400 1.7824831e-10 -2213.3374 -2213.3374 -3383.3953 3383.3953 + 2410 6.8998424e-10 -2213.3374 -2213.3374 -3383.3949 3383.3949 + 2420 2.3390526e-09 -2213.3374 -2213.3374 -3383.3943 3383.3943 + 2430 6.4000454e-09 -2213.3374 -2213.3374 -3383.3965 3383.3965 + 2440 5.6743029e-09 -2213.3374 -2213.3374 -3383.3956 3383.3956 + 2450 3.0443393e-11 -2213.3374 -2213.3374 -3383.3937 3383.3937 + 2460 1.844034e-11 -2213.3374 -2213.3374 -3383.3954 3383.3954 + 2470 3.8711599e-12 -2213.3374 -2213.3374 -3383.3949 3383.3949 + 2480 5.1067187e-12 -2213.3374 -2213.3374 -3383.3945 3383.3945 + 2490 2.3816184e-13 -2213.3374 -2213.3374 -3383.3945 3383.3945 + 2500 1.7909435e-13 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 2510 5.7025949e-13 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 2520 2.2820907e-15 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 2530 9.4193307e-14 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 2534 1.5685761e-13 -2213.3374 -2213.3374 -3383.3946 3383.3946 +Loop time of 0.193662 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2213.33738039 -2213.3373891 -2213.3373891 + Force two-norm initial, final = 0.00417051 1.43068e-05 + Force max component initial, final = 0.000472641 1.02309e-06 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.174654 (90.1848) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00161481 (0.833829) +Outpt time (%) = 0.00140166 (0.723768) +Other time (%) = 0.0159919 (8.25765) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2200 0 -2213.2835 -2213.2835 -3384.5423 3384.5423 + 2210 1.93982e-10 -2213.2835 -2213.2835 -3384.5424 3384.5424 + 2220 2.1268502e-09 -2213.2835 -2213.2835 -3384.543 3384.543 + 2230 1.0383704e-08 -2213.2835 -2213.2835 -3384.5456 3384.5456 + 2240 5.5779481e-08 -2213.2835 -2213.2835 -3384.5598 3384.5598 + 2250 2.1878604e-07 -2213.2836 -2213.2836 -3384.6116 3384.6116 + 2260 1.0272297e-06 -2213.2841 -2213.2841 -3384.8693 3384.8693 + 2270 3.5191903e-06 -2213.2857 -2213.2857 -3385.6966 3385.6966 + 2280 1.110367e-05 -2213.2906 -2213.2906 -3388.3242 3388.3242 + 2290 2.6094981e-05 -2213.3011 -2213.3011 -3388.1686 3388.1686 + 2300 6.3306989e-05 -2213.3272 -2213.3272 -3383.6684 3383.6684 + 2310 2.4103839e-06 -2213.3364 -2213.3364 -3382.4776 3382.4776 + 2320 4.6444278e-07 -2213.3369 -2213.3369 -3383.0553 3383.0553 + 2330 5.9922816e-07 -2213.3371 -2213.3371 -3383.2018 3383.2018 + 2340 1.4048064e-07 -2213.3372 -2213.3372 -3382.9945 3382.9945 + 2350 3.764856e-08 -2213.3372 -2213.3372 -3383.1261 3383.1261 + 2360 1.5366102e-07 -2213.3373 -2213.3373 -3383.1959 3383.1959 + 2363 2.0525588e-07 -2213.3373 -2213.3373 -3383.3708 3383.3708 +Loop time of 0.158804 on 1 procs for 163 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.28349281 -2213.3373308 -2213.33734424 + Force two-norm initial, final = 0.47391 0.00972614 + Force max component initial, final = 0.0556212 0.000827919 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 163 163 + +Pair time (%) = 0.14381 (90.5581) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0013144 (0.827688) +Outpt time (%) = 0.00107527 (0.677104) +Other time (%) = 0.0126045 (7.93713) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2363 0 -2213.3373 -2213.3373 -3383.3708 3383.3708 + 2364 6.6253267e-16 -2213.3373 -2213.3373 -3383.3708 3383.3708 +Loop time of 0.00207996 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33734424 -2213.33734424 -2213.33734424 + Force two-norm initial, final = 0.00972614 0.00972614 + Force max component initial, final = 0.000827919 0.000827919 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00184679 (88.7895) +Neigh time (%) = 0 (0) +Comm time (%) = 1.71661e-05 (0.825309) +Outpt time (%) = 0 (0) +Other time (%) = 0.000216007 (10.3851) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2250 0 -2213.2812 -2213.2812 -3390.7106 3390.7106 + 2260 5.7153538e-10 -2213.2812 -2213.2812 -3390.7106 3390.7106 + 2270 6.2663006e-09 -2213.2812 -2213.2812 -3390.7099 3390.7099 + 2280 3.0591029e-08 -2213.2812 -2213.2812 -3390.7072 3390.7072 + 2290 1.6426143e-07 -2213.2813 -2213.2813 -3390.6921 3390.6921 + 2300 6.4331066e-07 -2213.2815 -2213.2815 -3390.637 3390.637 + 2310 2.9962622e-06 -2213.283 -2213.283 -3390.3551 3390.3551 + 2320 9.9416539e-06 -2213.2873 -2213.2873 -3389.3624 3389.3624 + 2330 2.3727299e-05 -2213.2973 -2213.2973 -3385.3803 3385.3803 + 2340 2.9161011e-05 -2213.3081 -2213.3081 -3388.4972 3388.4972 + 2350 4.71686e-05 -2213.3279 -2213.3279 -3384.2816 3384.2816 + 2360 7.6595158e-06 -2213.3355 -2213.3355 -3382.3352 3382.3352 + 2370 7.4359546e-07 -2213.3359 -2213.3359 -3383.0286 3383.0286 + 2380 1.3497593e-06 -2213.3365 -2213.3365 -3383.4245 3383.4245 + 2390 2.8029821e-07 -2213.3369 -2213.3369 -3383.0612 3383.0612 + 2400 3.4577457e-08 -2213.337 -2213.337 -3383.4848 3383.4848 + 2410 2.2085916e-07 -2213.3371 -2213.3371 -3383.4228 3383.4228 + 2420 4.182042e-07 -2213.3373 -2213.3373 -3383.7451 3383.7451 + 2430 2.969376e-09 -2213.3374 -2213.3374 -3383.4845 3383.4845 +Loop time of 0.175577 on 1 procs for 180 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.2811526 -2213.33737787 -2213.33737848 + Force two-norm initial, final = 0.813462 0.00945875 + Force max component initial, final = 0.104009 0.000914002 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 180 180 + +Pair time (%) = 0.158858 (90.4775) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00143743 (0.818686) +Outpt time (%) = 0.001127 (0.641886) +Other time (%) = 0.0141549 (8.06193) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2430 0 -2213.3374 -2213.3374 -3383.4845 3383.4845 + 2431 6.2660421e-16 -2213.3374 -2213.3374 -3383.4845 3383.4845 +Loop time of 0.00207615 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737848 -2213.33737848 -2213.33737848 + Force two-norm initial, final = 0.00945875 0.00945875 + Force max component initial, final = 0.000914002 0.000914002 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00184679 (88.9527) +Neigh time (%) = 0 (0) +Comm time (%) = 1.69277e-05 (0.815342) +Outpt time (%) = 0 (0) +Other time (%) = 0.000212431 (10.232) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2200 0 -2213.2824 -2213.2824 -3389.8226 3389.8226 + 2210 1.6285677e-10 -2213.2824 -2213.2824 -3389.8226 3389.8226 + 2220 1.7856434e-09 -2213.2824 -2213.2824 -3389.8227 3389.8227 + 2230 8.7191933e-09 -2213.2824 -2213.2824 -3389.8228 3389.8228 + 2240 4.68748e-08 -2213.2824 -2213.2824 -3389.8235 3389.8235 + 2250 1.8443635e-07 -2213.2825 -2213.2825 -3389.8259 3389.8259 + 2260 8.7874825e-07 -2213.2829 -2213.2829 -3389.837 3389.837 + 2270 3.1841515e-06 -2213.2843 -2213.2843 -3389.859 3389.859 + 2280 1.2380617e-05 -2213.2897 -2213.2897 -3389.6569 3389.6569 + 2290 2.7490248e-05 -2213.3005 -2213.3005 -3387.6785 3387.6785 + 2300 5.9574405e-05 -2213.3274 -2213.3274 -3384.5567 3384.5567 + 2310 4.5381743e-07 -2213.3364 -2213.3364 -3382.9765 3382.9765 + 2320 1.841444e-07 -2213.3368 -2213.3368 -3383.0158 3383.0158 + 2330 4.6965419e-07 -2213.337 -2213.337 -3383.153 3383.153 + 2340 9.339127e-07 -2213.3373 -2213.3373 -3383.7857 3383.7857 + 2350 1.7008704e-08 -2213.3374 -2213.3374 -3383.4141 3383.4141 + 2360 3.099772e-09 -2213.3374 -2213.3374 -3383.5325 3383.5325 + 2370 4.8881955e-09 -2213.3374 -2213.3374 -3383.4413 3383.4413 + 2378 1.2916382e-08 -2213.3374 -2213.3374 -3383.4578 3383.4578 +Loop time of 0.17282 on 1 procs for 178 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.28238469 -2213.33738414 -2213.33738525 + Force two-norm initial, final = 0.434228 0.00586713 + Force max component initial, final = 0.0418507 0.000561361 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 178 178 + +Pair time (%) = 0.156806 (90.7334) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0014205 (0.821952) +Outpt time (%) = 0.00113153 (0.654747) +Other time (%) = 0.0134625 (7.78992) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2378 0 -2213.3374 -2213.3374 -3383.4578 3383.4578 + 2380 9.6435804e-16 -2213.3374 -2213.3374 -3383.4578 3383.4578 + 2390 5.0598576e-14 -2213.3374 -2213.3374 -3383.4578 3383.4578 + 2400 4.7449255e-13 -2213.3374 -2213.3374 -3383.4578 3383.4578 + 2410 2.1917356e-12 -2213.3374 -2213.3374 -3383.4577 3383.4577 + 2420 1.1634279e-11 -2213.3374 -2213.3374 -3383.4575 3383.4575 + 2430 4.4388819e-11 -2213.3374 -2213.3374 -3383.4569 3383.4569 + 2440 2.0008789e-10 -2213.3374 -2213.3374 -3383.4538 3383.4538 + 2450 5.6430805e-10 -2213.3374 -2213.3374 -3383.4441 3383.4441 + 2460 8.4080499e-10 -2213.3374 -2213.3374 -3383.4152 3383.4152 + 2470 2.0375068e-09 -2213.3374 -2213.3374 -3383.4216 3383.4216 + 2480 3.1198211e-09 -2213.3374 -2213.3374 -3383.4045 3383.4045 + 2490 9.140593e-10 -2213.3374 -2213.3374 -3383.3966 3383.3966 + 2500 7.5181601e-09 -2213.3374 -2213.3374 -3383.4322 3383.4322 + 2510 1.0699781e-10 -2213.3374 -2213.3374 -3383.389 3383.389 + 2520 1.099664e-11 -2213.3374 -2213.3374 -3383.3966 3383.3966 + 2530 2.8641595e-12 -2213.3374 -2213.3374 -3383.3923 3383.3923 + 2540 6.15606e-11 -2213.3374 -2213.3374 -3383.3942 3383.3942 + 2550 1.042549e-13 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 2560 3.4205551e-13 -2213.3374 -2213.3374 -3383.3944 3383.3944 + 2570 1.458187e-12 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 2578 1.7972522e-12 -2213.3374 -2213.3374 -3383.3949 3383.3949 +Loop time of 0.198219 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2213.33738525 -2213.3373891 -2213.3373891 + Force two-norm initial, final = 0.00586713 0.000252892 + Force max component initial, final = 0.000561361 1.4302e-05 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.175363 (88.4693) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00161004 (0.812254) +Outpt time (%) = 0.00140572 (0.709174) +Other time (%) = 0.0198402 (10.0093) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2250 0 -2213.2704 -2213.2704 -3394.6081 3394.6081 + 2260 3.8046885e-10 -2213.2704 -2213.2704 -3394.6081 3394.6081 + 2270 4.1713808e-09 -2213.2704 -2213.2704 -3394.6076 3394.6076 + 2280 2.0362025e-08 -2213.2704 -2213.2704 -3394.6058 3394.6058 + 2290 1.0928659e-07 -2213.2705 -2213.2705 -3394.5956 3394.5956 + 2300 4.2713783e-07 -2213.2707 -2213.2707 -3394.5585 3394.5585 + 2310 1.9724761e-06 -2213.2716 -2213.2716 -3394.3661 3394.3661 + 2320 6.3063818e-06 -2213.2744 -2213.2744 -3393.6579 3393.6579 + 2330 1.4434341e-05 -2213.2806 -2213.2806 -3390.2877 3390.2877 + 2340 3.3119086e-05 -2213.2933 -2213.2933 -3389.1076 3389.1076 + 2350 6.9561554e-05 -2213.3242 -2213.3242 -3384.5191 3384.5191 + 2360 3.5734061e-06 -2213.3362 -2213.3362 -3381.0981 3381.0981 + 2370 5.5246322e-07 -2213.3369 -2213.3369 -3382.866 3382.866 + 2380 6.0650441e-07 -2213.3371 -2213.3371 -3383.2609 3383.2609 + 2390 1.211644e-07 -2213.3373 -2213.3373 -3383.2764 3383.2764 + 2400 3.0504448e-08 -2213.3373 -2213.3373 -3383.3148 3383.3148 + 2410 7.5657533e-08 -2213.3373 -2213.3373 -3383.3499 3383.3499 + 2414 1.0406875e-07 -2213.3374 -2213.3374 -3383.3778 3383.3778 +Loop time of 0.160108 on 1 procs for 164 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.27039945 -2213.33734437 -2213.33735505 + Force two-norm initial, final = 0.663706 0.00969775 + Force max component initial, final = 0.0613998 0.000954685 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 164 164 + +Pair time (%) = 0.144464 (90.2294) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00132394 (0.826903) +Outpt time (%) = 0.00106406 (0.66459) +Other time (%) = 0.0132556 (8.27915) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2414 0 -2213.3374 -2213.3374 -3383.3778 3383.3778 + 2415 6.5867017e-16 -2213.3374 -2213.3374 -3383.3778 3383.3778 +Loop time of 0.00207591 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33735505 -2213.33735505 -2213.33735505 + Force two-norm initial, final = 0.00969775 0.00969775 + Force max component initial, final = 0.000954685 0.000954685 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00184393 (88.8251) +Neigh time (%) = 0 (0) +Comm time (%) = 1.81198e-05 (0.872861) +Outpt time (%) = 0 (0) +Other time (%) = 0.000213861 (10.3021) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2300 0 -2213.2888 -2213.2888 -3395.0146 3395.0146 + 2310 1.6578344e-10 -2213.2888 -2213.2888 -3395.0145 3395.0145 + 2320 1.8177338e-09 -2213.2888 -2213.2888 -3395.0137 3395.0137 + 2330 8.8759224e-09 -2213.2889 -2213.2889 -3395.0102 3395.0102 + 2340 4.7718119e-08 -2213.2889 -2213.2889 -3394.991 3394.991 + 2350 1.877725e-07 -2213.289 -2213.289 -3394.9212 3394.9212 + 2360 8.9512604e-07 -2213.2894 -2213.2894 -3394.5711 3394.5711 + 2370 3.2623302e-06 -2213.2908 -2213.2908 -3393.4145 3393.4145 + 2380 1.3693544e-05 -2213.2968 -2213.2968 -3389.2977 3389.2977 + 2390 3.7966572e-05 -2213.3116 -2213.3116 -3388.9208 3388.9208 + 2400 4.769631e-05 -2213.3325 -2213.3325 -3384.5035 3384.5035 + 2410 1.6504902e-06 -2213.3344 -2213.3344 -3385.1739 3385.1739 + 2420 9.6376172e-07 -2213.3352 -2213.3352 -3381.3805 3381.3805 + 2430 2.0352757e-06 -2213.3362 -2213.3362 -3382.9458 3382.9458 + 2440 4.1743055e-07 -2213.3371 -2213.3371 -3385.2352 3385.2352 + 2450 9.2182802e-08 -2213.3373 -2213.3373 -3382.786 3382.786 + 2460 1.9141428e-07 -2213.3373 -2213.3373 -3383.2308 3383.2308 + 2470 1.3670279e-10 -2213.3373 -2213.3373 -3383.528 3383.528 + 2478 8.872213e-09 -2213.3374 -2213.3374 -3383.3854 3383.3854 +Loop time of 0.173742 on 1 procs for 178 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.2888478 -2213.3373519 -2213.33735283 + Force two-norm initial, final = 0.438112 0.00970328 + Force max component initial, final = 0.0498683 0.000987393 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 178 178 + +Pair time (%) = 0.156807 (90.2529) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00146103 (0.84092) +Outpt time (%) = 0.0011301 (0.65045) +Other time (%) = 0.0143437 (8.25578) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2478 0 -2213.3374 -2213.3374 -3383.3854 3383.3854 + 2479 6.5942138e-16 -2213.3374 -2213.3374 -3383.3854 3383.3854 +Loop time of 0.00208998 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33735283 -2213.33735283 -2213.33735283 + Force two-norm initial, final = 0.00970328 0.00970328 + Force max component initial, final = 0.000987393 0.000987393 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.001863 (89.1399) +Neigh time (%) = 0 (0) +Comm time (%) = 1.5974e-05 (0.764317) +Outpt time (%) = 0 (0) +Other time (%) = 0.000211 (10.0958) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2250 0 -2213.2943 -2213.2943 -3390.9182 3390.9182 + 2260 2.6977595e-10 -2213.2943 -2213.2943 -3390.9183 3390.9183 + 2270 2.9578644e-09 -2213.2943 -2213.2943 -3390.9183 3390.9183 + 2280 1.444077e-08 -2213.2943 -2213.2943 -3390.9186 3390.9186 + 2290 7.7571024e-08 -2213.2944 -2213.2944 -3390.92 3390.92 + 2300 3.0420745e-07 -2213.2945 -2213.2945 -3390.9249 3390.9249 + 2310 1.4273152e-06 -2213.2952 -2213.2952 -3390.9453 3390.9453 + 2320 4.8664367e-06 -2213.2973 -2213.2973 -3390.9582 3390.9582 + 2330 1.4459106e-05 -2213.3037 -2213.3037 -3390.079 3390.079 + 2340 2.3605998e-05 -2213.313 -2213.313 -3385.2716 3385.2716 + 2350 4.4014157e-05 -2213.3317 -2213.3317 -3384.7454 3384.7454 + 2360 1.311336e-06 -2213.3357 -2213.3357 -3383.959 3383.959 + 2370 2.9999315e-06 -2213.3364 -2213.3364 -3386.695 3386.695 + 2380 4.7585687e-08 -2213.3372 -2213.3372 -3383.7973 3383.7973 + 2390 1.2058375e-07 -2213.3373 -2213.3373 -3383.0017 3383.0017 + 2400 8.773781e-10 -2213.3374 -2213.3374 -3383.588 3383.588 + 2410 2.4717308e-08 -2213.3374 -2213.3374 -3383.2639 3383.2639 + 2415 3.2856391e-08 -2213.3374 -2213.3374 -3383.4059 3383.4059 +Loop time of 0.160708 on 1 procs for 165 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29433424 -2213.33737577 -2213.33737767 + Force two-norm initial, final = 0.558878 0.00983737 + Force max component initial, final = 0.0743325 0.00084201 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 165 165 + +Pair time (%) = 0.145324 (90.4274) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00131392 (0.817585) +Outpt time (%) = 0.00106406 (0.662109) +Other time (%) = 0.013006 (8.09292) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2415 0 -2213.3374 -2213.3374 -3383.4059 3383.4059 + 2416 6.7777304e-16 -2213.3374 -2213.3374 -3383.4059 3383.4059 +Loop time of 0.00207686 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737767 -2213.33737767 -2213.33737767 + Force two-norm initial, final = 0.00983737 0.00983737 + Force max component initial, final = 0.00084201 0.00084201 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185013 (89.0828) +Neigh time (%) = 0 (0) +Comm time (%) = 1.62125e-05 (0.780622) +Outpt time (%) = 0 (0) +Other time (%) = 0.000210524 (10.1366) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2300 0 -2213.253 -2213.253 -3397.9261 3397.9261 + 2310 3.9320043e-10 -2213.253 -2213.253 -3397.926 3397.926 + 2320 4.3110783e-09 -2213.253 -2213.253 -3397.9252 3397.9252 + 2330 2.1046758e-08 -2213.253 -2213.253 -3397.9217 3397.9217 + 2340 1.1303679e-07 -2213.253 -2213.253 -3397.9027 3397.9027 + 2350 4.4303254e-07 -2213.2533 -2213.2533 -3397.8334 3397.8334 + 2360 2.0719095e-06 -2213.2542 -2213.2542 -3397.4812 3397.4812 + 2370 6.9827717e-06 -2213.2573 -2213.2573 -3396.2628 3396.2628 + 2380 1.9181655e-05 -2213.2655 -2213.2655 -3391.2486 3391.2486 + 2390 3.6580426e-05 -2213.2799 -2213.2799 -3390.2973 3390.2973 + 2400 8.9822276e-05 -2213.3203 -2213.3203 -3385.2083 3385.2083 + 2410 3.3585597e-06 -2213.3341 -2213.3341 -3386.8716 3386.8716 + 2420 1.2774035e-06 -2213.3367 -2213.3367 -3382.7641 3382.7641 + 2430 8.5441513e-08 -2213.3367 -2213.3367 -3383.7068 3383.7068 + 2440 3.1291088e-07 -2213.3369 -2213.3369 -3382.7736 3382.7736 + 2450 7.5747391e-07 -2213.3372 -2213.3372 -3382.744 3382.744 + 2460 8.1393714e-10 -2213.3373 -2213.3373 -3383.3598 3383.3598 + 2463 3.061523e-09 -2213.3373 -2213.3373 -3383.3934 3383.3934 +Loop time of 0.159689 on 1 procs for 163 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.25297963 -2213.33733419 -2213.33733469 + Force two-norm initial, final = 0.674719 0.00979413 + Force max component initial, final = 0.0706247 0.000843463 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 163 163 + +Pair time (%) = 0.144154 (90.2715) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00130343 (0.816233) +Outpt time (%) = 0.00106764 (0.668574) +Other time (%) = 0.0131643 (8.2437) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2463 0 -2213.3373 -2213.3373 -3383.3934 3383.3934 + 2464 6.7182809e-16 -2213.3373 -2213.3373 -3383.3934 3383.3934 +Loop time of 0.00207806 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33733469 -2213.33733469 -2213.33733469 + Force two-norm initial, final = 0.00979413 0.00979413 + Force max component initial, final = 0.000843463 0.000843463 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185084 (89.0661) +Neigh time (%) = 0 (0) +Comm time (%) = 1.7643e-05 (0.849013) +Outpt time (%) = 0 (0) +Other time (%) = 0.00020957 (10.0849) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2350 0 -2213.2129 -2213.2129 -3398.0878 3398.0878 + 2360 3.7782073e-10 -2213.2129 -2213.2129 -3398.0878 3398.0878 + 2370 4.1425769e-09 -2213.2129 -2213.2129 -3398.0877 3398.0877 + 2380 2.0227e-08 -2213.2129 -2213.2129 -3398.0871 3398.0871 + 2390 1.0871504e-07 -2213.2129 -2213.2129 -3398.0839 3398.0839 + 2400 4.2733548e-07 -2213.2131 -2213.2131 -3398.072 3398.072 + 2410 2.0268073e-06 -2213.2141 -2213.2141 -3398.0098 3398.0098 + 2420 7.2127603e-06 -2213.2173 -2213.2173 -3397.7697 3397.7697 + 2430 2.5881639e-05 -2213.2287 -2213.2287 -3396.285 3396.285 + 2440 5.5239284e-05 -2213.2509 -2213.2509 -3392.4926 3392.4926 + 2450 0.00014503277 -2213.3136 -2213.3136 -3386.242 3386.242 + 2460 1.8360766e-06 -2213.3365 -2213.3365 -3383.3643 3383.3643 + 2470 3.4883093e-07 -2213.3368 -2213.3368 -3383.1679 3383.1679 + 2480 5.2572556e-07 -2213.337 -2213.337 -3383.3074 3383.3074 + 2490 1.1021963e-07 -2213.3372 -2213.3372 -3383.3814 3383.3814 + 2500 1.4759382e-08 -2213.3372 -2213.3372 -3383.3819 3383.3819 + 2510 1.0019496e-07 -2213.3373 -2213.3373 -3383.3839 3383.3839 + 2520 1.8536443e-07 -2213.3374 -2213.3374 -3383.417 3383.417 + 2521 2.1145972e-07 -2213.3374 -2213.3374 -3383.3898 3383.3898 +Loop time of 0.167444 on 1 procs for 171 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.21287083 -2213.33736917 -2213.33738312 + Force two-norm initial, final = 0.661391 0.0061839 + Force max component initial, final = 0.162657 0.000610317 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 171 171 + +Pair time (%) = 0.151793 (90.6533) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00136805 (0.817017) +Outpt time (%) = 0.00113463 (0.67762) +Other time (%) = 0.0131478 (7.85208) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2521 0 -2213.3374 -2213.3374 -3383.3898 3383.3898 + 2522 2.6782459e-16 -2213.3374 -2213.3374 -3383.3898 3383.3898 +Loop time of 0.0020771 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738312 -2213.33738312 -2213.33738312 + Force two-norm initial, final = 0.0061839 0.0061839 + Force max component initial, final = 0.000610317 0.000610317 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00184608 (88.8774) +Neigh time (%) = 0 (0) +Comm time (%) = 1.45435e-05 (0.700184) +Outpt time (%) = 0 (0) +Other time (%) = 0.000216484 (10.4224) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2300 0 -2213.321 -2213.321 -3384.1861 3384.1861 + 2310 2.8364316e-10 -2213.321 -2213.321 -3384.1861 3384.1861 + 2320 3.1098077e-09 -2213.321 -2213.321 -3384.186 3384.186 + 2330 1.5180349e-08 -2213.321 -2213.321 -3384.1857 3384.1857 + 2340 8.1479333e-08 -2213.3211 -2213.3211 -3384.1841 3384.1841 + 2350 3.1857531e-07 -2213.3212 -2213.3212 -3384.1779 3384.1779 + 2360 1.472265e-06 -2213.3219 -2213.3219 -3384.1435 3384.1435 + 2370 4.7244727e-06 -2213.324 -2213.324 -3383.9895 3383.9895 + 2380 9.1643609e-06 -2213.3278 -2213.3278 -3383.0783 3383.0783 + 2390 9.1995019e-06 -2213.3311 -2213.3311 -3384.4913 3384.4913 + 2400 1.0965655e-05 -2213.3349 -2213.3349 -3383.2525 3383.2525 + 2410 3.6136741e-06 -2213.3367 -2213.3367 -3382.9829 3382.9829 + 2420 3.9218494e-07 -2213.3369 -2213.3369 -3383.1445 3383.1445 + 2430 5.4959582e-07 -2213.3371 -2213.3371 -3383.4823 3383.4823 + 2440 1.0911175e-08 -2213.3373 -2213.3373 -3383.4661 3383.4661 + 2450 1.9869453e-07 -2213.3373 -2213.3373 -3383.5191 3383.5191 + 2460 6.7329381e-09 -2213.3373 -2213.3373 -3383.3814 3383.3814 + 2470 8.4125272e-09 -2213.3374 -2213.3374 -3383.428 3383.428 + 2480 4.7018806e-08 -2213.3374 -2213.3374 -3383.4264 3383.4264 + 2486 4.7627267e-09 -2213.3374 -2213.3374 -3383.3882 3383.3882 +Loop time of 0.183218 on 1 procs for 186 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.32101676 -2213.33738021 -2213.33738133 + Force two-norm initial, final = 0.573063 0.00964146 + Force max component initial, final = 0.0497965 0.000574535 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 186 186 + +Pair time (%) = 0.163365 (89.1641) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00145841 (0.795995) +Outpt time (%) = 0.00119019 (0.649601) +Other time (%) = 0.0172048 (9.39032) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2486 0 -2213.3374 -2213.3374 -3383.3882 3383.3882 + 2487 6.5104565e-16 -2213.3374 -2213.3374 -3383.3882 3383.3882 +Loop time of 0.00212598 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738133 -2213.33738133 -2213.33738133 + Force two-norm initial, final = 0.00964146 0.00964146 + Force max component initial, final = 0.000574535 0.000574535 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.001863 (87.6304) +Neigh time (%) = 0 (0) +Comm time (%) = 1.64509e-05 (0.773803) +Outpt time (%) = 0 (0) +Other time (%) = 0.000246525 (11.5958) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2350 0 -2213.2884 -2213.2884 -3391.5951 3391.5951 + 2360 1.4803077e-10 -2213.2884 -2213.2884 -3391.595 3391.595 + 2370 1.6230599e-09 -2213.2884 -2213.2884 -3391.5946 3391.5946 + 2380 7.9247983e-09 -2213.2884 -2213.2884 -3391.5927 3391.5927 + 2390 4.2588797e-08 -2213.2884 -2213.2884 -3391.5823 3391.5823 + 2400 1.6735822e-07 -2213.2885 -2213.2885 -3391.5445 3391.5445 + 2410 7.9221493e-07 -2213.2889 -2213.2889 -3391.3536 3391.3536 + 2420 2.8140066e-06 -2213.2901 -2213.2901 -3390.709 3390.709 + 2430 1.032856e-05 -2213.2945 -2213.2945 -3388.2744 3388.2744 + 2440 2.5620395e-05 -2213.3048 -2213.3048 -3388.2161 3388.2161 + 2450 5.4612242e-05 -2213.3286 -2213.3286 -3383.9139 3383.9139 + 2460 1.0538263e-06 -2213.3363 -2213.3363 -3381.7735 3381.7735 + 2470 2.3473462e-07 -2213.3367 -2213.3367 -3382.8125 3382.8125 + 2480 7.13353e-07 -2213.337 -2213.337 -3383.0514 3383.0514 + 2490 1.486557e-08 -2213.3373 -2213.3373 -3383.5383 3383.5383 + 2500 1.0272717e-08 -2213.3374 -2213.3374 -3383.5446 3383.5446 + 2508 3.2088269e-08 -2213.3374 -2213.3374 -3383.4411 3383.4411 +Loop time of 0.154269 on 1 procs for 158 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.28840234 -2213.33737338 -2213.33737605 + Force two-norm initial, final = 0.413991 0.00654944 + Force max component initial, final = 0.0427926 0.000904343 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 158 158 + +Pair time (%) = 0.139704 (90.559) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00128293 (0.831619) +Outpt time (%) = 0.000998259 (0.64709) +Other time (%) = 0.0122833 (7.96228) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2508 0 -2213.3374 -2213.3374 -3383.4411 3383.4411 + 2509 3.0042353e-16 -2213.3374 -2213.3374 -3383.4411 3383.4411 +Loop time of 0.00208092 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737605 -2213.33737605 -2213.33737605 + Force two-norm initial, final = 0.00654944 0.00654944 + Force max component initial, final = 0.000904343 0.000904343 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00186706 (89.7227) +Neigh time (%) = 0 (0) +Comm time (%) = 1.4782e-05 (0.710357) +Outpt time (%) = 0 (0) +Other time (%) = 0.00019908 (9.56691) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2400 0 -2213.2666 -2213.2666 -3392.032 3392.032 + 2410 1.417065e-10 -2213.2666 -2213.2666 -3392.032 3392.032 + 2420 1.5537212e-09 -2213.2666 -2213.2666 -3392.0318 3392.0318 + 2430 7.5863106e-09 -2213.2666 -2213.2666 -3392.0309 3392.0309 + 2440 4.0771637e-08 -2213.2666 -2213.2666 -3392.0258 3392.0258 + 2450 1.6024792e-07 -2213.2667 -2213.2667 -3392.0073 3392.0073 + 2460 7.593579e-07 -2213.267 -2213.267 -3391.9134 3391.9134 + 2470 2.7145433e-06 -2213.2682 -2213.2682 -3391.5916 3391.5916 + 2480 1.0650344e-05 -2213.2728 -2213.2728 -3390.3201 3390.3201 + 2490 3.1620575e-05 -2213.2857 -2213.2857 -3389.6306 3389.6306 + 2500 8.4012552e-05 -2213.3226 -2213.3226 -3385.2554 3385.2554 + 2510 2.3416687e-06 -2213.3366 -2213.3366 -3383.8313 3383.8313 + 2520 4.3007412e-07 -2213.337 -2213.337 -3383.1585 3383.1585 + 2530 4.4077854e-07 -2213.3371 -2213.3371 -3383.0361 3383.0361 + 2540 1.1869894e-07 -2213.3373 -2213.3373 -3383.3496 3383.3496 + 2550 3.0535678e-08 -2213.3373 -2213.3373 -3383.3101 3383.3101 + 2560 8.3344659e-08 -2213.3373 -2213.3373 -3383.3333 3383.3333 + 2564 1.1794961e-07 -2213.3374 -2213.3374 -3383.3622 3383.3622 +Loop time of 0.160636 on 1 procs for 164 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.26657097 -2213.33734143 -2213.3373522 + Force two-norm initial, final = 0.405051 0.00861611 + Force max component initial, final = 0.0330955 0.000849223 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 164 164 + +Pair time (%) = 0.145534 (90.5984) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00129533 (0.806374) +Outpt time (%) = 0.00107193 (0.667303) +Other time (%) = 0.0127351 (7.92793) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2564 0 -2213.3374 -2213.3374 -3383.3622 3383.3622 + 2565 5.1993408e-16 -2213.3374 -2213.3374 -3383.3622 3383.3622 +Loop time of 0.00207496 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.3373522 -2213.3373522 -2213.3373522 + Force two-norm initial, final = 0.00861611 0.00861611 + Force max component initial, final = 0.000849223 0.000849223 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00184798 (89.0612) +Neigh time (%) = 0 (0) +Comm time (%) = 1.78814e-05 (0.861772) +Outpt time (%) = 0 (0) +Other time (%) = 0.000209093 (10.077) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2350 0 -2213.307 -2213.307 -3381.196 3381.196 + 2360 2.0004396e-10 -2213.307 -2213.307 -3381.196 3381.196 + 2370 2.1933836e-09 -2213.307 -2213.307 -3381.1966 3381.1966 + 2380 1.0710449e-08 -2213.307 -2213.307 -3381.1992 3381.1992 + 2390 5.7582897e-08 -2213.307 -2213.307 -3381.2132 3381.2132 + 2400 2.2671904e-07 -2213.3071 -2213.3071 -3381.264 3381.264 + 2410 1.0816627e-06 -2213.3076 -2213.3076 -3381.5183 3381.5183 + 2420 3.9825727e-06 -2213.3093 -2213.3093 -3382.3506 3382.3506 + 2430 1.575876e-05 -2213.3156 -2213.3156 -3385.145 3385.145 + 2440 2.5668836e-05 -2213.3257 -2213.3257 -3384.8047 3384.8047 + 2450 1.7779371e-05 -2213.3333 -2213.3333 -3384.3171 3384.3171 + 2460 2.9339701e-08 -2213.3344 -2213.3344 -3383.9334 3383.9334 + 2470 1.2166139e-06 -2213.3351 -2213.3351 -3383.2905 3383.2905 + 2480 2.2260302e-06 -2213.3365 -2213.3365 -3383.6687 3383.6687 + 2490 2.1827314e-09 -2213.3367 -2213.3367 -3383.5007 3383.5007 + 2500 9.6719063e-08 -2213.3368 -2213.3368 -3383.4371 3383.4371 + 2510 5.7441764e-07 -2213.3371 -2213.3371 -3383.4399 3383.4399 + 2520 4.6452788e-09 -2213.3374 -2213.3374 -3383.3944 3383.3944 + 2522 1.3580054e-08 -2213.3374 -2213.3374 -3383.3977 3383.3977 +Loop time of 0.166652 on 1 procs for 172 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.30695658 -2213.33737278 -2213.3373741 + Force two-norm initial, final = 0.481258 0.0058088 + Force max component initial, final = 0.0519303 0.000900609 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 172 172 + +Pair time (%) = 0.151401 (90.8484) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00134706 (0.808309) +Outpt time (%) = 0.00114441 (0.686705) +Other time (%) = 0.0127599 (7.65662) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2522 0 -2213.3374 -2213.3374 -3383.3977 3383.3977 + 2523 2.3631925e-16 -2213.3374 -2213.3374 -3383.3977 3383.3977 +Loop time of 0.00207806 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.3373741 -2213.3373741 -2213.3373741 + Force two-norm initial, final = 0.0058088 0.0058088 + Force max component initial, final = 0.000900609 0.000900609 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185061 (89.0546) +Neigh time (%) = 0 (0) +Comm time (%) = 1.57356e-05 (0.757228) +Outpt time (%) = 0 (0) +Other time (%) = 0.000211716 (10.1882) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2400 0 -2213.2979 -2213.2979 -3388.9907 3388.9907 + 2410 9.2539914e-11 -2213.2979 -2213.2979 -3388.9907 3388.9907 + 2420 1.0146578e-09 -2213.2979 -2213.2979 -3388.9905 3388.9905 + 2430 4.9547544e-09 -2213.2979 -2213.2979 -3388.99 3388.99 + 2440 2.6640791e-08 -2213.2979 -2213.2979 -3388.9871 3388.9871 + 2450 1.0494347e-07 -2213.2979 -2213.2979 -3388.9764 3388.9764 + 2460 5.0171095e-07 -2213.2982 -2213.2982 -3388.9216 3388.9216 + 2470 1.875374e-06 -2213.299 -2213.299 -3388.7243 3388.7243 + 2480 8.3018506e-06 -2213.3022 -2213.3022 -3387.755 3387.755 + 2490 1.8120237e-05 -2213.3096 -2213.3096 -3386.2452 3386.2452 + 2500 3.686714e-05 -2213.3286 -2213.3286 -3384.1972 3384.1972 + 2510 9.7142361e-07 -2213.3361 -2213.3361 -3383.7998 3383.7998 + 2520 2.1916654e-07 -2213.3362 -2213.3362 -3383.6789 3383.6789 + 2530 5.976658e-07 -2213.3365 -2213.3365 -3383.4469 3383.4469 + 2540 6.4232587e-08 -2213.3369 -2213.3369 -3383.3532 3383.3532 + 2550 2.5842435e-08 -2213.3369 -2213.3369 -3383.3946 3383.3946 + 2560 2.4238754e-07 -2213.3371 -2213.3371 -3383.4487 3383.4487 + 2570 5.1341495e-07 -2213.3373 -2213.3373 -3383.3866 3383.3866 + 2571 4.9862975e-07 -2213.3374 -2213.3374 -3383.3707 3383.3707 +Loop time of 0.16609 on 1 procs for 171 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29785881 -2213.33733725 -2213.33736148 + Force two-norm initial, final = 0.327325 0.00728645 + Force max component initial, final = 0.0334638 0.000745569 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 171 171 + +Pair time (%) = 0.150871 (90.8369) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00138044 (0.831142) +Outpt time (%) = 0.00114131 (0.687163) +Other time (%) = 0.0126972 (7.64478) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2571 0 -2213.3374 -2213.3374 -3383.3708 3383.3708 + 2572 3.7184176e-16 -2213.3374 -2213.3374 -3383.3708 3383.3708 +Loop time of 0.00206184 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33736148 -2213.33736148 -2213.33736148 + Force two-norm initial, final = 0.00728645 0.00728645 + Force max component initial, final = 0.000745569 0.000745569 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00184774 (89.6161) +Neigh time (%) = 0 (0) +Comm time (%) = 1.5974e-05 (0.774746) +Outpt time (%) = 0 (0) +Other time (%) = 0.000198126 (9.60916) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2450 0 -2213.3247 -2213.3247 -3387.0849 3387.0849 + 2460 5.6092548e-11 -2213.3247 -2213.3247 -3387.0848 3387.0848 + 2470 6.1500579e-10 -2213.3247 -2213.3247 -3387.0844 3387.0844 + 2480 3.0026021e-09 -2213.3247 -2213.3247 -3387.0827 3387.0827 + 2490 1.612875e-08 -2213.3247 -2213.3247 -3387.0732 3387.0732 + 2500 6.3278969e-08 -2213.3247 -2213.3247 -3387.0385 3387.0385 + 2510 2.9694544e-07 -2213.3249 -2213.3249 -3386.8638 3386.8638 + 2520 1.026956e-06 -2213.3253 -2213.3253 -3386.2744 3386.2744 + 2530 3.2447357e-06 -2213.3265 -2213.3265 -3384.1209 3384.1209 + 2540 5.5907052e-06 -2213.3288 -2213.3288 -3384.6505 3384.6505 + 2550 1.0001271e-05 -2213.3343 -2213.3343 -3382.4508 3382.4508 + 2560 7.5548327e-09 -2213.3357 -2213.3357 -3383.1118 3383.1118 + 2570 3.204618e-07 -2213.3359 -2213.3359 -3383.689 3383.689 + 2580 1.0287847e-06 -2213.3364 -2213.3364 -3383.2458 3383.2458 + 2590 3.2440247e-08 -2213.3371 -2213.3371 -3383.4046 3383.4046 + 2600 3.484166e-08 -2213.3371 -2213.3371 -3383.4106 3383.4106 + 2610 2.0187976e-07 -2213.3373 -2213.3373 -3383.4194 3383.4194 + 2620 7.284236e-10 -2213.3373 -2213.3373 -3383.4116 3383.4116 + 2630 2.098292e-08 -2213.3373 -2213.3373 -3383.3999 3383.3999 + 2633 3.27521e-08 -2213.3373 -2213.3373 -3383.4015 3383.4015 +Loop time of 0.180108 on 1 procs for 183 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.3246928 -2213.33731494 -2213.3373181 + Force two-norm initial, final = 0.25484 0.00911541 + Force max component initial, final = 0.0303204 0.000586904 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 183 183 + +Pair time (%) = 0.161704 (89.7817) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0014596 (0.810402) +Outpt time (%) = 0.0012126 (0.673261) +Other time (%) = 0.0157318 (8.73465) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2633 0 -2213.3373 -2213.3373 -3383.4015 3383.4015 + 2634 5.8194051e-16 -2213.3373 -2213.3373 -3383.4015 3383.4015 +Loop time of 0.0020771 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.3373181 -2213.3373181 -2213.3373181 + Force two-norm initial, final = 0.00911541 0.00911541 + Force max component initial, final = 0.000586904 0.000586904 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00184822 (88.9807) +Neigh time (%) = 0 (0) +Comm time (%) = 1.5974e-05 (0.769054) +Outpt time (%) = 0 (0) +Other time (%) = 0.000212908 (10.2502) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2400 0 -2213.2993 -2213.2993 -3391.0348 3391.0348 + 2410 2.1453945e-10 -2213.2993 -2213.2993 -3391.0347 3391.0347 + 2420 2.3521978e-09 -2213.2993 -2213.2993 -3391.034 3391.034 + 2430 1.148283e-08 -2213.2993 -2213.2993 -3391.0311 3391.0311 + 2440 6.1652875e-08 -2213.2993 -2213.2993 -3391.0149 3391.0149 + 2450 2.4136852e-07 -2213.2994 -2213.2994 -3390.9559 3390.9559 + 2460 1.1226345e-06 -2213.3 -2213.3 -3390.6568 3390.6568 + 2470 3.7184865e-06 -2213.3016 -2213.3016 -3389.6287 3389.6287 + 2480 1.0255477e-05 -2213.3057 -2213.3057 -3385.5647 3385.5647 + 2490 2.1350324e-05 -2213.3139 -2213.3139 -3385.7123 3385.7123 + 2500 3.1461397e-05 -2213.3296 -2213.3296 -3383.4416 3383.4416 + 2510 1.8134992e-06 -2213.3358 -2213.3358 -3381.0189 3381.0189 + 2520 9.0034198e-07 -2213.3371 -2213.3371 -3383.7695 3383.7695 + 2530 7.9226255e-08 -2213.3371 -2213.3371 -3383.3007 3383.3007 + 2540 2.690817e-07 -2213.3372 -2213.3372 -3383.6796 3383.6796 + 2550 6.1671634e-09 -2213.3373 -2213.3373 -3383.5917 3383.5917 + 2560 2.6129474e-08 -2213.3374 -2213.3374 -3383.2737 3383.2737 + 2569 1.4131302e-08 -2213.3374 -2213.3374 -3383.446 3383.446 +Loop time of 0.168043 on 1 procs for 169 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29928929 -2213.33737263 -2213.33737403 + Force two-norm initial, final = 0.49839 0.00807189 + Force max component initial, final = 0.0454184 0.000543783 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 169 169 + +Pair time (%) = 0.149072 (88.7107) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0013597 (0.809138) +Outpt time (%) = 0.00107622 (0.640444) +Other time (%) = 0.016535 (9.83976) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2569 0 -2213.3374 -2213.3374 -3383.446 3383.446 + 2570 4.563273e-16 -2213.3374 -2213.3374 -3383.446 3383.446 +Loop time of 0.00228095 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737403 -2213.33737403 -2213.33737403 + Force two-norm initial, final = 0.00807189 0.00807189 + Force max component initial, final = 0.000543783 0.000543783 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00199199 (87.3315) +Neigh time (%) = 0 (0) +Comm time (%) = 1.69277e-05 (0.742134) +Outpt time (%) = 0 (0) +Other time (%) = 0.000272036 (11.9264) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2450 0 -2213.2814 -2213.2814 -3378.0814 3378.0814 + 2460 4.2849706e-10 -2213.2814 -2213.2814 -3378.0816 3378.0816 + 2470 4.6979972e-09 -2213.2814 -2213.2814 -3378.0836 3378.0836 + 2480 2.2933917e-08 -2213.2814 -2213.2814 -3378.0927 3378.0927 + 2490 1.2312209e-07 -2213.2815 -2213.2815 -3378.1426 3378.1426 + 2500 4.8178618e-07 -2213.2817 -2213.2817 -3378.3235 3378.3235 + 2510 2.2355748e-06 -2213.2828 -2213.2828 -3379.2236 3379.2236 + 2520 7.2915051e-06 -2213.286 -2213.286 -3382.1133 3382.1133 + 2530 1.6062345e-05 -2213.2928 -2213.2928 -3390.9007 3390.9007 + 2540 2.5541001e-05 -2213.3019 -2213.3019 -3386.6194 3386.6194 + 2550 5.4309478e-05 -2213.3268 -2213.3268 -3384.2167 3384.2167 + 2560 6.5960416e-06 -2213.336 -2213.336 -3383.4867 3383.4867 + 2570 5.8451597e-07 -2213.3361 -2213.3361 -3382.9074 3382.9074 + 2580 9.454348e-07 -2213.3364 -2213.3364 -3382.8774 3382.8774 + 2590 1.758576e-08 -2213.3371 -2213.3371 -3382.9591 3382.9591 + 2600 3.0887089e-08 -2213.3372 -2213.3372 -3383.5614 3383.5614 + 2610 1.3748932e-07 -2213.3373 -2213.3373 -3383.5973 3383.5973 + 2620 1.5450226e-08 -2213.3373 -2213.3373 -3383.4066 3383.4066 +Loop time of 0.165882 on 1 procs for 170 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.2814196 -2213.33731219 -2213.33731364 + Force two-norm initial, final = 0.704352 0.00943311 + Force max component initial, final = 0.083632 0.000626719 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 170 170 + +Pair time (%) = 0.149864 (90.3441) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00135136 (0.81465) +Outpt time (%) = 0.00107312 (0.646919) +Other time (%) = 0.013593 (8.19436) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2620 0 -2213.3373 -2213.3373 -3383.4066 3383.4066 + 2621 6.232124e-16 -2213.3373 -2213.3373 -3383.4066 3383.4066 +Loop time of 0.00206494 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33731364 -2213.33731364 -2213.33731364 + Force two-norm initial, final = 0.00943311 0.00943311 + Force max component initial, final = 0.000626719 0.000626719 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00184393 (89.2968) +Neigh time (%) = 0 (0) +Comm time (%) = 1.50204e-05 (0.727399) +Outpt time (%) = 0 (0) +Other time (%) = 0.000205994 (9.97575) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2500 0 -2213.3154 -2213.3154 -3385.0979 3385.0979 + 2510 1.9615867e-10 -2213.3154 -2213.3154 -3385.0979 3385.0979 + 2520 2.1507415e-09 -2213.3154 -2213.3154 -3385.0981 3385.0981 + 2530 1.0500983e-08 -2213.3154 -2213.3154 -3385.0987 3385.0987 + 2540 5.6426869e-08 -2213.3154 -2213.3154 -3385.1021 3385.1021 + 2550 2.2160237e-07 -2213.3155 -2213.3155 -3385.1142 3385.1142 + 2560 1.0464276e-06 -2213.316 -2213.316 -3385.1732 3385.1732 + 2570 3.6633955e-06 -2213.3176 -2213.3176 -3385.3401 3385.3401 + 2580 1.2157161e-05 -2213.3229 -2213.3229 -3385.4726 3385.4726 + 2590 1.9685075e-05 -2213.3301 -2213.3301 -3382.9265 3382.9265 + 2600 1.3039025e-05 -2213.3348 -2213.3348 -3384.0042 3384.0042 + 2610 2.0177702e-06 -2213.3358 -2213.3358 -3384.2915 3384.2915 + 2620 8.8251602e-07 -2213.3367 -2213.3367 -3383.3677 3383.3677 + 2630 1.4730136e-07 -2213.3368 -2213.3368 -3383.3521 3383.3521 + 2640 4.7654505e-07 -2213.3371 -2213.3371 -3383.7135 3383.7135 + 2650 5.7594245e-08 -2213.3373 -2213.3373 -3383.2764 3383.2764 + 2660 5.3637832e-09 -2213.3373 -2213.3373 -3383.4459 3383.4459 + 2670 4.3749325e-08 -2213.3373 -2213.3373 -3383.3685 3383.3685 + 2675 1.0616221e-07 -2213.3374 -2213.3374 -3383.3618 3383.3618 +Loop time of 0.173266 on 1 procs for 175 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.31535072 -2213.33735022 -2213.33736353 + Force two-norm initial, final = 0.476562 0.00709915 + Force max component initial, final = 0.0601429 0.000662738 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 175 175 + +Pair time (%) = 0.154589 (89.2209) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00140905 (0.813232) +Outpt time (%) = 0.00112724 (0.650585) +Other time (%) = 0.0161402 (9.31529) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2675 0 -2213.3374 -2213.3374 -3383.3618 3383.3618 + 2676 3.5297121e-16 -2213.3374 -2213.3374 -3383.3618 3383.3618 +Loop time of 0.0020659 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33736353 -2213.33736353 -2213.33736353 + Force two-norm initial, final = 0.00709915 0.00709915 + Force max component initial, final = 0.000662738 0.000662738 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00184679 (89.3941) +Neigh time (%) = 0 (0) +Comm time (%) = 1.71661e-05 (0.830929) +Outpt time (%) = 0 (0) +Other time (%) = 0.000201941 (9.77496) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2550 0 -2213.2673 -2213.2673 -3394.1583 3394.1583 + 2560 2.3825583e-10 -2213.2673 -2213.2673 -3394.1583 3394.1583 + 2570 2.6122896e-09 -2213.2673 -2213.2673 -3394.1579 3394.1579 + 2580 1.2754058e-08 -2213.2673 -2213.2673 -3394.1563 3394.1563 + 2590 6.8521971e-08 -2213.2674 -2213.2674 -3394.1472 3394.1472 + 2600 2.689161e-07 -2213.2675 -2213.2675 -3394.114 3394.114 + 2610 1.2658547e-06 -2213.2681 -2213.2681 -3393.9458 3393.9458 + 2620 4.3819748e-06 -2213.27 -2213.27 -3393.3627 3393.3627 + 2630 1.4295322e-05 -2213.2763 -2213.2763 -3390.9016 3390.9016 + 2640 3.255791e-05 -2213.2886 -2213.2886 -3388.8149 3388.8149 + 2650 7.8881149e-05 -2213.3239 -2213.3239 -3385.5147 3385.5147 + 2660 3.6860342e-06 -2213.3364 -2213.3364 -3383.3183 3383.3183 + 2670 6.2154143e-07 -2213.3371 -2213.3371 -3383.0527 3383.0527 + 2680 4.7984814e-07 -2213.3371 -2213.3371 -3383.1279 3383.1279 + 2690 2.1495964e-07 -2213.3373 -2213.3373 -3383.3866 3383.3866 + 2700 1.9443046e-08 -2213.3373 -2213.3373 -3383.3558 3383.3558 + 2708 5.9521999e-08 -2213.3373 -2213.3373 -3383.3566 3383.3566 +Loop time of 0.154695 on 1 procs for 158 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.26731374 -2213.33732264 -2213.33732825 + Force two-norm initial, final = 0.525215 0.00994901 + Force max component initial, final = 0.0927091 0.000858681 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 158 158 + +Pair time (%) = 0.13962 (90.2552) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00126386 (0.817) +Outpt time (%) = 0.00100279 (0.648237) +Other time (%) = 0.0128081 (8.27958) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2708 0 -2213.3373 -2213.3373 -3383.3566 3383.3566 + 2709 6.9324306e-16 -2213.3373 -2213.3373 -3383.3566 3383.3566 +Loop time of 0.00211215 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33732825 -2213.33732825 -2213.33732825 + Force two-norm initial, final = 0.00994901 0.00994901 + Force max component initial, final = 0.000858681 0.000858681 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00184894 (87.5381) +Neigh time (%) = 0 (0) +Comm time (%) = 1.5974e-05 (0.756293) +Outpt time (%) = 0 (0) +Other time (%) = 0.00024724 (11.7056) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2600 0 -2213.2972 -2213.2972 -3381.369 3381.369 + 2610 5.1425394e-10 -2213.2972 -2213.2972 -3381.3692 3381.3692 + 2620 5.6383213e-09 -2213.2972 -2213.2972 -3381.3704 3381.3704 + 2630 2.7526512e-08 -2213.2972 -2213.2972 -3381.3757 3381.3757 + 2640 1.4784063e-07 -2213.2972 -2213.2972 -3381.4046 3381.4046 + 2650 5.7950248e-07 -2213.2975 -2213.2975 -3381.5095 3381.5095 + 2660 2.711143e-06 -2213.2988 -2213.2988 -3382.0289 3382.0289 + 2670 9.1557594e-06 -2213.3028 -2213.3028 -3383.6604 3383.6604 + 2680 2.5024638e-05 -2213.3135 -2213.3135 -3388.0853 3388.0853 + 2690 2.6809689e-05 -2213.323 -2213.323 -3382.6048 3382.6048 + 2700 2.3345701e-05 -2213.332 -2213.332 -3384.9748 3384.9748 + 2710 6.3250426e-06 -2213.3318 -2213.3318 -3387.6819 3387.6819 + 2720 2.784296e-06 -2213.3368 -2213.3368 -3382.9491 3382.9491 + 2730 2.0594094e-07 -2213.3369 -2213.3369 -3384.0659 3384.0659 + 2740 5.105602e-07 -2213.3372 -2213.3372 -3383.1737 3383.1737 + 2750 8.8326039e-09 -2213.3374 -2213.3374 -3383.354 3383.354 + 2760 2.860921e-09 -2213.3374 -2213.3374 -3383.4541 3383.4541 + 2764 8.5055935e-09 -2213.3374 -2213.3374 -3383.4408 3383.4408 +Loop time of 0.159871 on 1 procs for 164 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29715986 -2213.33737378 -2213.33737456 + Force two-norm initial, final = 0.771622 0.00946234 + Force max component initial, final = 0.100533 0.000754851 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 164 164 + +Pair time (%) = 0.144897 (90.6338) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00131464 (0.822312) +Outpt time (%) = 0.00106406 (0.665575) +Other time (%) = 0.0125952 (7.87833) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2764 0 -2213.3374 -2213.3374 -3383.4408 3383.4408 + 2765 6.2707992e-16 -2213.3374 -2213.3374 -3383.4408 3383.4408 +Loop time of 0.00206208 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737456 -2213.33737456 -2213.33737456 + Force two-norm initial, final = 0.00946234 0.00946234 + Force max component initial, final = 0.000754851 0.000754851 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00184369 (89.4092) +Neigh time (%) = 0 (0) +Comm time (%) = 1.78814e-05 (0.867152) +Outpt time (%) = 0 (0) +Other time (%) = 0.00020051 (9.72367) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2500 0 -2213.2185 -2213.2185 -3391.4696 3391.4696 + 2510 4.2857336e-10 -2213.2185 -2213.2185 -3391.4697 3391.4697 + 2520 4.6990536e-09 -2213.2185 -2213.2185 -3391.47 3391.47 + 2530 2.2944621e-08 -2213.2185 -2213.2185 -3391.4717 3391.4717 + 2540 1.2332812e-07 -2213.2186 -2213.2186 -3391.4807 3391.4807 + 2550 4.8503587e-07 -2213.2188 -2213.2188 -3391.5134 3391.5134 + 2560 2.3032862e-06 -2213.2199 -2213.2199 -3391.6744 3391.6744 + 2570 8.2949557e-06 -2213.2235 -2213.2235 -3392.1715 3392.1715 + 2580 3.0304404e-05 -2213.236 -2213.236 -3393.4093 3393.4093 + 2590 5.6660254e-05 -2213.2594 -2213.2594 -3392.3196 3392.3196 + 2600 0.00011858484 -2213.3143 -2213.3143 -3385.02 3385.02 + 2610 2.3906348e-06 -2213.3342 -2213.3342 -3382.4116 3382.4116 + 2620 9.7167698e-07 -2213.3364 -2213.3364 -3383.661 3383.661 + 2630 8.085761e-08 -2213.3365 -2213.3365 -3383.5049 3383.5049 + 2640 5.1929853e-07 -2213.3368 -2213.3368 -3383.3605 3383.3605 + 2650 8.4325579e-07 -2213.3373 -2213.3373 -3383.4696 3383.4696 + 2660 1.941919e-09 -2213.3373 -2213.3373 -3383.4671 3383.4671 + 2670 2.2772612e-08 -2213.3373 -2213.3373 -3383.4153 3383.4153 + 2672 3.0082056e-08 -2213.3373 -2213.3373 -3383.4043 3383.4043 +Loop time of 0.168499 on 1 procs for 172 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.21848611 -2213.33733891 -2213.33734165 + Force two-norm initial, final = 0.704414 0.00863526 + Force max component initial, final = 0.106027 0.000753688 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 172 172 + +Pair time (%) = 0.152023 (90.2217) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0013938 (0.827183) +Outpt time (%) = 0.00113797 (0.675358) +Other time (%) = 0.0139446 (8.27579) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2672 0 -2213.3373 -2213.3373 -3383.4043 3383.4043 + 2680 3.6064406e-14 -2213.3373 -2213.3373 -3383.4043 3383.4043 + 2690 4.5518599e-13 -2213.3373 -2213.3373 -3383.4043 3383.4043 + 2700 2.5288856e-12 -2213.3373 -2213.3373 -3383.4043 3383.4043 + 2710 1.3069874e-11 -2213.3373 -2213.3373 -3383.4044 3383.4044 + 2713 2.1807045e-11 -2213.3373 -2213.3373 -3383.4044 3383.4044 +Loop time of 0.040802 on 1 procs for 41 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33734165 -2213.33734166 -2213.33734166 + Force two-norm initial, final = 0.00863526 0.00863287 + Force max component initial, final = 0.000753688 0.000753405 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 41 41 + +Pair time (%) = 0.0368087 (90.213) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000331163 (0.811635) +Outpt time (%) = 0.000270128 (0.662047) +Other time (%) = 0.00339198 (8.31327) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2550 0 -2213.2662 -2213.2662 -3391.6073 3391.6073 + 2560 1.0284203e-10 -2213.2662 -2213.2662 -3391.6073 3391.6073 + 2570 1.1276517e-09 -2213.2662 -2213.2662 -3391.6071 3391.6071 + 2580 5.5074161e-09 -2213.2662 -2213.2662 -3391.6065 3391.6065 + 2590 2.9636522e-08 -2213.2662 -2213.2662 -3391.6032 3391.6032 + 2600 1.1713571e-07 -2213.2663 -2213.2663 -3391.5912 3391.5912 + 2610 5.6853522e-07 -2213.2666 -2213.2666 -3391.5303 3391.5303 + 2620 2.2488065e-06 -2213.2675 -2213.2675 -3391.3222 3391.3222 + 2630 1.1884429e-05 -2213.2722 -2213.2722 -3390.47 3390.47 + 2640 2.8874753e-05 -2213.2851 -2213.2851 -3389.5562 3389.5562 + 2650 6.7800478e-05 -2213.3198 -2213.3198 -3385.2151 3385.2151 + 2660 3.6358459e-07 -2213.3367 -2213.3367 -3383.4164 3383.4164 + 2670 2.6448857e-07 -2213.337 -2213.337 -3383.1967 3383.1967 + 2680 2.94277e-08 -2213.3371 -2213.3371 -3383.2104 3383.2104 + 2690 1.9648479e-07 -2213.3372 -2213.3372 -3383.2081 3383.2081 + 2700 2.8517721e-07 -2213.3373 -2213.3373 -3383.4294 3383.4294 + 2708 1.839256e-10 -2213.3374 -2213.3374 -3383.4482 3383.4482 +Loop time of 0.157561 on 1 procs for 158 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.26622677 -2213.33736465 -2213.33736471 + Force two-norm initial, final = 0.345064 0.00785453 + Force max component initial, final = 0.0373438 0.0012523 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 158 158 + +Pair time (%) = 0.142471 (90.4226) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00131321 (0.833461) +Outpt time (%) = 0.0011158 (0.708169) +Other time (%) = 0.0126612 (8.03575) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2708 0 -2213.3374 -2213.3374 -3383.4482 3383.4482 + 2709 4.3208245e-16 -2213.3374 -2213.3374 -3383.4482 3383.4482 +Loop time of 0.00212216 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33736471 -2213.33736471 -2213.33736471 + Force two-norm initial, final = 0.00785453 0.00785453 + Force max component initial, final = 0.0012523 0.0012523 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00191212 (90.1022) +Neigh time (%) = 0 (0) +Comm time (%) = 1.71661e-05 (0.808898) +Outpt time (%) = 0 (0) +Other time (%) = 0.000192881 (9.08887) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2600 0 -2213.2668 -2213.2668 -3391.8369 3391.8369 + 2610 1.600484e-10 -2213.2668 -2213.2668 -3391.8369 3391.8369 + 2620 1.7548275e-09 -2213.2668 -2213.2668 -3391.8367 3391.8367 + 2630 8.568358e-09 -2213.2668 -2213.2668 -3391.8358 3391.8358 + 2640 4.6050094e-08 -2213.2669 -2213.2669 -3391.8308 3391.8308 + 2650 1.8105697e-07 -2213.2669 -2213.2669 -3391.8125 3391.8125 + 2660 8.5842491e-07 -2213.2673 -2213.2673 -3391.7196 3391.7196 + 2670 3.102761e-06 -2213.2687 -2213.2687 -3391.3947 3391.3947 + 2680 1.2638376e-05 -2213.2736 -2213.2736 -3390.0643 3390.0643 + 2690 2.8225978e-05 -2213.2863 -2213.2863 -3389.5852 3389.5852 + 2700 6.5903316e-05 -2213.3199 -2213.3199 -3385.281 3385.281 + 2710 2.0881193e-06 -2213.3348 -2213.3348 -3383.1541 3383.1541 + 2720 3.8989623e-07 -2213.335 -2213.335 -3383.2897 3383.2897 + 2730 1.1099713e-06 -2213.3356 -2213.3356 -3383.4836 3383.4836 + 2740 2.6726627e-06 -2213.3368 -2213.3368 -3383.9755 3383.9755 + 2750 3.3474295e-08 -2213.3371 -2213.3371 -3383.4306 3383.4306 + 2760 1.8168613e-07 -2213.3372 -2213.3372 -3383.3717 3383.3717 + 2770 3.3614751e-08 -2213.3373 -2213.3373 -3383.247 3383.247 + 2772 9.6405286e-08 -2213.3374 -2213.3374 -3383.3542 3383.3542 +Loop time of 0.171 on 1 procs for 172 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.26682443 -2213.33734035 -2213.33735039 + Force two-norm initial, final = 0.430468 0.00841615 + Force max component initial, final = 0.0352718 0.000761054 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 172 172 + +Pair time (%) = 0.153027 (89.4895) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00139141 (0.813691) +Outpt time (%) = 0.00115824 (0.677332) +Other time (%) = 0.0154233 (9.01947) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2772 0 -2213.3374 -2213.3374 -3383.3542 3383.3542 + 2773 4.9608156e-16 -2213.3374 -2213.3374 -3383.3542 3383.3542 +Loop time of 0.00214386 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33735039 -2213.33735039 -2213.33735039 + Force two-norm initial, final = 0.00841615 0.00841615 + Force max component initial, final = 0.000761054 0.000761054 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.0018611 (86.8105) +Neigh time (%) = 0 (0) +Comm time (%) = 1.62125e-05 (0.756228) +Outpt time (%) = 0 (0) +Other time (%) = 0.000266552 (12.4333) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2550 0 -2213.3 -2213.3 -3387.6237 3387.6237 + 2560 2.4508622e-10 -2213.3 -2213.3 -3387.6237 3387.6237 + 2570 2.6871946e-09 -2213.3 -2213.3 -3387.6238 3387.6238 + 2580 1.3120154e-08 -2213.3 -2213.3 -3387.6239 3387.6239 + 2590 7.0499101e-08 -2213.3 -2213.3 -3387.6246 3387.6246 + 2600 2.7684354e-07 -2213.3002 -2213.3002 -3387.6269 3387.6269 + 2610 1.3066377e-06 -2213.3008 -2213.3008 -3387.6365 3387.6365 + 2620 4.5670665e-06 -2213.3028 -2213.3028 -3387.637 3387.637 + 2630 1.5056089e-05 -2213.3094 -2213.3094 -3387.1577 3387.1577 + 2640 2.9642266e-05 -2213.321 -2213.321 -3385.3388 3385.3388 + 2650 2.4770566e-05 -2213.3322 -2213.3322 -3383.5394 3383.5394 + 2660 1.1581597e-06 -2213.3359 -2213.3359 -3382.5344 3382.5344 + 2670 4.0693559e-07 -2213.337 -2213.337 -3383.2838 3383.2838 + 2680 6.3723417e-07 -2213.3372 -2213.3372 -3383.1312 3383.1312 + 2690 1.1042406e-07 -2213.3373 -2213.3373 -3383.5018 3383.5018 + 2700 1.6760906e-08 -2213.3374 -2213.3374 -3383.366 3383.366 + 2710 3.3092961e-08 -2213.3374 -2213.3374 -3383.3105 3383.3105 + 2720 2.7895341e-09 -2213.3374 -2213.3374 -3383.4002 3383.4002 + 2730 8.4180711e-09 -2213.3374 -2213.3374 -3383.4256 3383.4256 + 2731 1.1143418e-08 -2213.3374 -2213.3374 -3383.4082 3383.4082 +Loop time of 0.175805 on 1 procs for 181 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.2999915 -2213.33738508 -2213.33738595 + Force two-norm initial, final = 0.53269 0.00348755 + Force max component initial, final = 0.0661065 0.000325025 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 181 181 + +Pair time (%) = 0.159295 (90.6089) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00144696 (0.823049) +Outpt time (%) = 0.00120664 (0.686349) +Other time (%) = 0.0138564 (7.88169) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2731 0 -2213.3374 -2213.3374 -3383.4082 3383.4082 + 2732 8.5185842e-17 -2213.3374 -2213.3374 -3383.4082 3383.4082 +Loop time of 0.00207496 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738595 -2213.33738595 -2213.33738595 + Force two-norm initial, final = 0.00348755 0.00348755 + Force max component initial, final = 0.000325025 0.000325025 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.0018611 (89.6932) +Neigh time (%) = 0 (0) +Comm time (%) = 1.50204e-05 (0.723888) +Outpt time (%) = 0 (0) +Other time (%) = 0.000198841 (9.5829) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2600 0 -2213.2971 -2213.2971 -3383.0833 3383.0833 + 2610 2.9811376e-10 -2213.2971 -2213.2971 -3383.0833 3383.0833 + 2620 3.2686095e-09 -2213.2971 -2213.2971 -3383.0836 3383.0836 + 2630 1.5959038e-08 -2213.2971 -2213.2971 -3383.0851 3383.0851 + 2640 8.5757275e-08 -2213.2972 -2213.2972 -3383.0931 3383.0931 + 2650 3.3681981e-07 -2213.2973 -2213.2973 -3383.1222 3383.1222 + 2660 1.5907812e-06 -2213.2981 -2213.2981 -3383.2675 3383.2675 + 2670 5.5607292e-06 -2213.3005 -2213.3005 -3383.7446 3383.7446 + 2680 1.7121233e-05 -2213.308 -2213.308 -3385.4284 3385.4284 + 2690 1.6246574e-05 -2213.3143 -2213.3143 -3386.3526 3386.3526 + 2700 3.5091752e-05 -2213.3303 -2213.3303 -3384.0827 3384.0827 + 2710 1.7060613e-06 -2213.3366 -2213.3366 -3383.7391 3383.7391 + 2720 4.990968e-07 -2213.3373 -2213.3373 -3383.2557 3383.2557 + 2730 4.2269212e-08 -2213.3372 -2213.3372 -3383.6682 3383.6682 + 2740 4.4717645e-08 -2213.3373 -2213.3373 -3383.2541 3383.2541 + 2750 1.3083806e-07 -2213.3373 -2213.3373 -3383.5456 3383.5456 + 2760 1.4476076e-07 -2213.3374 -2213.3374 -3383.3951 3383.3951 + 2770 1.5816675e-08 -2213.3374 -2213.3374 -3383.3984 3383.3984 + 2780 4.1649897e-08 -2213.3374 -2213.3374 -3383.3709 3383.3709 + 2790 2.2778715e-09 -2213.3374 -2213.3374 -3383.3882 3383.3882 + 2792 1.3247796e-08 -2213.3374 -2213.3374 -3383.3937 3383.3937 +Loop time of 0.18782 on 1 procs for 192 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29711694 -2213.33738608 -2213.33738741 + Force two-norm initial, final = 0.587498 0.00198184 + Force max component initial, final = 0.155853 0.000189686 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 192 192 + +Pair time (%) = 0.169903 (90.4607) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00154567 (0.822952) +Outpt time (%) = 0.00127006 (0.676209) +Other time (%) = 0.015101 (8.04012) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2792 0 -2213.3374 -2213.3374 -3383.3937 3383.3937 + 2800 1.8996142e-15 -2213.3374 -2213.3374 -3383.3937 3383.3937 + 2810 2.3974988e-14 -2213.3374 -2213.3374 -3383.3937 3383.3937 + 2820 1.3316574e-13 -2213.3374 -2213.3374 -3383.3937 3383.3937 + 2830 6.8745955e-13 -2213.3374 -2213.3374 -3383.3937 3383.3937 + 2840 2.8963082e-12 -2213.3374 -2213.3374 -3383.3937 3383.3937 + 2850 1.2947448e-11 -2213.3374 -2213.3374 -3383.3937 3383.3937 + 2860 4.7616669e-11 -2213.3374 -2213.3374 -3383.3939 3383.3939 + 2870 1.6109455e-10 -2213.3374 -2213.3374 -3383.3942 3383.3942 + 2880 4.9409375e-10 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 2890 1.4561636e-09 -2213.3374 -2213.3374 -3383.3949 3383.3949 + 2900 1.6019013e-12 -2213.3374 -2213.3374 -3383.395 3383.395 + 2910 3.3751562e-11 -2213.3374 -2213.3374 -3383.3951 3383.3951 + 2920 7.888829e-10 -2213.3374 -2213.3374 -3383.3953 3383.3953 + 2930 5.862236e-11 -2213.3374 -2213.3374 -3383.3947 3383.3947 + 2940 2.709888e-12 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 2941 2.5618299e-12 -2213.3374 -2213.3374 -3383.3946 3383.3946 +Loop time of 0.14475 on 1 procs for 149 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738741 -2213.3373891 -2213.3373891 + Force two-norm initial, final = 0.00198184 4.52889e-05 + Force max component initial, final = 0.000189686 3.07126e-06 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 149 149 + +Pair time (%) = 0.130607 (90.2297) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00119638 (0.826518) +Outpt time (%) = 0.000990152 (0.684044) +Other time (%) = 0.011956 (8.25975) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2650 0 -2213.2674 -2213.2674 -3388.544 3388.544 + 2660 3.2480131e-10 -2213.2674 -2213.2674 -3388.544 3388.544 + 2670 3.561266e-09 -2213.2674 -2213.2674 -3388.5437 3388.5437 + 2680 1.7389043e-08 -2213.2674 -2213.2674 -3388.5427 3388.5427 + 2690 9.3472209e-08 -2213.2675 -2213.2675 -3388.537 3388.537 + 2700 3.6760421e-07 -2213.2676 -2213.2676 -3388.5163 3388.5163 + 2710 1.7471991e-06 -2213.2685 -2213.2685 -3388.412 3388.412 + 2720 6.272669e-06 -2213.2712 -2213.2712 -3388.0652 3388.0652 + 2730 2.3033363e-05 -2213.2814 -2213.2814 -3386.8817 3386.8817 + 2740 3.9991633e-05 -2213.2974 -2213.2974 -3388.5873 3388.5873 + 2750 6.9783388e-05 -2213.3261 -2213.3261 -3384.196 3384.196 + 2760 1.1589894e-06 -2213.3363 -2213.3363 -3384.4725 3384.4725 + 2770 4.1992304e-07 -2213.337 -2213.337 -3383.0685 3383.0685 + 2780 2.9345679e-08 -2213.3371 -2213.3371 -3383.5155 3383.5155 + 2790 1.7843383e-07 -2213.3372 -2213.3372 -3383.0415 3383.0415 + 2800 2.6825401e-07 -2213.3373 -2213.3373 -3383.2742 3383.2742 + 2810 5.2113088e-08 -2213.3374 -2213.3374 -3383.3909 3383.3909 + 2820 6.9536568e-09 -2213.3374 -2213.3374 -3383.4935 3383.4935 + 2825 1.2094121e-08 -2213.3374 -2213.3374 -3383.4439 3383.4439 +Loop time of 0.169771 on 1 procs for 175 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.26741921 -2213.33737938 -2213.33738067 + Force two-norm initial, final = 0.613231 0.00460086 + Force max component initial, final = 0.0841613 0.000494243 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 175 175 + +Pair time (%) = 0.154046 (90.7373) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00141335 (0.832501) +Outpt time (%) = 0.0011301 (0.665664) +Other time (%) = 0.0131819 (7.76453) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2825 0 -2213.3374 -2213.3374 -3383.4439 3383.4439 + 2826 1.4825294e-16 -2213.3374 -2213.3374 -3383.4439 3383.4439 +Loop time of 0.00209785 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738067 -2213.33738067 -2213.33738067 + Force two-norm initial, final = 0.00460086 0.00460086 + Force max component initial, final = 0.000494243 0.000494243 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.001863 (88.8055) +Neigh time (%) = 0 (0) +Comm time (%) = 1.57356e-05 (0.750085) +Outpt time (%) = 0 (0) +Other time (%) = 0.000219107 (10.4444) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2600 0 -2213.3129 -2213.3129 -3385.0412 3385.0412 + 2610 2.692144e-10 -2213.3129 -2213.3129 -3385.0413 3385.0413 + 2620 2.9517312e-09 -2213.3129 -2213.3129 -3385.0415 3385.0415 + 2630 1.4411493e-08 -2213.3129 -2213.3129 -3385.0423 3385.0423 + 2640 7.74304e-08 -2213.3129 -2213.3129 -3385.0469 3385.0469 + 2650 3.0395265e-07 -2213.3131 -2213.3131 -3385.0636 3385.0636 + 2660 1.4318632e-06 -2213.3137 -2213.3137 -3385.1447 3385.1447 + 2670 4.9647246e-06 -2213.3159 -2213.3159 -3385.3784 3385.3784 + 2680 1.5042829e-05 -2213.3223 -2213.3223 -3385.6385 3385.6385 + 2690 1.2534009e-05 -2213.3272 -2213.3272 -3383.5224 3383.5224 + 2700 1.5591141e-05 -2213.3337 -2213.3337 -3383.6874 3383.6874 + 2710 2.291622e-06 -2213.3357 -2213.3357 -3381.8324 3381.8324 + 2720 1.2254221e-06 -2213.3373 -2213.3373 -3383.4522 3383.4522 + 2730 1.0561795e-07 -2213.3373 -2213.3373 -3383.1509 3383.1509 + 2740 1.5030211e-07 -2213.3373 -2213.3373 -3383.4583 3383.4583 + 2750 1.1153953e-08 -2213.3374 -2213.3374 -3383.5123 3383.5123 + 2754 6.3160598e-08 -2213.3374 -2213.3374 -3383.4041 3383.4041 +Loop time of 0.151467 on 1 procs for 154 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.31286621 -2213.33737159 -2213.33737584 + Force two-norm initial, final = 0.558296 0.00775078 + Force max component initial, final = 0.0508422 0.000620436 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 154 154 + +Pair time (%) = 0.135814 (89.666) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00122404 (0.808123) +Outpt time (%) = 0.00100541 (0.663782) +Other time (%) = 0.0134232 (8.86213) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2754 0 -2213.3374 -2213.3374 -3383.4041 3383.4041 + 2755 4.2074303e-16 -2213.3374 -2213.3374 -3383.4041 3383.4041 +Loop time of 0.00206494 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737584 -2213.33737584 -2213.33737584 + Force two-norm initial, final = 0.00775078 0.00775078 + Force max component initial, final = 0.000620436 0.000620436 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185013 (89.597) +Neigh time (%) = 0 (0) +Comm time (%) = 1.71661e-05 (0.831313) +Outpt time (%) = 0 (0) +Other time (%) = 0.000197649 (9.57164) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2650 0 -2213.2666 -2213.2666 -3392.0158 3392.0158 + 2660 1.2650108e-10 -2213.2666 -2213.2666 -3392.0158 3392.0158 + 2670 1.3870157e-09 -2213.2666 -2213.2666 -3392.0156 3392.0156 + 2680 6.7726226e-09 -2213.2666 -2213.2666 -3392.0147 3392.0147 + 2690 3.640659e-08 -2213.2667 -2213.2667 -3392.0098 3392.0098 + 2700 1.4321195e-07 -2213.2667 -2213.2667 -3391.992 3391.992 + 2710 6.813986e-07 -2213.2671 -2213.2671 -3391.9022 3391.9022 + 2720 2.4704788e-06 -2213.2681 -2213.2681 -3391.5972 3391.5972 + 2730 1.0118109e-05 -2213.2726 -2213.2726 -3390.4097 3390.4097 + 2740 3.1226681e-05 -2213.2853 -2213.2853 -3389.6116 3389.6116 + 2750 8.9822928e-05 -2213.3233 -2213.3233 -3385.143 3385.143 + 2760 2.2753349e-06 -2213.3365 -2213.3365 -3383.7891 3383.7891 + 2770 4.0992164e-07 -2213.3369 -2213.3369 -3383.1569 3383.1569 + 2780 4.7710714e-07 -2213.3371 -2213.3371 -3383.0174 3383.0174 + 2790 2.024359e-07 -2213.3373 -2213.3373 -3383.3684 3383.3684 + 2800 2.1576772e-08 -2213.3373 -2213.3373 -3383.3362 3383.3362 + 2810 8.641208e-08 -2213.3373 -2213.3373 -3383.3263 3383.3263 + 2813 1.2304127e-07 -2213.3373 -2213.3373 -3383.3889 3383.3889 +Loop time of 0.158759 on 1 procs for 163 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.26663661 -2213.33734047 -2213.33734905 + Force two-norm initial, final = 0.382703 0.0090853 + Force max component initial, final = 0.0337521 0.000942166 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 163 163 + +Pair time (%) = 0.144277 (90.8777) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00130892 (0.824468) +Outpt time (%) = 0.00107861 (0.679398) +Other time (%) = 0.012095 (7.61844) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2813 0 -2213.3373 -2213.3373 -3383.3889 3383.3889 + 2814 5.7810259e-16 -2213.3373 -2213.3373 -3383.3889 3383.3889 +Loop time of 0.00206304 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33734905 -2213.33734905 -2213.33734905 + Force two-norm initial, final = 0.0090853 0.0090853 + Force max component initial, final = 0.000942166 0.000942166 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00184989 (89.6683) +Neigh time (%) = 0 (0) +Comm time (%) = 1.7643e-05 (0.855195) +Outpt time (%) = 0 (0) +Other time (%) = 0.000195503 (9.47648) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2700 0 -2213.3094 -2213.3094 -3387.1912 3387.1912 + 2710 9.3325203e-11 -2213.3094 -2213.3094 -3387.1912 3387.1912 + 2720 1.0232755e-09 -2213.3094 -2213.3094 -3387.191 3387.191 + 2730 4.996903e-09 -2213.3094 -2213.3094 -3387.1902 3387.1902 + 2740 2.687132e-08 -2213.3094 -2213.3094 -3387.1859 3387.1859 + 2750 1.0586752e-07 -2213.3095 -2213.3095 -3387.1702 3387.1702 + 2760 5.0715399e-07 -2213.3097 -2213.3097 -3387.0912 3387.0912 + 2770 1.8805027e-06 -2213.3105 -2213.3105 -3386.8239 3386.8239 + 2780 7.8182922e-06 -2213.3139 -2213.3139 -3385.7543 3385.7543 + 2790 1.7565972e-05 -2213.321 -2213.321 -3384.6794 3384.6794 + 2800 2.935201e-05 -2213.3329 -2213.3329 -3384.6777 3384.6777 + 2810 3.4263186e-07 -2213.3365 -2213.3365 -3384.4504 3384.4504 + 2820 2.2446085e-07 -2213.337 -2213.337 -3383.3297 3383.3297 + 2830 4.2871522e-07 -2213.3372 -2213.3372 -3383.3485 3383.3485 + 2840 3.6601039e-08 -2213.3373 -2213.3373 -3383.4901 3383.4901 + 2850 7.0343104e-08 -2213.3373 -2213.3373 -3383.5976 3383.5976 + 2858 2.2853801e-08 -2213.3374 -2213.3374 -3383.3426 3383.3426 +Loop time of 0.154406 on 1 procs for 158 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.30940628 -2213.3373529 -2213.33735618 + Force two-norm initial, final = 0.328711 0.00963518 + Force max component initial, final = 0.0555882 0.000891589 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 158 158 + +Pair time (%) = 0.139786 (90.5314) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00124264 (0.804785) +Outpt time (%) = 0.00100088 (0.648214) +Other time (%) = 0.0123765 (8.01558) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2858 0 -2213.3374 -2213.3374 -3383.3426 3383.3426 + 2859 6.5019894e-16 -2213.3374 -2213.3374 -3383.3426 3383.3426 +Loop time of 0.002074 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33735618 -2213.33735618 -2213.33735618 + Force two-norm initial, final = 0.00963518 0.00963518 + Force max component initial, final = 0.000891589 0.000891589 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00184417 (88.9183) +Neigh time (%) = 0 (0) +Comm time (%) = 1.71661e-05 (0.827681) +Outpt time (%) = 0 (0) +Other time (%) = 0.000212669 (10.2541) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2650 0 -2213.2839 -2213.2839 -3387.3383 3387.3383 + 2660 1.3325242e-10 -2213.2839 -2213.2839 -3387.3383 3387.3383 + 2670 1.4610032e-09 -2213.2839 -2213.2839 -3387.3385 3387.3385 + 2680 7.1329858e-09 -2213.2839 -2213.2839 -3387.3391 3387.3391 + 2690 3.8318827e-08 -2213.2839 -2213.2839 -3387.3423 3387.3423 + 2700 1.503387e-07 -2213.284 -2213.284 -3387.3539 3387.3539 + 2710 7.0666506e-07 -2213.2843 -2213.2843 -3387.4106 3387.4106 + 2720 2.4474164e-06 -2213.2854 -2213.2854 -3387.5793 3387.5793 + 2730 8.8263583e-06 -2213.2891 -2213.2891 -3387.9339 3387.9339 + 2740 2.7054094e-05 -2213.2995 -2213.2995 -3387.132 3387.132 + 2750 5.4344384e-05 -2213.3258 -2213.3258 -3384.3896 3384.3896 + 2760 9.4000654e-07 -2213.3369 -2213.3369 -3383.5172 3383.5172 + 2770 1.8139933e-07 -2213.3371 -2213.3371 -3383.5291 3383.5291 + 2780 2.7823199e-07 -2213.3372 -2213.3372 -3383.4824 3383.4824 + 2790 1.2930188e-07 -2213.3373 -2213.3373 -3383.4283 3383.4283 + 2800 1.1590467e-08 -2213.3373 -2213.3373 -3383.4274 3383.4274 + 2810 4.1499875e-08 -2213.3374 -2213.3374 -3383.4123 3383.4123 + 2820 8.6050581e-09 -2213.3374 -2213.3374 -3383.4041 3383.4041 + 2823 2.8909877e-08 -2213.3374 -2213.3374 -3383.3901 3383.3901 +Loop time of 0.167672 on 1 procs for 173 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.28389711 -2213.33738144 -2213.33738187 + Force two-norm initial, final = 0.392783 0.00598893 + Force max component initial, final = 0.0302606 0.000441225 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 173 173 + +Pair time (%) = 0.152295 (90.829) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00137496 (0.820029) +Outpt time (%) = 0.00113297 (0.675703) +Other time (%) = 0.0128694 (7.67531) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2823 0 -2213.3374 -2213.3374 -3383.3902 3383.3902 + 2824 2.5120287e-16 -2213.3374 -2213.3374 -3383.3902 3383.3902 +Loop time of 0.00207305 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738187 -2213.33738187 -2213.33738187 + Force two-norm initial, final = 0.00598893 0.00598893 + Force max component initial, final = 0.000441225 0.000441225 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00184894 (89.1892) +Neigh time (%) = 0 (0) +Comm time (%) = 1.66893e-05 (0.80506) +Outpt time (%) = 0 (0) +Other time (%) = 0.000207424 (10.0058) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2700 0 -2213.2586 -2213.2586 -3391.4328 3391.4328 + 2710 9.5061011e-10 -2213.2586 -2213.2586 -3391.4328 3391.4328 + 2720 1.0422314e-08 -2213.2586 -2213.2586 -3391.4325 3391.4325 + 2730 5.0876516e-08 -2213.2586 -2213.2586 -3391.431 3391.431 + 2740 2.7308652e-07 -2213.2588 -2213.2588 -3391.4227 3391.4227 + 2750 1.0680209e-06 -2213.2592 -2213.2592 -3391.3922 3391.3922 + 2760 4.9400481e-06 -2213.2616 -2213.2616 -3391.2262 3391.2262 + 2770 1.5962594e-05 -2213.2684 -2213.2684 -3390.526 3390.526 + 2780 3.2560881e-05 -2213.2815 -2213.2815 -3386.595 3386.595 + 2790 4.0610718e-05 -2213.2964 -2213.2964 -3389.8366 3389.8366 + 2800 5.6527969e-05 -2213.3224 -2213.3224 -3382.6159 3382.6159 + 2810 1.1801052e-07 -2213.3293 -2213.3293 -3382.141 3382.141 + 2820 1.983121e-06 -2213.3305 -2213.3305 -3384.3946 3384.3946 + 2830 5.2419811e-06 -2213.3332 -2213.3332 -3383.167 3383.167 + 2840 1.3391532e-06 -2213.3363 -2213.3363 -3383.3399 3383.3399 + 2850 2.9509319e-07 -2213.3364 -2213.3364 -3383.3132 3383.3132 + 2860 1.0713274e-06 -2213.3369 -2213.3369 -3383.8121 3383.8121 + 2870 1.2913551e-07 -2213.337 -2213.337 -3383.605 3383.605 + 2880 2.5920638e-07 -2213.3373 -2213.3373 -3383.5375 3383.5375 + 2890 2.2027453e-08 -2213.3373 -2213.3373 -3383.4382 3383.4382 + 2895 5.8449425e-08 -2213.3373 -2213.3373 -3383.3994 3383.3994 +Loop time of 0.189467 on 1 procs for 195 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.25858867 -2213.337299 -2213.33730558 + Force two-norm initial, final = 1.0491 0.00997267 + Force max component initial, final = 0.121913 0.000641319 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 195 195 + +Pair time (%) = 0.172755 (91.1797) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00154233 (0.814036) +Outpt time (%) = 0.00126362 (0.666933) +Other time (%) = 0.0139055 (7.33929) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2895 0 -2213.3373 -2213.3373 -3383.3994 3383.3994 + 2896 6.9654552e-16 -2213.3373 -2213.3373 -3383.3994 3383.3994 +Loop time of 0.00206304 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33730558 -2213.33730558 -2213.33730558 + Force two-norm initial, final = 0.00997267 0.00997267 + Force max component initial, final = 0.000641319 0.000641319 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00184917 (89.6337) +Neigh time (%) = 0 (0) +Comm time (%) = 1.81198e-05 (0.878308) +Outpt time (%) = 0 (0) +Other time (%) = 0.000195742 (9.48804) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2750 0 -2213.2899 -2213.2899 -3391.4875 3391.4875 + 2760 1.548515e-10 -2213.2899 -2213.2899 -3391.4875 3391.4875 + 2770 1.6978675e-09 -2213.2899 -2213.2899 -3391.4872 3391.4872 + 2780 8.2906036e-09 -2213.2899 -2213.2899 -3391.4859 3391.4859 + 2790 4.4569879e-08 -2213.2899 -2213.2899 -3391.4785 3391.4785 + 2800 1.7538151e-07 -2213.29 -2213.29 -3391.4519 3391.4519 + 2810 8.3554157e-07 -2213.2904 -2213.2904 -3391.3174 3391.3174 + 2820 3.0429225e-06 -2213.2917 -2213.2917 -3390.8638 3390.8638 + 2830 1.2483487e-05 -2213.297 -2213.297 -3389.1303 3389.1303 + 2840 3.4195467e-05 -2213.31 -2213.31 -3388.5166 3388.5166 + 2850 4.819787e-05 -2213.3313 -2213.3313 -3383.8253 3383.8253 + 2860 1.7448916e-06 -2213.3348 -2213.3348 -3382.6208 3382.6208 + 2870 2.0026503e-07 -2213.3362 -2213.3362 -3382.722 3382.722 + 2880 9.494359e-07 -2213.3368 -2213.3368 -3383.0212 3383.0212 + 2890 2.3712436e-07 -2213.3372 -2213.3372 -3383.3224 3383.3224 + 2900 4.1354604e-08 -2213.3372 -2213.3372 -3383.3319 3383.3319 + 2910 1.9074533e-07 -2213.3373 -2213.3373 -3383.3757 3383.3757 + 2916 2.0419819e-08 -2213.3373 -2213.3373 -3383.4025 3383.4025 +Loop time of 0.165023 on 1 procs for 166 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.28989121 -2213.33731511 -2213.3373168 + Force two-norm initial, final = 0.423421 0.00980518 + Force max component initial, final = 0.0519817 0.000855214 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 166 166 + +Pair time (%) = 0.146823 (88.9714) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00132251 (0.801408) +Outpt time (%) = 0.00108624 (0.658232) +Other time (%) = 0.0157909 (9.56893) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2916 0 -2213.3373 -2213.3373 -3383.4025 3383.4025 + 2917 6.7334467e-16 -2213.3373 -2213.3373 -3383.4025 3383.4025 +Loop time of 0.00213313 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.3373168 -2213.3373168 -2213.3373168 + Force two-norm initial, final = 0.00980518 0.00980518 + Force max component initial, final = 0.000855214 0.000855214 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185895 (87.1465) +Neigh time (%) = 0 (0) +Comm time (%) = 1.66893e-05 (0.782385) +Outpt time (%) = 0 (0) +Other time (%) = 0.000257492 (12.0711) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2700 0 -2213.3146 -2213.3146 -3373.9619 3373.9619 + 2710 2.5457349e-10 -2213.3146 -2213.3146 -3373.9621 3373.9621 + 2720 2.7911356e-09 -2213.3146 -2213.3146 -3373.9642 3373.9642 + 2730 1.3625821e-08 -2213.3146 -2213.3146 -3373.9734 3373.9734 + 2740 7.3163787e-08 -2213.3147 -2213.3147 -3374.0237 3374.0237 + 2750 2.8652294e-07 -2213.3148 -2213.3148 -3374.2065 3374.2065 + 2760 1.3339075e-06 -2213.3154 -2213.3154 -3375.1186 3375.1186 + 2770 4.4126407e-06 -2213.3173 -2213.3173 -3378.079 3378.079 + 2780 9.6683445e-06 -2213.3214 -2213.3214 -3387.3904 3387.3904 + 2790 1.0218743e-05 -2213.3251 -2213.3251 -3383.3405 3383.3405 + 2800 1.7494008e-05 -2213.3326 -2213.3326 -3384.8353 3384.8353 + 2810 1.9593133e-06 -2213.3358 -2213.3358 -3382.6895 3382.6895 + 2820 2.1480141e-07 -2213.3373 -2213.3373 -3383.4412 3383.4412 + 2830 2.3682117e-07 -2213.3374 -2213.3374 -3383.2715 3383.2715 + 2840 9.3286593e-08 -2213.3374 -2213.3374 -3383.49 3383.49 + 2850 7.7693952e-08 -2213.3374 -2213.3374 -3383.5096 3383.5096 + 2860 3.1379467e-10 -2213.3374 -2213.3374 -3383.3855 3383.3855 + 2863 1.1217323e-09 -2213.3374 -2213.3374 -3383.3875 3383.3875 +Loop time of 0.161436 on 1 procs for 163 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.31461814 -2213.33738572 -2213.3373859 + Force two-norm initial, final = 0.542903 0.00594547 + Force max component initial, final = 0.0689803 0.00079796 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 163 163 + +Pair time (%) = 0.144036 (89.222) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0012815 (0.793814) +Outpt time (%) = 0.00108004 (0.669019) +Other time (%) = 0.015038 (9.31516) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2863 0 -2213.3374 -2213.3374 -3383.3875 3383.3875 + 2870 1.2480016e-14 -2213.3374 -2213.3374 -3383.3875 3383.3875 + 2880 1.7233504e-13 -2213.3374 -2213.3374 -3383.3875 3383.3875 + 2890 1.0307103e-12 -2213.3374 -2213.3374 -3383.3875 3383.3875 + 2900 5.2045981e-12 -2213.3374 -2213.3374 -3383.3875 3383.3875 + 2910 2.2802591e-11 -2213.3374 -2213.3374 -3383.3876 3383.3876 + 2920 9.904873e-11 -2213.3374 -2213.3374 -3383.3878 3383.3878 + 2930 3.7584777e-10 -2213.3374 -2213.3374 -3383.3888 3383.3888 + 2940 1.1354956e-09 -2213.3374 -2213.3374 -3383.3925 3383.3925 + 2950 1.7110734e-09 -2213.3374 -2213.3374 -3383.4 3383.4 + 2960 1.7370053e-09 -2213.3374 -2213.3374 -3383.3893 3383.3893 + 2970 6.05698e-12 -2213.3374 -2213.3374 -3383.3799 3383.3799 + 2980 1.6360827e-10 -2213.3374 -2213.3374 -3383.3957 3383.3957 + 2990 8.4076698e-10 -2213.3374 -2213.3374 -3383.3202 3383.3202 + 3000 1.1215039e-11 -2213.3374 -2213.3374 -3383.3965 3383.3965 +Loop time of 0.137422 on 1 procs for 137 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.3373859 -2213.3373891 -2213.3373891 + Force two-norm initial, final = 0.00594547 0.000245054 + Force max component initial, final = 0.00079796 3.3225e-05 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 137 137 + +Pair time (%) = 0.121582 (88.4732) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00112224 (0.816636) +Outpt time (%) = 0.000879049 (0.639672) +Other time (%) = 0.013839 (10.0705) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2750 0 -2213.2503 -2213.2503 -3383.6805 3383.6805 + 2760 6.3933998e-10 -2213.2503 -2213.2503 -3383.6806 3383.6806 + 2770 7.0097899e-09 -2213.2503 -2213.2503 -3383.6818 3383.6818 + 2780 3.4222611e-08 -2213.2503 -2213.2503 -3383.6871 3383.6871 + 2790 1.8381596e-07 -2213.2504 -2213.2504 -3383.716 3383.716 + 2800 7.2076664e-07 -2213.2507 -2213.2507 -3383.8207 3383.8207 + 2810 3.3762721e-06 -2213.2523 -2213.2523 -3384.339 3384.339 + 2820 1.1482521e-05 -2213.2573 -2213.2573 -3385.9673 3385.9673 + 2830 3.2222345e-05 -2213.2709 -2213.2709 -3390.5062 3390.5062 + 2840 4.8729415e-05 -2213.2896 -2213.2896 -3388.1129 3388.1129 + 2850 7.6420076e-05 -2213.3227 -2213.3227 -3386.0618 3386.0618 + 2860 5.4016962e-06 -2213.3351 -2213.3351 -3383.4933 3383.4933 + 2870 7.117383e-07 -2213.3356 -2213.3356 -3383.3242 3383.3242 + 2880 1.4412704e-06 -2213.3363 -2213.3363 -3383.5112 3383.5112 + 2890 2.2432109e-06 -2213.337 -2213.337 -3382.8985 3382.8985 + 2900 1.7525078e-08 -2213.3372 -2213.3372 -3383.3911 3383.3911 + 2910 9.9277993e-08 -2213.3373 -2213.3373 -3383.4452 3383.4452 + 2919 1.1670833e-08 -2213.3373 -2213.3373 -3383.4027 3383.4027 +Loop time of 0.167042 on 1 procs for 169 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.2502563 -2213.33733666 -2213.33733823 + Force two-norm initial, final = 0.860363 0.00942471 + Force max component initial, final = 0.121147 0.00072731 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 169 169 + +Pair time (%) = 0.149282 (89.3676) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00136971 (0.819982) +Outpt time (%) = 0.00107121 (0.641285) +Other time (%) = 0.0153196 (9.1711) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2919 0 -2213.3373 -2213.3373 -3383.4027 3383.4027 + 2920 6.2210286e-16 -2213.3373 -2213.3373 -3383.4027 3383.4027 +Loop time of 0.00224614 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33733823 -2213.33733823 -2213.33733823 + Force two-norm initial, final = 0.00942471 0.00942471 + Force max component initial, final = 0.00072731 0.00072731 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00197983 (88.1435) +Neigh time (%) = 0 (0) +Comm time (%) = 1.69277e-05 (0.753635) +Outpt time (%) = 0 (0) +Other time (%) = 0.000249386 (11.1029) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2800 0 -2213.3077 -2213.3077 -3386.6934 3386.6934 + 2810 9.403944e-11 -2213.3077 -2213.3077 -3386.6934 3386.6934 + 2820 1.031099e-09 -2213.3077 -2213.3077 -3386.6934 3386.6934 + 2830 5.0349323e-09 -2213.3077 -2213.3077 -3386.6936 3386.6936 + 2840 2.7070734e-08 -2213.3077 -2213.3077 -3386.6948 3386.6948 + 2850 1.0657841e-07 -2213.3077 -2213.3077 -3386.6989 3386.6989 + 2860 5.0879429e-07 -2213.308 -2213.308 -3386.7193 3386.7193 + 2870 1.8632709e-06 -2213.3088 -2213.3088 -3386.7812 3386.7812 + 2880 7.309896e-06 -2213.312 -2213.312 -3386.9237 3386.9237 + 2890 1.7557923e-05 -2213.3194 -2213.3194 -3386.5585 3386.5585 + 2900 3.1325878e-05 -2213.3329 -2213.3329 -3383.871 3383.871 + 2910 5.0193981e-07 -2213.3363 -2213.3363 -3382.5806 3382.5806 + 2920 4.0602792e-08 -2213.337 -2213.337 -3383.2678 3383.2678 + 2930 1.9352651e-08 -2213.3371 -2213.3371 -3383.0827 3383.0827 + 2940 1.9894753e-07 -2213.3372 -2213.3372 -3383.1314 3383.1314 + 2950 3.0326746e-07 -2213.3374 -2213.3374 -3383.4321 3383.4321 + 2955 2.1354897e-09 -2213.3374 -2213.3374 -3383.4361 3383.4361 +Loop time of 0.15109 on 1 procs for 155 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.30766026 -2213.3373787 -2213.3373791 + Force two-norm initial, final = 0.329967 0.00469731 + Force max component initial, final = 0.0636933 0.000376642 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 155 155 + +Pair time (%) = 0.136514 (90.3526) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00124884 (0.826552) +Outpt time (%) = 0.000988007 (0.65392) +Other time (%) = 0.0123394 (8.16689) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2955 0 -2213.3374 -2213.3374 -3383.4361 3383.4361 + 2956 1.5453424e-16 -2213.3374 -2213.3374 -3383.4361 3383.4361 +Loop time of 0.00210309 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.3373791 -2213.3373791 -2213.3373791 + Force two-norm initial, final = 0.00469731 0.00469731 + Force max component initial, final = 0.000376642 0.000376642 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185513 (88.21) +Neigh time (%) = 0 (0) +Comm time (%) = 1.71661e-05 (0.816234) +Outpt time (%) = 0 (0) +Other time (%) = 0.000230789 (10.9738) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2750 0 -2213.3254 -2213.3254 -3384.6162 3384.6162 + 2760 1.7695438e-10 -2213.3254 -2213.3254 -3384.6162 3384.6162 + 2770 1.9401878e-09 -2213.3254 -2213.3254 -3384.6161 3384.6161 + 2780 9.4732885e-09 -2213.3255 -2213.3255 -3384.6161 3384.6161 + 2790 5.0910998e-08 -2213.3255 -2213.3255 -3384.6158 3384.6158 + 2800 2.0009783e-07 -2213.3256 -2213.3256 -3384.6148 3384.6148 + 2810 9.471496e-07 -2213.326 -2213.326 -3384.6083 3384.6083 + 2820 3.3625196e-06 -2213.3275 -2213.3275 -3384.5724 3384.5724 + 2830 1.0949308e-05 -2213.3317 -2213.3317 -3384.1972 3384.1972 + 2840 5.3177821e-06 -2213.3337 -2213.3337 -3383.7235 3383.7235 + 2850 5.0810605e-06 -2213.3358 -2213.3358 -3383.2819 3383.2819 + 2860 1.3337106e-06 -2213.3369 -2213.3369 -3383.2531 3383.2531 + 2870 1.3751651e-07 -2213.3371 -2213.3371 -3383.2684 3383.2684 + 2880 1.9875247e-07 -2213.3372 -2213.3372 -3383.4003 3383.4003 + 2890 2.9091841e-07 -2213.3373 -2213.3373 -3383.651 3383.651 + 2900 7.8671389e-09 -2213.3374 -2213.3374 -3383.4191 3383.4191 + 2910 2.9677589e-08 -2213.3374 -2213.3374 -3383.3969 3383.3969 + 2919 3.0965781e-09 -2213.3374 -2213.3374 -3383.3977 3383.3977 +Loop time of 0.163813 on 1 procs for 169 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.32544812 -2213.33737982 -2213.33738024 + Force two-norm initial, final = 0.452633 0.00468183 + Force max component initial, final = 0.0407944 0.000388237 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 169 169 + +Pair time (%) = 0.148484 (90.6427) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00135374 (0.826395) +Outpt time (%) = 0.00105047 (0.641264) +Other time (%) = 0.0129242 (7.88961) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2919 0 -2213.3374 -2213.3374 -3383.3977 3383.3977 + 2920 1.5351744e-16 -2213.3374 -2213.3374 -3383.3977 3383.3977 +Loop time of 0.00219703 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738024 -2213.33738024 -2213.33738024 + Force two-norm initial, final = 0.00468183 0.00468183 + Force max component initial, final = 0.000388237 0.000388237 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00198483 (90.3418) +Neigh time (%) = 0 (0) +Comm time (%) = 1.45435e-05 (0.661964) +Outpt time (%) = 0 (0) +Other time (%) = 0.000197649 (8.9962) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2800 0 -2213.2914 -2213.2914 -3383.0687 3383.0687 + 2810 2.156113e-10 -2213.2914 -2213.2914 -3383.0687 3383.0687 + 2820 2.3640096e-09 -2213.2914 -2213.2914 -3383.0695 3383.0695 + 2830 1.1542043e-08 -2213.2914 -2213.2914 -3383.0727 3383.0727 + 2840 6.2011692e-08 -2213.2915 -2213.2915 -3383.0906 3383.0906 + 2850 2.4345714e-07 -2213.2916 -2213.2916 -3383.1553 3383.1553 + 2860 1.1466465e-06 -2213.2921 -2213.2921 -3383.4779 3383.4779 + 2870 4.0039609e-06 -2213.2938 -2213.2938 -3384.5224 3384.5224 + 2880 1.3131612e-05 -2213.299 -2213.299 -3387.8392 3387.8392 + 2890 2.1890946e-05 -2213.3079 -2213.3079 -3386.9569 3386.9569 + 2900 4.0186948e-05 -2213.3276 -2213.3276 -3384.5429 3384.5429 + 2910 2.6276004e-06 -2213.3358 -2213.3358 -3383.0698 3383.0698 + 2920 2.5562189e-07 -2213.336 -2213.336 -3383.0778 3383.0778 + 2930 7.242873e-07 -2213.3364 -2213.3364 -3383.2941 3383.2941 + 2940 1.5040753e-06 -2213.3371 -2213.3371 -3382.6649 3382.6649 + 2950 1.6412566e-08 -2213.3372 -2213.3372 -3383.451 3383.451 + 2960 1.022563e-07 -2213.3373 -2213.3373 -3383.5629 3383.5629 + 2969 1.3451e-08 -2213.3373 -2213.3373 -3383.4045 3383.4045 +Loop time of 0.167518 on 1 procs for 169 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29141735 -2213.33733361 -2213.33733525 + Force two-norm initial, final = 0.499633 0.00892127 + Force max component initial, final = 0.0972565 0.00067889 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 169 169 + +Pair time (%) = 0.149909 (89.4885) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00136042 (0.812101) +Outpt time (%) = 0.00106168 (0.633769) +Other time (%) = 0.0151865 (9.06561) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2969 0 -2213.3373 -2213.3373 -3383.4045 3383.4045 + 2970 5.5741578e-16 -2213.3373 -2213.3373 -3383.4045 3383.4045 +Loop time of 0.00227714 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33733525 -2213.33733525 -2213.33733525 + Force two-norm initial, final = 0.00892127 0.00892127 + Force max component initial, final = 0.00067889 0.00067889 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00199175 (87.4673) +Neigh time (%) = 0 (0) +Comm time (%) = 1.50204e-05 (0.659617) +Outpt time (%) = 0 (0) +Other time (%) = 0.000270367 (11.8731) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2850 0 -2213.3032 -2213.3032 -3384.7419 3384.7419 + 2860 3.8134359e-10 -2213.3032 -2213.3032 -3384.7419 3384.7419 + 2870 4.1809854e-09 -2213.3033 -2213.3033 -3384.7421 3384.7421 + 2880 2.040963e-08 -2213.3033 -2213.3033 -3384.7428 3384.7428 + 2890 1.0955482e-07 -2213.3033 -2213.3033 -3384.7468 3384.7468 + 2900 4.2853406e-07 -2213.3035 -2213.3035 -3384.7612 3384.7612 + 2910 1.9835133e-06 -2213.3045 -2213.3045 -3384.8278 3384.8278 + 2920 6.4423013e-06 -2213.3072 -2213.3072 -3384.9833 3384.9833 + 2930 1.3879655e-05 -2213.3126 -2213.3126 -3384.7858 3384.7858 + 2940 1.7836518e-05 -2213.3197 -2213.3197 -3385.1351 3385.1351 + 2950 2.3469605e-05 -2213.331 -2213.331 -3382.8648 3382.8648 + 2960 2.4477267e-06 -2213.3353 -2213.3353 -3384.0894 3384.0894 + 2970 6.7879134e-07 -2213.3357 -2213.3357 -3383.6386 3383.6386 + 2980 1.3520132e-06 -2213.3364 -2213.3364 -3383.5703 3383.5703 + 2990 2.0246054e-07 -2213.3369 -2213.3369 -3383.8862 3383.8862 + 3000 5.9682768e-08 -2213.337 -2213.337 -3383.3185 3383.3185 + 3010 2.2767653e-07 -2213.3371 -2213.3371 -3383.3836 3383.3836 + 3020 4.3647065e-07 -2213.3373 -2213.3373 -3383.2774 3383.2774 + 3030 1.0555807e-08 -2213.3373 -2213.3373 -3383.4254 3383.4254 + 3033 1.794923e-08 -2213.3373 -2213.3373 -3383.4045 3383.4045 +Loop time of 0.183207 on 1 procs for 183 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.30324955 -2213.33733688 -2213.3373379 + Force two-norm initial, final = 0.664468 0.00838472 + Force max component initial, final = 0.0842257 0.000647751 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 183 183 + +Pair time (%) = 0.161125 (87.9468) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00143862 (0.785242) +Outpt time (%) = 0.00119019 (0.64964) +Other time (%) = 0.0194535 (10.6183) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 3033 0 -2213.3373 -2213.3373 -3383.4045 3383.4045 + 3034 4.9238329e-16 -2213.3373 -2213.3373 -3383.4045 3383.4045 +Loop time of 0.00223398 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.3373379 -2213.3373379 -2213.3373379 + Force two-norm initial, final = 0.00838472 0.00838472 + Force max component initial, final = 0.000647751 0.000647751 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00184703 (82.6788) +Neigh time (%) = 0 (0) +Comm time (%) = 1.5974e-05 (0.715048) +Outpt time (%) = 0 (0) +Other time (%) = 0.000370979 (16.6062) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2800 0 -2213.2992 -2213.2992 -3398.9572 3398.9572 + 2810 1.62796e-10 -2213.2992 -2213.2992 -3398.9571 3398.9571 + 2820 1.7849008e-09 -2213.2993 -2213.2993 -3398.9555 3398.9555 + 2830 8.7137701e-09 -2213.2993 -2213.2993 -3398.9483 3398.9483 + 2840 4.6795227e-08 -2213.2993 -2213.2993 -3398.9094 3398.9094 + 2850 1.8334674e-07 -2213.2994 -2213.2994 -3398.7676 3398.7676 + 2860 8.5615245e-07 -2213.2998 -2213.2998 -3398.0532 3398.0532 + 2870 2.8781179e-06 -2213.301 -2213.301 -3395.6426 3395.6426 + 2880 8.4930817e-06 -2213.3045 -2213.3045 -3386.4579 3386.4579 + 2890 1.9477078e-05 -2213.312 -2213.312 -3386.1368 3386.1368 + 2900 3.5892277e-05 -2213.3295 -2213.3295 -3380.6322 3380.6322 + 2910 2.024221e-06 -2213.3359 -2213.3359 -3375.6113 3375.6113 + 2920 1.1027014e-06 -2213.3372 -2213.3372 -3384.0386 3384.0386 + 2930 3.4255151e-08 -2213.3372 -2213.3372 -3383.2778 3383.2778 + 2940 1.479196e-07 -2213.3373 -2213.3373 -3383.3567 3383.3567 + 2950 1.9916225e-07 -2213.3374 -2213.3374 -3383.2902 3383.2902 + 2960 3.2596572e-09 -2213.3374 -2213.3374 -3383.4481 3383.4481 + 2962 8.5629609e-09 -2213.3374 -2213.3374 -3383.4025 3383.4025 +Loop time of 0.160011 on 1 procs for 162 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29924988 -2213.3373856 -2213.33738681 + Force two-norm initial, final = 0.434148 0.00499658 + Force max component initial, final = 0.0470123 0.000634405 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 162 162 + +Pair time (%) = 0.142797 (89.2421) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00128984 (0.806097) +Outpt time (%) = 0.00106597 (0.666185) +Other time (%) = 0.014858 (9.28561) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2962 0 -2213.3374 -2213.3374 -3383.4025 3383.4025 + 2963 1.7485244e-16 -2213.3374 -2213.3374 -3383.4025 3383.4025 +Loop time of 0.00215006 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738681 -2213.33738681 -2213.33738681 + Force two-norm initial, final = 0.00499658 0.00499658 + Force max component initial, final = 0.000634405 0.000634405 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00184798 (85.9503) +Neigh time (%) = 0 (0) +Comm time (%) = 1.50204e-05 (0.698603) +Outpt time (%) = 0 (0) +Other time (%) = 0.000287056 (13.3511) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2850 0 -2213.2975 -2213.2975 -3388.0032 3388.0032 + 2860 6.0158387e-11 -2213.2975 -2213.2975 -3388.0032 3388.0032 + 2870 6.5962154e-10 -2213.2975 -2213.2975 -3388.0032 3388.0032 + 2880 3.221291e-09 -2213.2975 -2213.2975 -3388.0032 3388.0032 + 2890 1.7328017e-08 -2213.2975 -2213.2975 -3388.0029 3388.0029 + 2900 6.8357546e-08 -2213.2976 -2213.2976 -3388.0022 3388.0022 + 2910 3.2938108e-07 -2213.2977 -2213.2977 -3387.9978 3387.9978 + 2920 1.2543303e-06 -2213.2983 -2213.2983 -3387.9785 3387.9785 + 2930 6.1176073e-06 -2213.3008 -2213.3008 -3387.8095 3387.8095 + 2940 2.036101e-05 -2213.3086 -2213.3086 -3386.8052 3386.8052 + 2950 4.459042e-05 -2213.3292 -2213.3292 -3384.4988 3384.4988 + 2960 1.4776271e-07 -2213.3371 -2213.3371 -3383.3989 3383.3989 + 2970 6.300268e-08 -2213.3372 -2213.3372 -3383.0808 3383.0808 + 2980 1.1737782e-07 -2213.3373 -2213.3373 -3383.3264 3383.3264 + 2990 1.4209345e-08 -2213.3373 -2213.3373 -3383.4507 3383.4507 + 2992 2.8626714e-08 -2213.3374 -2213.3374 -3383.3637 3383.3637 +Loop time of 0.141095 on 1 procs for 142 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29751659 -2213.33734781 -2213.33735012 + Force two-norm initial, final = 0.263914 0.0095007 + Force max component initial, final = 0.028895 0.0018893 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 142 142 + +Pair time (%) = 0.125732 (89.1116) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00114226 (0.80957) +Outpt time (%) = 0.000941277 (0.667122) +Other time (%) = 0.0132794 (9.41169) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2992 0 -2213.3374 -2213.3374 -3383.3637 3383.3637 + 2993 6.3217506e-16 -2213.3374 -2213.3374 -3383.3637 3383.3637 +Loop time of 0.00215197 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33735012 -2213.33735012 -2213.33735012 + Force two-norm initial, final = 0.0095007 0.0095007 + Force max component initial, final = 0.0018893 0.0018893 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185061 (85.996) +Neigh time (%) = 0 (0) +Comm time (%) = 1.66893e-05 (0.775537) +Outpt time (%) = 0 (0) +Other time (%) = 0.000284672 (13.2285) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2900 0 -2213.2605 -2213.2605 -3387.5326 3387.5326 + 2910 2.5786487e-10 -2213.2605 -2213.2605 -3387.5327 3387.5327 + 2920 2.8273782e-09 -2213.2605 -2213.2605 -3387.5331 3387.5331 + 2930 1.380642e-08 -2213.2605 -2213.2605 -3387.5348 3387.5348 + 2940 7.4236593e-08 -2213.2606 -2213.2606 -3387.5441 3387.5441 + 2950 2.9231768e-07 -2213.2607 -2213.2607 -3387.578 3387.578 + 2960 1.3972806e-06 -2213.2614 -2213.2614 -3387.7467 3387.7467 + 2970 5.1355943e-06 -2213.2636 -2213.2636 -3388.2863 3388.2863 + 2980 2.1163083e-05 -2213.2728 -2213.2728 -3389.9205 3389.9205 + 2990 4.9315649e-05 -2213.291 -2213.291 -3388.1711 3388.1711 + 3000 7.628635e-05 -2213.3248 -2213.3248 -3384.5945 3384.5945 + 3010 7.4679494e-07 -2213.3362 -2213.3362 -3382.9442 3382.9442 + 3020 2.9577906e-07 -2213.3368 -2213.3368 -3383.5403 3383.5403 + 3030 5.9795123e-07 -2213.3372 -2213.3372 -3383.4003 3383.4003 + 3040 7.1633161e-08 -2213.3372 -2213.3372 -3383.1957 3383.1957 + 3050 2.8745135e-08 -2213.3373 -2213.3373 -3383.4295 3383.4295 + 3059 1.0052915e-07 -2213.3373 -2213.3373 -3383.3704 3383.3704 +Loop time of 0.154929 on 1 procs for 159 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.26050682 -2213.33733576 -2213.33734253 + Force two-norm initial, final = 0.5464 0.00890134 + Force max component initial, final = 0.109358 0.000869585 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 159 159 + +Pair time (%) = 0.141114 (91.0827) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00127816 (0.824999) +Outpt time (%) = 0.000995159 (0.642333) +Other time (%) = 0.0115421 (7.44992) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 3059 0 -2213.3373 -2213.3373 -3383.3704 3383.3704 + 3060 5.5492894e-16 -2213.3373 -2213.3373 -3383.3704 3383.3704 +Loop time of 0.00219584 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33734253 -2213.33734253 -2213.33734253 + Force two-norm initial, final = 0.00890134 0.00890134 + Force max component initial, final = 0.000869585 0.000869585 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00198507 (90.4017) +Neigh time (%) = 0 (0) +Comm time (%) = 1.33514e-05 (0.608035) +Outpt time (%) = 0 (0) +Other time (%) = 0.000197411 (8.99023) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2850 0 -2213.2962 -2213.2962 -3380.2048 3380.2048 + 2860 5.6594065e-10 -2213.2962 -2213.2962 -3380.2049 3380.2049 + 2870 6.204834e-09 -2213.2962 -2213.2962 -3380.206 3380.206 + 2880 3.0287971e-08 -2213.2962 -2213.2962 -3380.2107 3380.2107 + 2890 1.6255072e-07 -2213.2963 -2213.2963 -3380.2366 3380.2366 + 2900 6.3531807e-07 -2213.2966 -2213.2966 -3380.3302 3380.3302 + 2910 2.9302533e-06 -2213.298 -2213.298 -3380.7914 3380.7914 + 2920 9.3502494e-06 -2213.302 -2213.302 -3382.218 3382.218 + 2930 1.8134386e-05 -2213.3092 -2213.3092 -3385.9892 3385.9892 + 2940 2.2277211e-05 -2213.3179 -2213.3179 -3385.2033 3385.2033 + 2950 2.7885546e-05 -2213.3302 -2213.3302 -3385.3276 3385.3276 + 2960 1.6131301e-05 -2213.3355 -2213.3355 -3383.9853 3383.9853 + 2970 7.424147e-07 -2213.3362 -2213.3362 -3383.3387 3383.3387 + 2980 1.1720262e-06 -2213.3367 -2213.3367 -3383.4605 3383.4605 + 2990 3.9493688e-07 -2213.3371 -2213.3371 -3383.4911 3383.4911 + 3000 9.7623995e-08 -2213.3371 -2213.3371 -3383.4392 3383.4392 + 3010 2.2086447e-07 -2213.3372 -2213.3372 -3383.3904 3383.3904 + 3020 7.1453715e-08 -2213.3373 -2213.3373 -3383.4009 3383.4009 + 3030 8.6240245e-09 -2213.3373 -2213.3373 -3383.3899 3383.3899 + 3040 2.4320353e-08 -2213.3373 -2213.3373 -3383.401 3383.401 + 3048 8.1441842e-08 -2213.3373 -2213.3373 -3383.4034 3383.4034 +Loop time of 0.195716 on 1 procs for 198 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29616793 -2213.33733397 -2213.33734077 + Force two-norm initial, final = 0.809472 0.00796232 + Force max component initial, final = 0.101619 0.000566891 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 198 198 + +Pair time (%) = 0.173822 (88.8133) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00157094 (0.802663) +Outpt time (%) = 0.00125527 (0.641375) +Other time (%) = 0.019068 (9.74269) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 3048 0 -2213.3373 -2213.3373 -3383.4034 3383.4034 + 3050 1.7760937e-15 -2213.3373 -2213.3373 -3383.4034 3383.4034 + 3060 9.3190644e-14 -2213.3373 -2213.3373 -3383.4034 3383.4034 + 3070 8.74032e-13 -2213.3373 -2213.3373 -3383.4034 3383.4034 + 3080 4.0399254e-12 -2213.3373 -2213.3373 -3383.4034 3383.4034 + 3090 2.1520735e-11 -2213.3373 -2213.3373 -3383.4034 3383.4034 + 3100 8.3216613e-11 -2213.3373 -2213.3373 -3383.4034 3383.4034 + 3110 4.010701e-10 -2213.3373 -2213.3373 -3383.4035 3383.4035 + 3115 7.4506593e-10 -2213.3373 -2213.3373 -3383.4036 3383.4036 +Loop time of 0.0674729 on 1 procs for 67 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33734077 -2213.33734118 -2213.33734123 + Force two-norm initial, final = 0.00796232 0.00780619 + Force max component initial, final = 0.000566891 0.000541564 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 67 67 + +Pair time (%) = 0.0595963 (88.3262) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000530243 (0.78586) +Outpt time (%) = 0.0004704 (0.697168) +Other time (%) = 0.00687599 (10.1907) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2900 0 -2213.3079 -2213.3079 -3383.9409 3383.9409 + 2910 9.4996209e-11 -2213.3079 -2213.3079 -3383.9409 3383.9409 + 2920 1.0415917e-09 -2213.3079 -2213.3079 -3383.9411 3383.9411 + 2930 5.0862511e-09 -2213.3079 -2213.3079 -3383.942 3383.942 + 2940 2.7348377e-08 -2213.308 -2213.308 -3383.9471 3383.9471 + 2950 1.0771025e-07 -2213.308 -2213.308 -3383.9656 3383.9656 + 2960 5.1485134e-07 -2213.3083 -2213.3083 -3384.0583 3384.0583 + 2970 1.9003805e-06 -2213.3091 -2213.3091 -3384.3635 3384.3635 + 2980 7.6022051e-06 -2213.3123 -2213.3123 -3385.4347 3385.4347 + 2990 1.5542934e-05 -2213.3188 -2213.3188 -3385.5878 3385.5878 + 3000 2.9484101e-05 -2213.3318 -2213.3318 -3383.7931 3383.7931 + 3010 2.0857341e-07 -2213.337 -2213.337 -3383.5257 3383.5257 + 3020 1.2444496e-07 -2213.3372 -2213.3372 -3383.4076 3383.4076 + 3030 2.5545194e-07 -2213.3373 -2213.3373 -3383.4059 3383.4059 + 3040 2.1224936e-08 -2213.3373 -2213.3373 -3383.428 3383.428 + 3050 4.922348e-08 -2213.3374 -2213.3374 -3383.3686 3383.3686 + 3052 5.1489597e-08 -2213.3374 -2213.3374 -3383.3935 3383.3935 +Loop time of 0.152908 on 1 procs for 152 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.30793757 -2213.33736581 -2213.33736951 + Force two-norm initial, final = 0.331641 0.00600408 + Force max component initial, final = 0.0440265 0.000563225 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 152 152 + +Pair time (%) = 0.134825 (88.1742) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00121617 (0.795362) +Outpt time (%) = 0.00100899 (0.659865) +Other time (%) = 0.0158575 (10.3706) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 3052 0 -2213.3374 -2213.3374 -3383.3935 3383.3935 + 3053 2.5247576e-16 -2213.3374 -2213.3374 -3383.3935 3383.3935 +Loop time of 0.00207615 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33736951 -2213.33736951 -2213.33736951 + Force two-norm initial, final = 0.00600408 0.00600408 + Force max component initial, final = 0.000563225 0.000563225 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00184798 (89.0101) +Neigh time (%) = 0 (0) +Comm time (%) = 1.66893e-05 (0.803859) +Outpt time (%) = 0 (0) +Other time (%) = 0.000211477 (10.186) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 2950 0 -2213.2979 -2213.2979 -3387.4123 3387.4123 + 2960 3.2429168e-10 -2213.2979 -2213.2979 -3387.4123 3387.4123 + 2970 3.5555317e-09 -2213.2979 -2213.2979 -3387.4124 3387.4124 + 2980 1.7357708e-08 -2213.2979 -2213.2979 -3387.4128 3387.4128 + 2990 9.3208018e-08 -2213.298 -2213.298 -3387.4149 3387.4149 + 3000 3.6513241e-07 -2213.2982 -2213.2982 -3387.4223 3387.4223 + 3010 1.7022192e-06 -2213.299 -2213.299 -3387.4552 3387.4552 + 3020 5.683349e-06 -2213.3014 -2213.3014 -3387.509 3387.509 + 3030 1.402215e-05 -2213.3072 -2213.3072 -3386.9239 3386.9239 + 3040 1.9842839e-05 -2213.3149 -2213.3149 -3385.3351 3385.3351 + 3050 3.2686269e-05 -2213.3298 -2213.3298 -3384.9309 3384.9309 + 3060 4.0761844e-06 -2213.3358 -2213.3358 -3383.6221 3383.6221 + 3070 4.8807797e-07 -2213.3361 -2213.3361 -3383.6491 3383.6491 + 3080 1.0819262e-06 -2213.3366 -2213.3366 -3383.5599 3383.5599 + 3090 1.2055739e-07 -2213.337 -2213.337 -3383.2923 3383.2923 + 3100 3.3613833e-08 -2213.3371 -2213.3371 -3383.4653 3383.4653 + 3110 1.5812496e-07 -2213.3371 -2213.3371 -3383.4136 3383.4136 + 3120 3.7092307e-07 -2213.3373 -2213.3373 -3383.4037 3383.4037 + 3125 7.8565455e-08 -2213.3373 -2213.3373 -3383.4148 3383.4148 +Loop time of 0.171276 on 1 procs for 175 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29793441 -2213.33733108 -2213.33733983 + Force two-norm initial, final = 0.612751 0.00942964 + Force max component initial, final = 0.0619012 0.000649515 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 175 175 + +Pair time (%) = 0.154675 (90.3077) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0014174 (0.827552) +Outpt time (%) = 0.00113511 (0.662737) +Other time (%) = 0.0140481 (8.20202) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 3125 0 -2213.3373 -2213.3373 -3383.4148 3383.4148 + 3126 6.2275443e-16 -2213.3373 -2213.3373 -3383.4148 3383.4148 +Loop time of 0.00207901 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33733983 -2213.33733983 -2213.33733983 + Force two-norm initial, final = 0.00942964 0.00942964 + Force max component initial, final = 0.000649515 0.000649515 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185108 (89.0367) +Neigh time (%) = 0 (0) +Comm time (%) = 1.78814e-05 (0.860092) +Outpt time (%) = 0 (0) +Other time (%) = 0.000210047 (10.1032) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 3000 0 -2213.277 -2213.277 -3391.6581 3391.6581 + 3010 4.0672859e-10 -2213.277 -2213.277 -3391.6581 3391.6581 + 3020 4.4593363e-09 -2213.277 -2213.277 -3391.658 3391.658 + 3030 2.1769213e-08 -2213.277 -2213.277 -3391.6576 3391.6576 + 3040 1.1687526e-07 -2213.2771 -2213.2771 -3391.655 3391.655 + 3050 4.5751471e-07 -2213.2773 -2213.2773 -3391.6453 3391.6453 + 3060 2.1253229e-06 -2213.2783 -2213.2783 -3391.5907 3391.5907 + 3070 6.996351e-06 -2213.2813 -2213.2813 -3391.3353 3391.3353 + 3080 1.575108e-05 -2213.2877 -2213.2877 -3389.4578 3389.4578 + 3090 2.4655459e-05 -2213.2975 -2213.2975 -3388.2555 3388.2555 + 3100 5.5802104e-05 -2213.3241 -2213.3241 -3384.5886 3384.5886 + 3110 6.0846116e-06 -2213.3353 -2213.3353 -3383.1918 3383.1918 + 3120 5.6295836e-07 -2213.3355 -2213.3355 -3383.1706 3383.1706 + 3130 1.0451297e-06 -2213.336 -2213.336 -3383.3477 3383.3477 + 3140 3.2711188e-06 -2213.3368 -2213.3368 -3384.0495 3384.0495 + 3150 3.1407877e-08 -2213.3371 -2213.3371 -3383.4737 3383.4737 + 3160 1.62497e-07 -2213.3372 -2213.3372 -3383.3605 3383.3605 + 3170 3.171707e-08 -2213.3373 -2213.3373 -3383.2134 3383.2134 + 3172 9.180213e-08 -2213.3374 -2213.3374 -3383.3516 3383.3516 +Loop time of 0.169297 on 1 procs for 172 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.27699844 -2213.33734711 -2213.33735699 + Force two-norm initial, final = 0.686228 0.00856208 + Force max component initial, final = 0.0925357 0.000713214 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 172 172 + +Pair time (%) = 0.151946 (89.7509) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00138927 (0.820608) +Outpt time (%) = 0.00112462 (0.664289) +Other time (%) = 0.0148375 (8.76419) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.28247 Mbytes +Step Temp PotEng pe Press press + 3172 0 -2213.3374 -2213.3374 -3383.3516 3383.3516 + 3173 5.1343405e-16 -2213.3374 -2213.3374 -3383.3516 3383.3516 +Loop time of 0.002141 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33735699 -2213.33735699 -2213.33735699 + Force two-norm initial, final = 0.00856208 0.00856208 + Force max component initial, final = 0.000713214 0.000713214 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00184917 (86.3697) +Neigh time (%) = 0 (0) +Comm time (%) = 1.52588e-05 (0.712695) +Outpt time (%) = 0 (0) +Other time (%) = 0.000276566 (12.9176) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Loop time of 39.2004 on 1 procs for 22 steps with 511 atoms + +TAD stats: + NEB time (%) = 18.1761 (46.3671) + Dynamics time (%) = 0 (0) + Quench time (%) = 0 (0) + Comm time (%) = 0 (0) + Output time (%) = 0 (0) + Other time (%) = 21.0243 (53.6329) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 diff --git a/examples/tad/log.tad.neb.18Feb13.linux.3 b/examples/tad/log.tad.neb.18Feb13.linux.3 new file mode 100644 index 000000000..cc2b429e2 --- /dev/null +++ b/examples/tad/log.tad.neb.18Feb13.linux.3 @@ -0,0 +1,1423 @@ +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1150 11.655403 6.623367 0.37727152 0.76155938 11.869357 5.1084996 2.1559148 2.7280904 0 -2213.2803 0.5 -2208.1718 1 -2210.3277 +1170 11.651196 6.6203715 0.37724777 0.76145295 11.865256 5.1077327 2.1551504 2.7280908 0 -2213.2803 0.49999984 -2208.1726 1 -2210.3277 +1190 11.543286 6.5434663 0.37663593 0.75870912 11.760084 5.0880698 2.1355512 2.7281013 0 -2213.2803 0.4999958 -2208.1922 1 -2210.3278 +1210 9.7227256 5.2217049 0.36548022 0.70780961 9.9944894 4.7584693 1.8070952 2.7290301 0 -2213.2807 0.499949 -2208.5222 1 -2210.3293 +1230 4.0362471 1.8940133 0.28568089 0.33787985 4.6404782 3.013971 0.069384794 2.8405792 0 -2213.2869 0.50383681 -2210.2729 1 -2210.3423 +1250 2.9118697 0.63230438 0.14901496 0.28522683 0.28522683 2.9511268 0 4.1606816 0 -2213.3234 0.483278 -2212.4358 1 -2210.3722 +1270 2.2186424 0.41208684 0.073569669 0.21301177 0.21301177 2.9595988 0 5.4303384 0 -2213.3371 0.41585363 -2210.565 1 -2210.3775 +1290 1.2602512 0.24065469 0.085169438 0.27420361 0.27420361 2.9583807 0 4.6556578 0 -2213.3372 0.42617912 -2212.7112 1 -2210.3788 +1310 1.1906322 0.56206495 0.17827272 1.1285294 1.1285294 2.9731113 0 3.9349928 0 -2213.3369 0.44257832 -2213.2324 1 -2210.3638 +1330 0.89532224 0.47264487 0.017675455 0.89532224 0.89532224 2.9676936 0 3.6857125 0 -2213.3374 0.4702756 -2213.2969 1 -2210.3697 +1350 0.33582581 0.11586911 0.002936747 0.22397836 0.22397836 2.9580297 0 3.6166925 0 -2213.3374 0.4790925 -2213.2909 1 -2210.3794 +Climbing replica = 3 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1350 0.33582581 0.11586911 0.002936747 0.22397836 0.22397836 2.9580297 0 3.6166925 0 -2213.3374 0.4790925 -2213.2909 1 -2210.3794 +1370 0.33582328 0.11584321 0.0029364136 0.2239284 0.2239284 2.9580294 0 3.6166922 0 -2213.3374 0.4790926 -2213.2909 1 -2210.3794 +1390 0.33575799 0.11517566 0.0029278315 0.22264113 0.22264113 2.9580221 0 3.616685 0 -2213.3374 0.47909525 -2213.2909 1 -2210.3794 +1410 0.33454439 0.10293495 0.0027734953 0.19902886 0.19902886 2.9578959 0 3.6165451 0 -2213.3374 0.47914577 -2213.2907 1 -2210.3795 +1430 0.31562833 0.028528062 0.001926566 0.051059072 0.051059072 2.9574266 0 3.6128616 0 -2213.3374 0.48023376 -2213.2886 1 -2210.38 +1450 0.11994702 0.061807359 0.001384692 0.11994702 0.11994702 2.9575764 0 3.5615203 0 -2213.3374 0.49978029 -2213.2346 1 -2210.3798 +1470 0.057977605 0.029746953 0.00073958548 0.057977605 0.057977605 2.9574366 0 3.5650233 0 -2213.3374 0.50343697 -2213.222 1 -2210.38 +1490 0.027837589 0.014344236 0.00033572514 0.027837589 0.027837589 2.9574037 0 3.5709966 0 -2213.3374 0.50108854 -2213.2352 1 -2210.38 +1510 0.0080997322 0.0033983226 0.00022432441 0.0066229208 0.0066229208 2.9573944 0 3.5718523 0 -2213.3374 0.50024338 -2213.2388 1 -2210.38 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1550 0.99748733 0.23184059 0.37727152 0.46950903 0.99882002 0.49254075 0.44899798 1.9312391 0 -2213.2803 0.5 -2212.7878 1 -2213.2368 +1570 0.99736001 0.23181611 0.37724777 0.46948682 0.99869286 0.49253593 0.44899361 1.931238 0 -2213.2803 0.49999993 -2212.7878 1 -2213.2368 +1590 0.9940787 0.23118476 0.37663635 0.46891499 0.99541574 0.49241192 0.44888098 1.9312095 0 -2213.2803 0.49999802 -2212.7879 1 -2213.2368 +1610 0.93353111 0.21944771 0.36563124 0.45859996 0.93495023 0.49018815 0.44687102 1.9306783 0 -2213.2807 0.49996227 -2212.7905 1 -2213.2374 +1630 0.37557714 0.056185811 0.28718244 0.37557714 0.30874763 0.47459379 0.43501198 1.9217948 0 -2213.2862 0.49936504 -2212.8116 1 -2213.2467 +1650 0.30584324 0.056495148 0.14631792 0.17336218 0.30575575 0.5027362 0.49456128 1.784937 0 -2213.3257 0.50422714 -2212.8229 1 -2213.3175 +1670 0.066051467 0.013906922 0.02860191 0.058179443 0.066018913 0.51060828 0.50984387 1.7393182 0 -2213.3372 0.50336597 -2212.8265 1 -2213.3364 +1690 0.093882695 0.0085080928 0.065848535 0.087128397 0.093967528 0.51023559 0.51011712 1.7431006 0 -2213.3373 0.49855941 -2212.8271 1 -2213.3372 +1710 0.015937963 0.0015162043 0.010622271 0.015327493 0.015932285 0.51009988 0.51008901 1.7415432 0 -2213.3374 0.50012302 -2212.8273 1 -2213.3374 +1716 0.0093714883 0.0010235098 0.006225712 0.0080610136 0.0093737137 0.51009454 0.51009124 1.7415176 0 -2213.3374 0.50040494 -2212.8273 1 -2213.3374 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1716 0.0093737137 0.0010235532 0.006225712 0.0080610136 0.0093737137 0.51009454 0.51009124 1.7415176 0 -2213.3374 0.50040494 -2212.8273 1 -2213.3374 +1717 0.0093737137 0.0010235532 0.006225712 0.0080610136 0.0093737137 0.51009454 0.51009124 1.7415176 0 -2213.3374 0.50040494 -2212.8273 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1950 9.6657857 5.3346907 0.37727152 0.42086762 10.093402 3.9041762 0.94396558 2.0488761 0 -2213.2803 0.5 -2209.3761 1 -2210.3201 +1970 9.6627578 5.3325887 0.37724777 0.42081141 10.090575 3.903649 0.94343858 2.0488751 0 -2213.2803 0.50000006 -2209.3766 1 -2210.3201 +1990 9.585007 5.2785737 0.37663601 0.41936341 10.018042 3.8901206 0.9299152 2.0488514 0 -2213.2803 0.50000174 -2209.3902 1 -2210.3201 +2010 8.2473744 4.3338983 0.3655083 0.39295108 8.7849575 3.6598219 0.69969753 2.049104 0 -2213.2807 0.5000823 -2209.6209 1 -2210.3206 +2030 2.907511 1.3231393 0.2854114 0.25597304 0.25597304 2.9613451 0 2.1510004 0 -2213.2869 0.5091887 -2210.9298 1 -2210.3256 +2050 1.8117987 0.32328649 0.19189385 0.18434522 0.18434522 2.9679106 0 2.4763853 0 -2213.3199 0.42635359 -2212.4197 1 -2210.352 +2070 0.91671012 0.2354548 0.12224857 0.13044144 0.13044144 2.9695391 0 2.2433769 0 -2213.3273 0.41959064 -2212.1449 1 -2210.3578 +2090 0.39685057 0.21211039 0.081248408 0.075203893 0.075203893 2.9703254 0 2.2381315 0 -2213.3328 0.47853927 -2211.6034 1 -2210.3625 +2110 0.17917404 0.073853941 0.051351099 0.048992196 0.048992196 2.9706206 0 2.236581 0 -2213.3352 0.4931835 -2211.4379 1 -2210.3646 +2130 0.20574348 0.11293426 0.033965954 0.033607774 0.033607774 2.9707082 0 2.2442809 0 -2213.3364 0.49757109 -2211.3815 1 -2210.3657 +2150 0.12796175 0.071394157 0.016329563 0.017618487 0.017618487 2.9706977 0 2.247958 0 -2213.3372 0.49835834 -2211.3398 1 -2210.3665 +Climbing replica = 3 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2150 0.12796175 0.071394157 0.016329563 0.017618487 0.017618487 2.9706977 0 2.247958 0 -2213.3372 0.49835834 -2211.3398 1 -2210.3665 +2170 0.12793114 0.071376679 0.016329488 0.01761839 0.01761839 2.9706977 0 2.2479581 0 -2213.3372 0.49835836 -2211.3398 1 -2210.3665 +2190 0.12714234 0.07092625 0.016327551 0.0176159 0.0176159 2.9706977 0 2.2479601 0 -2213.3372 0.49835882 -2211.3398 1 -2210.3665 +2210 0.11263287 0.062626636 0.01629139 0.017570204 0.017570204 2.9706976 0 2.2479983 0 -2213.3372 0.49836744 -2211.3398 1 -2210.3665 +2230 0.048948878 0.024378789 0.015608967 0.016885618 0.016885618 2.9706948 0 2.2486574 0 -2213.3372 0.49850537 -2211.3381 1 -2210.3665 +2250 0.012875441 0.0039721517 0.0091494903 0.010586402 0.010586402 2.970666 0 2.2530781 0 -2213.3373 0.49914981 -2211.3205 1 -2210.3667 +2263 0.0094617783 0.0026117124 0.0079499466 0.0093952502 0.0093952502 2.9706609 0 2.2537785 0 -2213.3373 0.49921714 -2211.3174 1 -2210.3667 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2350 1.0432316 0.23681991 0.37727152 0.52863419 1.0450381 0.49993491 0.54308296 1.8032502 0 -2213.2803 0.5 -2212.7804 1 -2213.3234 +2370 1.0430973 0.23679541 0.37724777 0.5285646 1.0449041 0.49992956 0.54307839 1.8032491 0 -2213.2803 0.5000001 -2212.7804 1 -2213.3234 +2390 1.0396367 0.23616356 0.37663633 0.5267713 1.0414507 0.49979196 0.5429607 1.8032197 0 -2213.2803 0.50000271 -2212.7805 1 -2213.3235 +2410 0.97572934 0.22440756 0.36562183 0.49382425 0.97768396 0.49732276 0.5408399 1.8026739 0 -2213.2807 0.50005161 -2212.7834 1 -2213.3242 +2430 0.3138978 0.065116444 0.2865792 0.21056037 0.3197498 0.47989123 0.52392658 1.794105 0 -2213.2864 0.5008886 -2212.8065 1 -2213.3304 +2450 0.36871427 0.065895365 0.14397796 0.14740643 0.36888865 0.50484309 0.51540473 1.7425204 0 -2213.3251 0.49593039 -2212.8202 1 -2213.3357 +2470 0.077498208 0.014763966 0.041541304 0.048040256 0.081168712 0.50994635 0.51059374 1.7461468 0 -2213.3365 0.49268681 -2212.8265 1 -2213.3371 +2490 0.029687731 0.0055198189 0.027264927 0.013888402 0.032096586 0.50984575 0.51035488 1.7409299 0 -2213.3368 0.49774317 -2212.827 1 -2213.3373 +2510 0.022240561 0.0028792656 0.022240561 0.008020554 0.02052511 0.50989073 0.51027099 1.7407879 0 -2213.337 0.49867891 -2212.8271 1 -2213.3374 +2527 0.009671242 0.001978487 0.0061308868 0.0048144609 0.010164016 0.51009832 0.51010949 1.7409062 0 -2213.3374 0.50088025 -2212.8273 1 -2213.3374 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2527 0.010164016 0.0022189588 0.0061308868 0.0048144609 0.010164016 0.51009832 0.51010949 1.7409062 0 -2213.3374 0.50088025 -2212.8273 1 -2213.3374 +2547 0.010163457 0.0022189453 0.0061302831 0.0048140731 0.010163457 0.51009832 0.51010949 1.7409062 0 -2213.3374 0.50088023 -2212.8273 1 -2213.3374 +2567 0.010149062 0.0022185988 0.0061147447 0.0048040896 0.010149062 0.51009832 0.51010949 1.7409065 0 -2213.3374 0.50087983 -2212.8273 1 -2213.3374 +2584 0.0099943859 0.0022147282 0.0059480491 0.0046967803 0.0099943859 0.51009827 0.51010942 1.7409093 0 -2213.3374 0.50087542 -2212.8273 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2800 11.039887 6.4690758 0.37727152 0.82508341 11.389176 4.4319879 1.4308224 2.1514825 0 -2213.2803 0.5 -2208.8483 1 -2210.2791 +2820 11.035932 6.4663286 0.37724777 0.82500883 11.385394 4.4312999 1.4301375 2.1514813 0 -2213.2803 0.50000007 -2208.849 1 -2210.2791 +2840 10.934446 6.3957801 0.37663593 0.82308569 11.288377 4.4136598 1.4125758 2.1514548 0 -2213.2803 0.50000191 -2208.8667 1 -2210.2792 +2860 9.2085936 5.176667 0.36548139 0.78723595 9.6527678 4.1176904 1.1180539 2.1517932 0 -2213.2807 0.50008808 -2209.163 1 -2210.2811 +2880 3.2028806 1.4971265 0.28523374 0.39364331 0.39364331 2.9842088 0 2.262537 0 -2213.287 0.50895959 -2210.6474 1 -2210.3028 +2900 3.4033058 1.5343586 0.15973104 0.29458414 0.29458414 2.9708406 0 2.5627733 0 -2213.3227 0.40898244 -2212.3606 1 -2210.3519 +2920 1.1952424 0.68171912 0.12166684 0.11778827 0.11778827 2.9696452 0 2.3972942 0 -2213.3261 0.40044262 -2212.3629 1 -2210.3564 +2940 0.60938819 0.28460835 0.061508208 0.060128186 0.060128186 2.9704824 0 2.2761076 0 -2213.3346 0.50513572 -2211.2116 1 -2210.3641 +2960 0.066562974 0.021809905 0.049235693 0.048054742 0.048054742 2.9705734 0 2.2785862 0 -2213.3354 0.50329005 -2211.2494 1 -2210.3648 +2980 0.045895363 0.012706586 0.044166915 0.042763254 0.042763254 2.9705978 0 2.2795926 0 -2213.3358 0.50275539 -2211.2592 1 -2210.3652 +3000 0.085120583 0.042616874 0.012853548 0.01357363 0.01357363 2.9706525 0 2.2672039 0 -2213.3372 0.49817863 -2211.2972 1 -2210.3666 +Climbing replica = 3 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +3000 0.085120583 0.042616874 0.012853548 0.01357363 0.01357363 2.9706525 0 2.2672039 0 -2213.3372 0.49817863 -2211.2972 1 -2210.3666 +3020 0.08510054 0.042604987 0.012853504 0.013573581 0.013573581 2.9706525 0 2.2672038 0 -2213.3372 0.49817865 -2211.2972 1 -2210.3666 +3040 0.084584128 0.042298644 0.012852358 0.013572327 0.013572327 2.9706525 0 2.2672029 0 -2213.3372 0.49817913 -2211.2972 1 -2210.3666 +3060 0.075111841 0.036652374 0.012830565 0.013548539 0.013548539 2.9706525 0 2.2671864 0 -2213.3372 0.4981883 -2211.2972 1 -2210.3666 +3080 0.037705519 0.022783014 0.012346281 0.013042071 0.013042071 2.9706513 0 2.2670108 0 -2213.3373 0.49843037 -2211.2953 1 -2210.3666 +3100 0.03337188 0.019421592 0.0069712966 0.0076286345 0.0076286345 2.9706393 0 2.265552 0 -2213.3373 0.50045141 -2211.2813 1 -2210.3667 +3105 0.0092430669 0.0034761912 0.0068384549 0.0074890692 0.0074890692 2.970639 0 2.2654475 0 -2213.3373 0.50041987 -2211.2815 1 -2210.3667 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1600 0.56712006 0.059790773 0.46950903 0.56712006 0.46950903 0 0.063796562 0.37735201 0 -2213.2368 0.5 -2213.2863 1 -2213.3006 +1620 0.56707493 0.059788298 0.46948682 0.56707493 0.46948682 0 0.063797133 0.3773499 0 -2213.2368 0.49999747 -2213.2863 1 -2213.3006 +1640 0.56591194 0.059724441 0.46891505 0.56591194 0.46891505 0 0.063811846 0.37729547 0 -2213.2368 0.49993216 -2213.2863 1 -2213.3006 +1660 0.54450643 0.058527498 0.45862236 0.54450643 0.45862236 0 0.064073763 0.37627445 0 -2213.2374 0.4986958 -2213.2866 1 -2213.3015 +1680 0.37697537 0.049223715 0.37697537 0.3047665 0.37697537 0 0.064966753 0.35866172 0 -2213.2463 0.47425702 -2213.2906 1 -2213.3112 +1700 0.23396169 0.027856223 0.17392863 0.18032976 0.19105812 0.0025685899 0.016099098 0.2077821 0 -2213.3179 0.17504951 -2213.3154 1 -2213.3315 +1720 0.071381342 0.010700553 0.050737626 0.043315846 0.087590343 0.0011805182 0.0017088643 0.12604267 0 -2213.3366 0.61127178 -2213.3354 1 -2213.3371 +1740 0.022477113 0.0043593582 0.019317289 0.012457312 0.028535825 0.00029482662 0.00039895629 0.078311558 0 -2213.3373 0.5613151 -2213.337 1 -2213.3374 +1760 0.016943359 0.0018111126 0.016943359 0.0098470127 0.021486007 0.00021078612 0.00026555498 0.064281466 0 -2213.3373 0.55500458 -2213.3371 1 -2213.3374 +1772 0.009667742 0.00087849877 0.0076540094 0.0055135061 0.013396991 0.00010499551 0.00011048864 0.038788176 0 -2213.3374 0.52997654 -2213.3373 1 -2213.3374 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1772 0.013396991 0.0010896822 0.0076540094 0.0055135061 0.013396991 0.00010499551 0.00011048864 0.038788176 0 -2213.3374 0.52997654 -2213.3373 1 -2213.3374 +1792 0.01339678 0.0010896775 0.00765276 0.0055126818 0.01339678 0.00010499587 0.00011048883 0.038788191 0 -2213.3374 0.52997651 -2213.3373 1 -2213.3374 +1812 0.013391349 0.0010895551 0.0076205819 0.0054914506 0.013391349 0.00010500488 0.00011049376 0.038788563 0 -2213.3374 0.52997581 -2213.3373 1 -2213.3374 +1832 0.013297574 0.0010870371 0.0070347731 0.0051051568 0.013297574 0.00010516994 0.00011058662 0.038795735 0 -2213.3374 0.52996227 -2213.3373 1 -2213.3374 +1852 0.01298181 0.0010203665 0.0033650718 0.0024624533 0.01298181 0.00010738885 0.00011234772 0.038969177 0 -2213.3374 0.52961059 -2213.3373 1 -2213.3374 +1872 0.018308993 0.0018366315 0.0015801458 0.0011345646 0.018308993 0.00019760783 0.00019871461 0.048661888 0 -2213.3374 0.51413773 -2213.3372 1 -2213.3374 +1892 0.024489982 0.0021987827 0.00047657737 0.00042284585 0.024489982 0.00037010574 0.00037018689 0.064037781 0 -2213.3374 0.50292927 -2213.337 1 -2213.3374 +1912 0.08244968 0.0053319085 0.00032247114 0.00029971161 0.08244968 0.00083539356 0.0008354058 0.091640927 0 -2213.3374 0.50086342 -2213.3366 1 -2213.3374 +1932 0.04775067 0.0033541281 0.00014532649 8.6068979e-05 0.04775067 0.00097796078 0.0009779706 0.10562548 0 -2213.3374 0.50062078 -2213.3364 1 -2213.3374 +1952 0.091107009 0.0078317639 5.5568252e-05 4.9686956e-05 0.091107009 0.0033193432 0.0033193432 0.19587965 0 -2213.3374 0.50003658 -2213.3341 1 -2213.3374 +1972 0.07948325 0.0061053015 1.1754261e-05 6.2710226e-06 0.07948325 0.0036196576 0.0036196577 0.20406834 0 -2213.3374 0.50002481 -2213.3338 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1650 1.008775 0.25859164 0.46950903 0.31239227 1.0121286 0.46818994 0.55533771 1.8022573 0 -2213.2368 0.5 -2212.7686 1 -2213.3239 +1670 1.0086464 0.25856506 0.46948682 0.31234747 1.0120004 0.46818544 0.55533251 1.8022572 0 -2213.2368 0.50000002 -2212.7686 1 -2213.3239 +1690 1.0053314 0.25787962 0.46891497 0.31119332 1.0086956 0.46806951 0.55519865 1.802253 0 -2213.2368 0.50000055 -2212.7687 1 -2213.3239 +1710 0.94418407 0.24513137 0.45859558 0.2900653 0.94774652 0.46599915 0.55278551 1.8021825 0 -2213.2374 0.50001028 -2212.7714 1 -2213.3242 +1730 0.37519763 0.064082517 0.37519763 0.13503346 0.33532183 0.45343704 0.53289744 1.8022205 0 -2213.2468 0.50009448 -2212.7933 1 -2213.3262 +1750 0.32881967 0.059770471 0.17351141 0.098693251 0.32946035 0.49837464 0.5160499 1.7630442 0 -2213.3169 0.49080638 -2212.8185 1 -2213.3346 +1770 0.070859536 0.01489256 0.059732412 0.017215849 0.072242965 0.50993772 0.51092406 1.7399964 0 -2213.3363 0.49513727 -2212.8264 1 -2213.3373 +1790 0.04133207 0.0058481563 0.023220041 0.014661853 0.041139043 0.51006176 0.51018654 1.7447444 0 -2213.3372 0.50193398 -2212.8272 1 -2213.3374 +1810 0.018004296 0.0017004812 0.013700319 0.011460287 0.01800725 0.51005972 0.51011858 1.7417228 0 -2213.3373 0.50010865 -2212.8273 1 -2213.3374 +1821 0.0083742455 0.0020791666 0.0083742455 0.0027826553 0.0081767606 0.51007612 0.51010652 1.7412505 0 -2213.3374 0.49953136 -2212.8273 1 -2213.3374 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1821 0.0083742455 0.0020791666 0.0083742455 0.0027826553 0.0081767606 0.51007612 0.51010652 1.7412505 0 -2213.3374 0.49953136 -2212.8273 1 -2213.3374 +1822 0.0083742455 0.0020791666 0.0083742455 0.0027826553 0.0081767606 0.51007612 0.51010652 1.7412505 0 -2213.3374 0.49953136 -2212.8273 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1700 1.0037244 0.24385606 0.46950903 0.4515855 1.0055752 0.47723776 0.52912899 1.8163069 0 -2213.2368 0.5 -2212.7595 1 -2213.2886 +1720 1.0036022 0.24382979 0.46948682 0.45155609 1.0054532 0.47723332 0.52912444 1.8163067 0 -2213.2368 0.50000007 -2212.7595 1 -2213.2886 +1740 1.0004543 0.24315266 0.468915 0.45079906 1.0023109 0.47711885 0.52900757 1.8162994 0 -2213.2368 0.50000183 -2212.7597 1 -2213.2887 +1760 0.94245845 0.23056678 0.45860321 0.43713878 0.94442535 0.47507037 0.5269105 1.8161709 0 -2213.2374 0.50003477 -2212.7623 1 -2213.2892 +1780 0.37587279 0.067852582 0.37587279 0.33281291 0.36872604 0.46147416 0.51181001 1.8151442 0 -2213.2466 0.50054333 -2212.7851 1 -2213.2969 +1800 0.29831134 0.055194309 0.17368215 0.12975885 0.29817596 0.49954403 0.51397199 1.7624189 0 -2213.3181 0.49412082 -2212.8186 1 -2213.3326 +1820 0.09279925 0.015206667 0.061978331 0.09279925 0.091385118 0.51056972 0.50915646 1.7383308 0 -2213.3361 0.49500434 -2212.8255 1 -2213.3347 +1840 0.089498429 0.012376877 0.036068737 0.04104631 0.089548076 0.51014595 0.51020486 1.7456738 0 -2213.3372 0.50170156 -2212.827 1 -2213.3372 +1860 0.012861463 0.0014794582 0.012843754 0.01127965 0.013086591 0.51004194 0.51010645 1.7422052 0 -2213.3373 0.50053656 -2212.8272 1 -2213.3373 +1874 0.0063665171 0.00063795221 0.0058733779 0.0049974282 0.0063558027 0.51008317 0.5100979 1.7417421 0 -2213.3374 0.49976069 -2212.8273 1 -2213.3374 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1874 0.0063558027 0.00063795221 0.0058733779 0.0049974282 0.0063558027 0.51008317 0.5100979 1.7417421 0 -2213.3374 0.49976069 -2212.8273 1 -2213.3374 +1875 0.0063558027 0.00063795221 0.0058733779 0.0049974282 0.0063558027 0.51008317 0.5100979 1.7417421 0 -2213.3374 0.49976069 -2212.8273 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1650 1.0359043 0.212886 0.56712006 0.61358093 1.036002 0.5323373 0.52213924 1.7161665 0 -2213.3006 0.5 -2212.7682 1 -2213.2904 +1670 1.0357762 0.21286352 0.56707493 0.61350806 1.0358739 0.53233305 0.5221353 1.7161666 0 -2213.3006 0.50000013 -2212.7682 1 -2213.2904 +1690 1.0324737 0.21228397 0.56591179 0.61163046 1.032572 0.53222375 0.52203395 1.7161694 0 -2213.3006 0.50000339 -2212.7684 1 -2213.2904 +1710 0.97151267 0.20150429 0.54445017 0.57713165 0.97162174 0.53026635 0.52020739 1.7162317 0 -2213.3015 0.50006495 -2212.7712 1 -2213.2914 +1730 0.33750285 0.054071216 0.29673651 0.27113858 0.33796201 0.5166981 0.50564157 1.7196523 0 -2213.3117 0.50123995 -2212.795 1 -2213.3006 +1750 0.35043909 0.066889301 0.19846643 0.19437168 0.35080103 0.51238932 0.51130374 1.7534842 0 -2213.3311 0.5057439 -2212.8187 1 -2213.33 +1770 0.087872651 0.015131874 0.072625298 0.064018954 0.088264361 0.51028976 0.51006829 1.7492486 0 -2213.3359 0.49869657 -2212.8257 1 -2213.3357 +1790 0.073458537 0.007405402 0.044241686 0.060628736 0.073479771 0.51020766 0.51007197 1.7393045 0 -2213.3371 0.49878723 -2212.8269 1 -2213.337 +1810 0.019644063 0.0019413791 0.016679746 0.019490482 0.019646606 0.51013673 0.51004972 1.7408866 0 -2213.3372 0.4996976 -2212.8271 1 -2213.3371 +1830 0.012659052 0.001162691 0.01050536 0.010587077 0.012712594 0.51010174 0.51009017 1.7423564 0 -2213.3374 0.50027833 -2212.8273 1 -2213.3373 +1832 0.0086946759 0.00075899405 0.0078904795 0.0079730152 0.0087678154 0.51010118 0.51008964 1.7423384 0 -2213.3374 0.5002671 -2212.8273 1 -2213.3373 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1832 0.0087678154 0.00085120191 0.0078904795 0.0079730152 0.0087678154 0.51010118 0.51008964 1.7423384 0 -2213.3374 0.5002671 -2212.8273 1 -2213.3373 +1833 0.0087678154 0.00085120191 0.0078904795 0.0079730152 0.0087678154 0.51010118 0.51008964 1.7423384 0 -2213.3374 0.5002671 -2212.8273 1 -2213.3373 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1700 1.0554932 0.2708554 0.56712006 0.4613375 1.0555419 0.52992464 0.51787919 1.7622591 0 -2213.3006 0.5 -2212.7706 1 -2213.2885 +1720 1.0553648 0.27082884 0.56707493 0.46131344 1.0554136 0.52992016 0.51787409 1.7622587 0 -2213.3006 0.50000001 -2212.7706 1 -2213.2885 +1740 1.0520578 0.27014388 0.56591183 0.4606936 1.0521068 0.5298049 0.51774301 1.7622472 0 -2213.3006 0.50000018 -2212.7708 1 -2213.2885 +1760 0.99106034 0.25739997 0.54446266 0.4492953 0.99111354 0.52773857 0.51539244 1.7620392 0 -2213.3015 0.50000365 -2212.7737 1 -2213.2891 +1780 0.35664944 0.073930199 0.29874437 0.32159686 0.35676271 0.51279978 0.49862427 1.7600704 0 -2213.3115 0.5001102 -2212.7987 1 -2213.2974 +1800 0.33987014 0.059116299 0.19284553 0.12567975 0.34060313 0.51085544 0.51118716 1.7461717 0 -2213.3314 0.5037273 -2212.8205 1 -2213.3317 +1820 0.081933958 0.014161358 0.076825807 0.081933958 0.080739447 0.5098385 0.50930376 1.7435312 0 -2213.3353 0.50323475 -2212.8254 1 -2213.3347 +1840 0.032873231 0.00641108 0.029995727 0.028223468 0.032845312 0.51002521 0.51000213 1.7412522 0 -2213.3369 0.49951474 -2212.8269 1 -2213.3369 +1860 0.028062521 0.0040087734 0.018188829 0.017327375 0.028278507 0.51006887 0.51004855 1.7411615 0 -2213.3372 0.50020594 -2212.8271 1 -2213.3371 +1880 0.011674026 0.0015708082 0.0046880934 0.0043682503 0.011693781 0.51009706 0.51009592 1.7422096 0 -2213.3374 0.5001316 -2212.8273 1 -2213.3374 +1881 0.0057672553 0.00071827877 0.0035478386 0.0036591332 0.005805105 0.51009553 0.51009435 1.7421996 0 -2213.3374 0.50012688 -2212.8273 1 -2213.3374 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1881 0.005805105 0.00071818718 0.0035478386 0.0036591332 0.005805105 0.51009553 0.51009435 1.7421996 0 -2213.3374 0.50012688 -2212.8273 1 -2213.3374 +1882 0.005805105 0.00071818718 0.0035478386 0.0036591332 0.005805105 0.51009553 0.51009435 1.7421996 0 -2213.3374 0.50012688 -2212.8273 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1750 1.0532492 0.27060485 0.56712006 0.45332074 1.0533066 0.52993902 0.51761701 1.7621982 0 -2213.3006 0.5 -2212.7706 1 -2213.2882 +1770 1.0531212 0.27057825 0.56707493 0.45329744 1.0531785 0.52993457 0.5176119 1.7621977 0 -2213.3006 0.5 -2212.7706 1 -2213.2882 +1790 1.0498207 0.26989231 0.56591183 0.45269716 1.0498784 0.52982 0.51748044 1.7621865 0 -2213.3006 0.5000001 -2212.7708 1 -2213.2883 +1810 0.98894725 0.25713047 0.54446255 0.44169418 0.98900995 0.5277661 0.51512268 1.7619839 0 -2213.3015 0.50000209 -2212.7737 1 -2213.2888 +1830 0.35694265 0.073588646 0.29878592 0.3239226 0.35708044 0.51292452 0.49828293 1.7601021 0 -2213.3115 0.50008416 -2212.7986 1 -2213.2969 +1850 0.33941158 0.059504212 0.19251866 0.12416428 0.34016647 0.51087082 0.51113426 1.7462829 0 -2213.3314 0.50378737 -2212.8205 1 -2213.3316 +1870 0.12598142 0.018187068 0.066291461 0.09024863 0.12620971 0.5109283 0.50913436 1.7454957 0 -2213.3367 0.50214116 -2212.8258 1 -2213.3349 +1890 0.076819954 0.010798857 0.026765498 0.03421446 0.076788645 0.51023979 0.51013391 1.7430794 0 -2213.3373 0.49936424 -2212.8271 1 -2213.3372 +1910 0.012149738 0.0012291013 0.0069243345 0.011913517 0.012305214 0.51011228 0.51007162 1.7421244 0 -2213.3374 0.50005837 -2212.8273 1 -2213.3373 +1922 0.0080872662 0.00082859402 0.0044108626 0.0068196432 0.008351396 0.51010131 0.51009381 1.7418949 0 -2213.3374 0.50033863 -2212.8273 1 -2213.3374 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1922 0.008351396 0.0013247108 0.0044108626 0.0068196432 0.008351396 0.51010131 0.51009381 1.7418949 0 -2213.3374 0.50033863 -2212.8273 1 -2213.3374 +1923 0.008351396 0.0013247108 0.0044108626 0.0068196432 0.008351396 0.51010131 0.51009381 1.7418949 0 -2213.3374 0.50033863 -2212.8273 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1800 1.051911 0.27050915 0.56712006 0.45170762 1.051972 0.52987285 0.51751819 1.7619977 0 -2213.3006 0.5 -2212.7707 1 -2213.2882 +1820 1.051783 0.27048249 0.56707493 0.45168321 1.0518441 0.52986842 0.51751309 1.7619973 0 -2213.3006 0.5 -2212.7707 1 -2213.2882 +1840 1.0484846 0.2697952 0.56591182 0.45105442 1.048546 0.52975425 0.51738182 1.7619862 0 -2213.3006 0.50000006 -2212.7708 1 -2213.2882 +1860 0.98765015 0.25700837 0.54446208 0.43957388 0.98771688 0.5277078 0.515027 1.7617863 0 -2213.3015 0.50000122 -2212.7738 1 -2213.2888 +1880 0.35693782 0.073231626 0.29876806 0.32522419 0.35708693 0.51293562 0.49815669 1.7599485 0 -2213.3115 0.50006893 -2212.7986 1 -2213.2968 +1900 0.33982746 0.060005415 0.19249174 0.12343877 0.3405862 0.51086547 0.51115761 1.7462756 0 -2213.3314 0.50378455 -2212.8205 1 -2213.3317 +1920 0.083214895 0.014315694 0.076852406 0.083214895 0.081146564 0.50984586 0.50926883 1.743486 0 -2213.3353 0.50334545 -2212.8254 1 -2213.3347 +1940 0.032940929 0.0064449425 0.029985808 0.028455796 0.032906147 0.51002656 0.51000002 1.7412783 0 -2213.3369 0.4994917 -2212.8269 1 -2213.3369 +1960 0.028316084 0.0040229629 0.018208844 0.018030626 0.028528873 0.51006964 0.51004822 1.7411628 0 -2213.3372 0.50020428 -2212.8271 1 -2213.3371 +1980 0.011716566 0.0015650972 0.0046670539 0.0054979234 0.011739343 0.51009704 0.51009562 1.7422024 0 -2213.3374 0.50014265 -2212.8273 1 -2213.3374 +1981 0.0057258245 0.00071092764 0.0035638788 0.0039338582 0.005769916 0.51009549 0.51009418 1.7421923 0 -2213.3374 0.50013774 -2212.8273 1 -2213.3374 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1981 0.005769916 0.00071082837 0.0035638788 0.0039338582 0.005769916 0.51009549 0.51009418 1.7421923 0 -2213.3374 0.50013774 -2212.8273 1 -2213.3374 +1982 0.005769916 0.00071082837 0.0035638788 0.0039338582 0.005769916 0.51009549 0.51009418 1.7421923 0 -2213.3374 0.50013774 -2212.8273 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1850 1.054293 0.27142292 0.56712006 0.46685281 1.0543279 0.52935247 0.51865787 1.7612576 0 -2213.3006 0.5 -2212.7712 1 -2213.2899 +1870 1.0541644 0.27139617 0.56707493 0.46682179 1.0541993 0.52934801 0.51865282 1.7612571 0 -2213.3006 0.50000001 -2212.7712 1 -2213.2899 +1890 1.0508504 0.27070635 0.56591182 0.46602304 1.0508854 0.52923311 0.51852284 1.7612454 0 -2213.3006 0.50000021 -2212.7714 1 -2213.2899 +1910 0.98971962 0.25787171 0.54446031 0.45147309 0.98975796 0.52717368 0.51618966 1.761034 0 -2213.3015 0.50000405 -2212.7743 1 -2213.2905 +1930 0.35525571 0.073180016 0.29851125 0.31898608 0.35534007 0.51235842 0.49924899 1.7590027 0 -2213.3116 0.50011493 -2212.7992 1 -2213.2984 +1950 0.34329837 0.060860913 0.1936605 0.1237622 0.34397006 0.51074715 0.51155609 1.7456652 0 -2213.3313 0.50346647 -2212.8206 1 -2213.3322 +1970 0.081934146 0.013474886 0.077038847 0.081934146 0.080658209 0.50980448 0.50937816 1.7434264 0 -2213.3353 0.50297374 -2212.8255 1 -2213.3348 +1990 0.03264517 0.0063384379 0.030109138 0.027493367 0.032621603 0.51001055 0.51002703 1.7411738 0 -2213.3369 0.49954342 -2212.8269 1 -2213.3369 +2010 0.029232179 0.0041672212 0.018507985 0.018525233 0.029428582 0.51006128 0.51006228 1.7411137 0 -2213.3372 0.50020018 -2212.8271 1 -2213.3372 +2030 0.012153567 0.0015350598 0.0046965267 0.0070705583 0.012180112 0.51009705 0.51009541 1.7421799 0 -2213.3374 0.5001564 -2212.8273 1 -2213.3374 +2031 0.0056371161 0.00066794147 0.003606422 0.0041961052 0.0056912932 0.51009536 0.51009409 1.7421705 0 -2213.3374 0.5001511 -2212.8273 1 -2213.3374 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2031 0.0056912932 0.00066783077 0.003606422 0.0041961052 0.0056912932 0.51009536 0.51009409 1.7421705 0 -2213.3374 0.5001511 -2212.8273 1 -2213.3374 +2032 0.0056912932 0.00066783077 0.003606422 0.0041961052 0.0056912932 0.51009536 0.51009409 1.7421705 0 -2213.3374 0.5001511 -2212.8273 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1900 1.0475705 0.27151148 0.56712006 0.45531076 1.0476066 0.5288493 0.51700566 1.7606493 0 -2213.3006 0.5 -2212.7717 1 -2213.2887 +1920 1.047442 0.27148405 0.56707493 0.45527991 1.0474781 0.52884491 0.51700063 1.7606489 0 -2213.3006 0.50000001 -2212.7717 1 -2213.2887 +1940 1.0441314 0.27077679 0.56591182 0.45448561 1.0441677 0.52873208 0.51687116 1.7606367 0 -2213.3006 0.5000003 -2212.7719 1 -2213.2887 +1960 0.98306936 0.25762151 0.54445946 0.44015409 0.98310955 0.52671043 0.51454694 1.7604159 0 -2213.3015 0.50000578 -2212.7747 1 -2213.2893 +1980 0.35449378 0.06972594 0.29860459 0.33253428 0.35459351 0.51230188 0.49784867 1.7582203 0 -2213.3116 0.50013818 -2212.7993 1 -2213.2971 +2000 0.34127187 0.061821852 0.19193035 0.13030747 0.34194839 0.51054045 0.51176083 1.7450917 0 -2213.3314 0.50333199 -2212.8209 1 -2213.3326 +2020 0.085986233 0.014420509 0.076993288 0.085986233 0.08091318 0.50980119 0.50932175 1.7432262 0 -2213.3353 0.50282382 -2212.8255 1 -2213.3348 +2040 0.0275243 0.0031934065 0.0275243 0.026396026 0.026783287 0.50998337 0.51003719 1.7413595 0 -2213.3369 0.49981486 -2212.8269 1 -2213.3369 +2060 0.031105862 0.0040479851 0.016630691 0.020960241 0.031321728 0.51006999 0.51009102 1.741084 0 -2213.3372 0.50039776 -2212.8272 1 -2213.3373 +2080 0.022066556 0.0031274591 0.01115637 0.012408745 0.022166683 0.51008542 0.51009581 1.7414636 0 -2213.3373 0.50016208 -2212.8272 1 -2213.3373 +2087 0.0075963566 0.00058581219 0.0075963566 0.0070539043 0.007280777 0.51008546 0.51009276 1.7416063 0 -2213.3373 0.50008918 -2212.8273 1 -2213.3373 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2087 0.0075963566 0.00074136368 0.0075963566 0.0070539043 0.007280777 0.51008546 0.51009276 1.7416063 0 -2213.3373 0.50008918 -2212.8273 1 -2213.3373 +2088 0.0075963566 0.00074136368 0.0075963566 0.0070539043 0.007280777 0.51008546 0.51009276 1.7416063 0 -2213.3373 0.50008918 -2212.8273 1 -2213.3373 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1700 0.61358093 0.064789466 0.61358093 0.42678183 0.61358093 0 0.017938474 0.22944927 0 -2213.2904 0.5 -2213.3089 1 -2213.3083 +1720 0.61350806 0.064781215 0.61350806 0.42673514 0.61350806 0 0.017937376 0.22944738 0 -2213.2904 0.49999807 -2213.3089 1 -2213.3083 +1740 0.61163046 0.064568481 0.61163046 0.42553269 0.61163046 0 0.017909102 0.22939864 0 -2213.2904 0.49994838 -2213.3089 1 -2213.3083 +1760 0.5771327 0.060618772 0.5771327 0.40367379 0.5771327 0 0.017399819 0.22848746 0 -2213.2914 0.49901194 -2213.3093 1 -2213.3088 +1780 0.27164612 0.022102699 0.27164612 0.2415579 0.27164612 0 0.013411029 0.21325013 0 -2213.3005 0.48140707 -2213.3133 1 -2213.3139 +1800 0.19074655 0.020387242 0.19074655 0.13081038 0.19074655 0 0.0022073385 0.093277511 0 -2213.3301 0.24425695 -2213.3306 1 -2213.3324 +1820 0.066576559 0.0059509038 0.05527684 0.066576559 0.062415213 0.0001546574 0.00037358887 0.082916045 0 -2213.3356 0.4956508 -2213.3355 1 -2213.3358 +1840 0.058687044 0.0065928709 0.058687044 0.051361194 0.046252885 0.00012355995 0.0001302103 0.039331841 0 -2213.3371 0.4081632 -2213.3369 1 -2213.3371 +1860 0.033628189 0.0023289486 0.016784686 0.033628189 0.022434937 5.3821189e-05 8.1862896e-05 0.024572107 0 -2213.3372 0.38733645 -2213.3372 1 -2213.3373 +1880 0.014280889 0.00095867306 0.0072058636 0.014280889 0.014280889 8.4120893e-07 0 0.0074256475 0 -2213.3374 0.34855193 -2213.3374 1 -2213.3374 +1882 0.0084982651 0.00069409874 0.0063502473 0.0084982651 0.0063502473 0 1.3079161e-06 0.0072872605 0 -2213.3374 0.35042621 -2213.3374 1 -2213.3374 +Climbing replica = 1 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1882 0.0084982651 0.00069409874 0.0063502473 0.0084982651 0.0063502473 0 1.3079161e-06 0.0072872605 0 -2213.3374 0.35042621 -2213.3374 1 -2213.3374 +1883 0.0084982651 0.00069409874 0.0063502473 0.0084982651 0.0063502473 0 1.3079161e-06 0.0072872605 0 -2213.3374 0.35042621 -2213.3374 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1750 6.0363918 2.6723126 0.61358093 0.25046061 6.0364123 2.0801623 2.1165171 2.7674387 0 -2213.2904 0.5 -2211.2102 1 -2213.3267 +1770 6.0355577 2.6718718 0.61350806 0.25042947 6.0355782 2.0799585 2.1163115 2.7674385 0 -2213.2904 0.49999999 -2211.2104 1 -2213.3267 +1790 6.0140898 2.6605228 0.61163034 0.24962727 6.0141105 2.0747128 2.1110202 2.7674333 0 -2213.2904 0.49999963 -2211.2157 1 -2213.3267 +1810 5.6280255 2.4552923 0.57708941 0.23499739 5.6280498 1.9804198 2.0159005 2.76754 0 -2213.2914 0.49999305 -2211.311 1 -2213.3269 +1830 2.5045315 0.76621973 0.27123596 0.13061962 2.5046019 1.1088537 1.1367308 2.8153906 0 -2213.3006 0.49989361 -2212.1917 1 -2213.3285 +1850 1.2821761 0.26316655 0.17599649 0.082531287 1.2821778 0.14035739 0.15051013 3.5722333 0 -2213.3234 0.49913623 -2213.183 1 -2213.3335 +1870 0.66435392 0.18712858 0.098987411 0.056190915 0.66433143 0.029066815 0.032155583 3.370499 0 -2213.333 0.50082226 -2213.3039 1 -2213.3361 +1890 0.18235382 0.039671165 0.061035748 0.040753061 0.18256553 0.0011531212 0.0028863929 3.4465393 0 -2213.3349 0.50029502 -2213.3337 1 -2213.3366 +1910 0.13711843 0.030532327 0.037649919 0.023999921 0.13716995 0.00047601529 0.0011181093 3.4455723 0 -2213.3365 0.50002263 -2213.336 1 -2213.3371 +1930 0.059289805 0.010820381 0.024818911 0.02636614 0.059316736 6.1822855e-05 0.0003516313 3.4496368 0 -2213.337 0.49976944 -2213.3369 1 -2213.3373 +1950 0.06177303 0.0094423553 0.019948291 0.040125359 0.061786229 4.8435854e-05 0.00010930097 3.449706 0 -2213.3373 0.50002553 -2213.3372 1 -2213.3373 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1950 0.061786229 0.0093786869 0.019948291 0.040125359 0.061786229 4.8435854e-05 0.00010930097 3.449706 0 -2213.3373 0.50002553 -2213.3372 1 -2213.3373 +1970 0.061775335 0.0093772862 0.019945612 0.040117318 0.061775335 4.8416563e-05 0.0001092885 3.449706 0 -2213.3373 0.50002552 -2213.3372 1 -2213.3373 +1990 0.061494555 0.0093411539 0.019876603 0.03991009 0.061494555 4.7919996e-05 0.00010896798 3.449707 0 -2213.3373 0.50002542 -2213.3372 1 -2213.3373 +2010 0.056309714 0.0086642882 0.018620612 0.036082536 0.056309714 3.9130151e-05 0.00010324464 3.4497255 0 -2213.3373 0.50002351 -2213.3372 1 -2213.3373 +2030 0.018363239 0.0029150357 0.011719853 0.012219768 0.018363239 -5.1239863e-06 6.630007e-05 3.4499666 0 -2213.3373 0.49996349 -2213.3373 1 -2213.3374 +2050 0.037727403 0.010743078 0.010698179 0.017904362 0.037727403 5.6065561e-05 7.7849759e-05 3.4488413 0 -2213.3374 0.49901457 -2213.3373 1 -2213.3374 +2070 14.913486 1.6265548 4.4123586 11.171647 14.913486 3.6914984 2.2450494 3.6458528 0 -2213.0623 0.30919029 -2209.3708 1 -2211.6158 +2090 1.763186 0.73378651 0.12793802 0.35587969 1.763186 0.73889858 0.73739024 3.4178325 0 -2213.3371 0.24190101 -2212.5983 1 -2213.3356 +2110 2.533233 0.79844945 0.27910675 0.66221482 2.533233 0.71877273 0.713839 2.8530405 0 -2213.3363 0.23192059 -2212.6175 1 -2213.3313 +2130 1.6906359 0.67431296 0.29199129 0.95835149 1.6906359 0.66726459 0.65581165 3.1010965 0 -2213.3362 0.58551607 -2212.6689 1 -2213.3248 +2150 4.7722982 1.7391179 1.1909902 3.9500624 4.7722982 1.5673694 1.3722426 3.8860706 0 -2213.3177 0.76212711 -2211.7504 1 -2213.1226 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1800 6.0064023 2.6823021 0.61358093 0.72169468 6.0064588 2.1154364 2.0775544 2.7936317 0 -2213.2904 0.5 -2211.1749 1 -2213.2525 +1820 6.0055817 2.6818665 0.61350806 0.72161785 6.0056382 2.1152346 2.0773534 2.7936315 0 -2213.2904 0.5 -2211.1751 1 -2213.2525 +1840 5.984461 2.670653 0.61163035 0.71963809 5.9845177 2.1100414 2.0721812 2.7936278 0 -2213.2904 0.49999994 -2211.1804 1 -2213.2526 +1860 5.6046867 2.4678069 0.57709317 0.683232 5.6047461 2.0166437 1.9791706 2.793759 0 -2213.2914 0.49999933 -2211.2748 1 -2213.2539 +1880 2.5289333 0.77704264 0.27128425 0.34561076 2.5289974 1.1450804 1.1123879 2.8409046 0 -2213.3006 0.50014386 -2212.1555 1 -2213.2679 +1900 1.2687263 0.26386577 0.17560334 0.22224614 1.2695962 0.15002916 0.13438856 3.5840297 0 -2213.3233 0.50268059 -2213.1733 1 -2213.3077 +1920 0.92006683 0.22137504 0.1497019 0.11953812 0.92008529 0.036406013 0.034927052 3.4349637 0 -2213.3354 0.50020605 -2213.299 1 -2213.3339 +1940 0.17679481 0.029014138 0.038266716 0.041996007 0.17686123 0.0034498819 0.0028646037 3.4608859 0 -2213.3367 0.50040391 -2213.3333 1 -2213.3362 +1960 0.10559713 0.025047796 0.030014072 0.036411626 0.10559509 0.00075044886 0.00040142838 3.4550207 0 -2213.337 0.50018529 -2213.3363 1 -2213.3367 +1980 0.035363254 0.0072159294 0.018027985 0.025004261 0.035360254 0.0003053863 4.6347627e-05 3.4531186 0 -2213.3371 0.50006693 -2213.3368 1 -2213.3369 +2000 0.027101403 0.0028849001 0.010600088 0.013173136 0.02712614 5.4286747e-05 2.9564353e-07 3.4513725 0 -2213.3373 0.5000356 -2213.3373 1 -2213.3373 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2000 0.02712614 0.0028245659 0.010600088 0.013173136 0.02712614 5.4286747e-05 2.9564399e-07 3.4513725 0 -2213.3373 0.5000356 -2213.3373 1 -2213.3373 +2020 0.027121929 0.0028241317 0.010599113 0.013172372 0.027121929 5.4283237e-05 2.9247485e-07 3.4513725 0 -2213.3373 0.5000356 -2213.3373 1 -2213.3373 +2040 0.027013445 0.0028129392 0.010574016 0.013152713 0.027013445 5.4193015e-05 2.1117512e-07 3.4513724 0 -2213.3373 0.50003565 -2213.3373 1 -2213.3373 +2060 0.025031355 0.0026341716 0.010123278 0.012801882 0.025031355 5.2590805e-05 -1.2217988e-06 3.4513702 0 -2213.3373 0.50003659 -2213.3373 1 -2213.3373 +2080 0.012501638 0.0020134073 0.0077277311 0.010892574 0.012501638 4.1941164e-05 -8.5264683e-06 3.4513212 0 -2213.3373 0.50005488 -2213.3373 1 -2213.3373 +2100 0.019255783 0.0075528946 0.0041795643 0.0058516334 0.019255783 4.7769361e-05 3.3260586e-05 3.4493721 0 -2213.3374 0.50084177 -2213.3373 1 -2213.3374 +2120 5.3664424 1.6273989 1.2045508 1.2674259 5.3664424 1.3471678 1.3448508 3.7553339 0 -2213.3165 0.78404766 -2211.9693 1 -2213.3142 +2140 14.921629 4.5799668 1.8480327 2.0039087 14.921629 13.122305 13.113724 10.513233 0 -2213.2879 0.62463521 -2200.1656 1 -2213.2793 +2160 20.938112 5.243544 0.91411889 0.97339097 20.938112 31.110592 31.108973 20.24802 0 -2213.3252 0.56359911 -2182.2146 1 -2213.3236 +2180 89.875466 43.518893 0.42342459 0.46425562 89.875466 97.266298 97.265778 28.833802 0 -2213.3348 0.5451518 -2116.0685 1 -2213.3343 +2200 25.168554 8.2131809 0.10465996 0.11664091 25.168554 76.180261 76.180223 35.766125 0 -2213.3372 0.53565532 -2137.157 1 -2213.3372 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1750 0.5654541 0.074059656 0.42678183 0.5654541 0.5654541 0.075764161 0 0.41784701 0 -2213.3083 0.5 -2213.2883 1 -2213.2325 +1770 0.56542411 0.074055988 0.42673514 0.56542411 0.56542411 0.075763384 0 0.41784507 0 -2213.3083 0.50000245 -2213.2883 1 -2213.2325 +1790 0.56465158 0.073961393 0.42553282 0.56465158 0.56465158 0.075743306 0 0.41779513 0 -2213.3083 0.50006575 -2213.2883 1 -2213.2326 +1810 0.55047136 0.072194833 0.4037221 0.55047136 0.55047136 0.075361554 0 0.41685696 0 -2213.3088 0.50126076 -2213.2886 1 -2213.2334 +1830 0.39437042 0.044918588 0.24249848 0.39437042 0.39437042 0.068471476 0 0.40033413 0 -2213.3138 0.52379628 -2213.2925 1 -2213.2453 +1850 0.23884231 0.0197281 0.13993938 0.18424194 0.18424194 0.014719951 0 0.19760381 0 -2213.3324 0.90135558 -2213.3178 1 -2213.3176 +1870 0.06865001 0.0056513009 0.034617352 0.041340106 0.077289447 0.0013074008 0.0009705739 0.10944167 0 -2213.3371 0.37031401 -2213.3358 1 -2213.3368 +1890 0.017720719 0.001657322 0.0096637914 0.017628447 0.019621691 0.00021561842 5.984144e-05 0.067332498 0 -2213.3374 0.39945773 -2213.3372 1 -2213.3372 +1910 0.016820619 0.0013153093 0.016820619 0.012610642 0.016348758 0.00012848597 4.6766986e-05 0.052299044 0 -2213.3374 0.40708429 -2213.3373 1 -2213.3373 +1913 0.0098661882 0.00078542171 0.0068514381 0.0095700899 0.011898089 9.1891034e-05 3.9058655e-05 0.043292601 0 -2213.3374 0.41384239 -2213.3373 1 -2213.3373 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1913 0.011898089 0.00094073324 0.0068514381 0.0095700899 0.011898089 9.1891034e-05 3.9058655e-05 0.043292601 0 -2213.3374 0.41384239 -2213.3373 1 -2213.3373 +1933 0.011897926 0.00094071789 0.0068502326 0.0095699695 0.011897926 9.1891629e-05 3.90595e-05 0.043292645 0 -2213.3374 0.41384275 -2213.3373 1 -2213.3373 +1953 0.01189374 0.00094032205 0.0068191804 0.0095668696 0.01189374 9.190693e-05 3.9081335e-05 0.043293766 0 -2213.3374 0.41385196 -2213.3373 1 -2213.3373 +1973 0.01182093 0.00093304176 0.0062527702 0.0095104764 0.01182093 9.2189641e-05 3.9494249e-05 0.04331493 0 -2213.3374 0.4140254 -2213.3373 1 -2213.3373 +1993 0.011617084 0.00084728059 0.0025082526 0.0088762539 0.011617084 9.6386834e-05 4.7196541e-05 0.043707528 0 -2213.3374 0.41715718 -2213.3373 1 -2213.3373 +2013 0.016976675 0.0012359873 0.0011501031 0.0040272149 0.016976675 0.00020078875 0.00019033434 0.052998213 0 -2213.3374 0.46389567 -2213.3372 1 -2213.3374 +2033 0.045511204 0.0035292287 0.0018811591 0.0006664385 0.045511204 0.00032496823 0.00032494116 0.057822507 0 -2213.3374 0.49747473 -2213.3371 1 -2213.3374 +2053 0.022544556 0.0017485216 0.0010733841 0.00036292126 0.022544556 0.0002889564 0.00028893518 0.056256144 0 -2213.3374 0.49784358 -2213.3371 1 -2213.3374 +2073 0.030981933 0.0025413207 9.6003659e-05 0.00012341279 0.030981933 0.00049788916 0.00049788099 0.076366762 0 -2213.3374 0.4991672 -2213.3369 1 -2213.3374 +2093 0.04508876 0.0033696104 0.0001350265 7.3118933e-05 0.04508876 0.0010868438 0.0010868416 0.11683394 0 -2213.3374 0.49969798 -2213.3363 1 -2213.3374 +2113 0.065886714 0.0056860504 6.9793083e-05 2.3678903e-05 0.065886714 0.0024153183 0.0024153183 0.17691495 0 -2213.3374 0.49996358 -2213.335 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1800 6.0314947 2.6837566 0.42678183 0.30755061 6.031511 2.1009853 2.0912311 2.7730818 0 -2213.3083 0.5 -2211.2073 1 -2213.2985 +1820 6.0306614 2.6833169 0.42673514 0.30752583 6.0306777 2.1007807 2.091026 2.7730817 0 -2213.3083 0.49999998 -2211.2075 1 -2213.2985 +1840 6.0092134 2.6719982 0.42553261 0.30688781 6.0092298 2.0955154 2.0857479 2.7730791 0 -2213.3083 0.49999953 -2211.2128 1 -2213.2986 +1860 5.6234931 2.467316 0.40364679 0.29535317 5.6235111 2.0008669 1.9908709 2.7732343 0 -2213.3088 0.49999113 -2211.3079 1 -2213.2988 +1880 2.5015126 0.7641419 0.24117393 0.21951167 2.5015554 1.1270016 1.1151915 2.821443 0 -2213.314 0.49988453 -2212.187 1 -2213.3022 +1900 1.2766891 0.27054995 0.12707458 0.14357509 1.276908 0.14874328 0.14126636 3.5781293 0 -2213.3289 0.50086377 -2213.1802 1 -2213.3215 +1920 0.95045003 0.23060901 0.11021877 0.057107616 0.95048033 0.03829167 0.037634496 3.4308241 0 -2213.3362 0.5005006 -2213.2979 1 -2213.3355 +1940 0.17721315 0.027613609 0.026490537 0.030012676 0.17728472 0.0033656326 0.0030649325 3.4611063 0 -2213.337 0.50041603 -2213.3336 1 -2213.3367 +1960 0.10160994 0.023793376 0.048764646 0.0262772 0.10162519 0.00068003171 0.00053320406 3.4548818 0 -2213.3371 0.50018293 -2213.3364 1 -2213.337 +1980 0.033962335 0.0071576678 0.016487171 0.018908575 0.033977761 0.00027521735 0.00014872151 3.4530654 0 -2213.3372 0.50010997 -2213.3369 1 -2213.3371 +2000 0.034729579 0.004724752 0.026617967 0.011039059 0.034735803 4.5621489e-05 3.4079865e-05 3.451328 0 -2213.3374 0.50002646 -2213.3373 1 -2213.3373 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2000 0.034735803 0.0047326188 0.026617967 0.011039059 0.034735803 4.5621489e-05 3.4079865e-05 3.451328 0 -2213.3374 0.50002646 -2213.3373 1 -2213.3373 +2020 0.034729862 0.0047319113 0.02661282 0.011037825 0.034729862 4.5618681e-05 3.4073747e-05 3.451328 0 -2213.3374 0.50002646 -2213.3373 1 -2213.3373 +2040 0.034576759 0.0047136693 0.026480169 0.011006057 0.034576759 4.5546366e-05 3.3916202e-05 3.4513281 0 -2213.3374 0.5000265 -2213.3373 1 -2213.3373 +2060 0.031757354 0.0043750804 0.024032793 0.010432385 0.031757354 4.4245254e-05 3.1123975e-05 3.4513312 0 -2213.3374 0.50002716 -2213.3373 1 -2213.3373 +2080 0.012847791 0.0027628652 0.0085878747 0.0074960543 0.012847791 3.3361208e-05 1.5302121e-05 3.4513695 0 -2213.3374 0.50004314 -2213.3373 1 -2213.3373 +2089 0.00925315 0.0028707008 0.0053724793 0.0066560327 0.00925315 2.4926718e-05 9.178234e-06 3.4513863 0 -2213.3374 0.50008281 -2213.3373 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1850 6.0385803 2.7013565 0.42678183 0.47121769 6.0388288 2.1181414 2.0766291 2.7780686 0 -2213.3083 0.5 -2211.1902 1 -2213.2668 +1870 6.0377451 2.7009139 0.42673514 0.47118631 6.0379936 2.1179363 2.0764243 2.7780688 0 -2213.3083 0.49999993 -2211.1904 1 -2213.2668 +1890 6.0162507 2.6895197 0.42553261 0.47037763 6.0164997 2.1126586 2.0711524 2.7780751 0 -2213.3083 0.49999814 -2211.1957 1 -2213.2668 +1910 5.6297587 2.4835013 0.40364698 0.45551083 5.6300165 2.0177921 1.9764016 2.7783936 0 -2213.3088 0.49996519 -2211.291 1 -2213.2674 +1930 2.5086041 0.76947501 0.24118351 0.30231437 2.5089153 1.1417912 1.1031852 2.8286666 0 -2213.314 0.49960399 -2212.1722 1 -2213.2754 +1950 1.2723928 0.27651968 0.12698961 0.19292172 1.2727993 0.15347759 0.13371319 3.584663 0 -2213.3289 0.50180691 -2213.1755 1 -2213.3092 +1970 0.92810515 0.21470142 0.1176058 0.06897758 0.92820724 0.037596728 0.035657716 3.4328361 0 -2213.3362 0.50072098 -2213.2986 1 -2213.3342 +1990 0.17675201 0.029148286 0.026092374 0.037306429 0.17695638 0.0035850915 0.002818683 3.4612709 0 -2213.337 0.50069204 -2213.3334 1 -2213.3362 +2010 0.10320845 0.024616106 0.0489032 0.028658077 0.10320853 0.00080252132 0.00038984169 3.4552445 0 -2213.3371 0.50022938 -2213.3363 1 -2213.3367 +2030 0.035199978 0.0073362633 0.016163294 0.024063418 0.03519589 0.00036483588 4.0065779e-05 3.4534186 0 -2213.3372 0.50007872 -2213.3369 1 -2213.3369 +2050 0.026961877 0.0034612601 0.026961877 0.010889684 0.010889684 5.330265e-05 0 3.4515611 0 -2213.3373 0.4999979 -2213.3373 1 -2213.3373 +Climbing replica = 3 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2050 0.026961877 0.0034612601 0.026961877 0.010889684 0.010889684 5.330265e-05 0 3.4515611 0 -2213.3373 0.4999979 -2213.3373 1 -2213.3373 +2070 0.026956677 0.0034610064 0.026956677 0.010889522 0.010889522 5.3306086e-05 0 3.4515611 0 -2213.3373 0.4999979 -2213.3373 1 -2213.3373 +2090 0.026822671 0.0034544662 0.026822671 0.010885377 0.010885377 5.3394428e-05 0 3.4515612 0 -2213.3373 0.49999793 -2213.3373 1 -2213.3373 +2110 0.024444869 0.0033327988 0.02435273 0.010811129 0.010811129 5.4928656e-05 0 3.4515631 0 -2213.3373 0.4999985 -2213.3373 1 -2213.3373 +2130 0.011546064 0.0016522919 0.0087255157 0.010211434 0.010211434 5.7829307e-05 0 3.4515978 0 -2213.3374 0.50000918 -2213.3373 1 -2213.3373 +2139 0.0094117982 0.0010032356 0.0056669263 0.0094117982 0.0094117982 4.9737812e-05 0 3.4516542 0 -2213.3374 0.50002747 -2213.3373 1 -2213.3373 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1800 0.5654541 0.088439908 0.5654541 0.39957227 0.5654541 0 0.072020179 0.47162986 0 -2213.2325 0.5 -2213.2915 1 -2213.3045 +1820 0.56542411 0.088433436 0.56542411 0.39954323 0.56542411 0 0.072019274 0.47162765 0 -2213.2325 0.49999816 -2213.2915 1 -2213.3045 +1840 0.56465161 0.088266607 0.56465161 0.39879549 0.56465161 0 0.071995943 0.47157083 0 -2213.2326 0.49995074 -2213.2915 1 -2213.3046 +1860 0.55048328 0.085178778 0.55048328 0.38524046 0.55048328 0 0.071561553 0.47050352 0 -2213.2334 0.49905652 -2213.2918 1 -2213.305 +1880 0.39543009 0.07885396 0.39543009 0.27544104 0.39543009 0 0.065235895 0.45179505 0 -2213.2452 0.48244408 -2213.2956 1 -2213.3104 +1900 0.20683271 0.027007263 0.18024269 0.12391472 0.18024269 0 0.014879484 0.20787592 0 -2213.3183 0.14165464 -2213.321 1 -2213.3332 +1920 0.10138424 0.017222831 0.097645685 0.10138424 0.097645685 0 0.00020305654 0.067210303 0 -2213.3366 0.72868143 -2213.3367 1 -2213.3368 +1940 0.064416937 0.0070645735 0.046774905 0.064416937 0.046774905 0 8.7289956e-05 0.041099796 0 -2213.3371 0.73707142 -2213.3372 1 -2213.3372 +1960 0.026300742 0.0032368655 0.026300742 0.023721086 0.026300742 0 8.6124155e-05 0.02396474 0 -2213.3373 0.7173593 -2213.3373 1 -2213.3373 +1980 0.022111756 0.0017770745 0.018060337 0.022111756 0.018060337 0 3.2115006e-05 0.011289843 0 -2213.3373 0.52768696 -2213.3374 1 -2213.3374 +1987 0.0083247399 0.0009872043 0.0083247399 0.0052953091 0.0083247399 0 2.1484164e-05 0.0082488266 0 -2213.3374 0.37668562 -2213.3374 1 -2213.3374 +Climbing replica = 1 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1987 0.0083247399 0.0009872043 0.0083247399 0.0052953091 0.0083247399 0 2.1484164e-05 0.0082488266 0 -2213.3374 0.37668562 -2213.3374 1 -2213.3374 +1988 0.0083247399 0.0009872043 0.0083247399 0.0052953091 0.0083247399 0 2.1484164e-05 0.0082488266 0 -2213.3374 0.37668562 -2213.3374 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1850 5.9154277 2.6884068 0.5654541 0.50499366 5.9154511 1.9912007 2.0638065 2.795816 0 -2213.2325 0.5 -2211.2413 1 -2213.3051 +1870 5.9146247 2.687981 0.56542411 0.50495141 5.9146481 1.9910047 2.0636101 2.7958158 0 -2213.2325 0.49999994 -2211.2415 1 -2213.3051 +1890 5.8939571 2.6770185 0.56465145 0.50386252 5.8939807 1.985961 2.0585569 2.7958097 0 -2213.2326 0.4999984 -2211.2466 1 -2213.3052 +1910 5.5218241 2.4784796 0.55042424 0.48371502 5.5218528 1.8952519 1.9676644 2.7958921 0 -2213.2334 0.49996922 -2211.3382 1 -2213.3059 +1930 2.4654083 0.7540828 0.38900895 0.25124818 2.4654969 1.0562621 1.1239555 2.8417235 0 -2213.2459 0.49935383 -2212.1897 1 -2213.3136 +1950 1.2618699 0.271893 0.23964089 0.14093499 1.2616085 0.11834072 0.15026657 3.5834023 0 -2213.2968 0.49588977 -2213.1785 1 -2213.3288 +1970 0.91859833 0.22521649 0.082136669 0.10552294 0.91861993 0.032992862 0.035993026 3.4374247 0 -2213.3332 0.50152661 -2213.3002 1 -2213.3362 +1990 0.17879377 0.031907995 0.04314773 0.026355842 0.17888142 0.0023232322 0.0034415278 3.4617843 0 -2213.3359 0.50034417 -2213.3336 1 -2213.337 +2010 0.10371409 0.023887041 0.034133118 0.024589355 0.10400859 0.00020489546 0.00083984742 3.4559689 0 -2213.3365 0.50035945 -2213.3363 1 -2213.3372 +2030 0.034488498 0.0067488134 0.027360237 0.014012516 0.027360237 0 0.00046766516 3.4544747 0 -2213.3368 0.50035768 -2213.3368 1 -2213.3372 +2050 0.028252107 0.0029034636 0.013468027 0.011591468 0.013468027 0 9.2579663e-05 3.4520688 0 -2213.3373 0.50006897 -2213.3373 1 -2213.3374 +Climbing replica = 1 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2050 0.028252107 0.0029034636 0.013468027 0.011591468 0.013468027 0 9.2579663e-05 3.4520688 0 -2213.3373 0.50006897 -2213.3373 1 -2213.3374 +2070 0.028247525 0.0029030908 0.013467508 0.01158978 0.013467508 0 9.2579386e-05 3.4520688 0 -2213.3373 0.50006897 -2213.3373 1 -2213.3374 +2090 0.028129486 0.0028934831 0.013454158 0.011546316 0.013454158 0 9.2572497e-05 3.4520687 0 -2213.3373 0.50006896 -2213.3373 1 -2213.3374 +2110 0.02596888 0.0027157527 0.013216728 0.010756386 0.013216728 0 9.2429023e-05 3.452068 0 -2213.3373 0.50006863 -2213.3373 1 -2213.3374 +2130 0.012267676 0.0018663812 0.011862911 0.0064045684 0.011862911 0 8.7157141e-05 3.4520467 0 -2213.3373 0.50006305 -2213.3373 1 -2213.3374 +2145 0.0092872676 0.0011024216 0.0092872676 0.0048561678 0.0092872676 0 5.3797979e-05 3.4519632 0 -2213.3373 0.50002439 -2213.3373 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1900 5.899284 2.6749804 0.5654541 0.34205885 5.8993015 2.0219705 2.0552743 2.8046281 0 -2213.2325 0.5 -2211.2106 1 -2213.2658 +1920 5.8984866 2.6745571 0.56542411 0.34205121 5.8985041 2.0217757 2.0550782 2.8046281 0 -2213.2325 0.49999993 -2211.2108 1 -2213.2658 +1940 5.877963 2.6636591 0.56465145 0.3418544 5.8779804 2.0167596 2.0500326 2.8046286 0 -2213.2326 0.49999809 -2211.2158 1 -2213.2658 +1960 5.508522 2.4663299 0.55042473 0.33825704 5.5085381 1.9265311 1.9592598 2.8048304 0 -2213.2334 0.49996366 -2211.3069 1 -2213.2662 +1980 2.4833138 0.75951879 0.38913914 0.29936639 2.4833194 1.0877115 1.11364 2.8518491 0 -2213.2459 0.49942451 -2212.1582 1 -2213.2718 +2000 1.2469823 0.27936041 0.23978763 0.19578059 1.2472123 0.12760481 0.1383204 3.5904718 0 -2213.2968 0.4985619 -2213.1691 1 -2213.3075 +2020 0.87085182 0.20027941 0.082205225 0.06649387 0.87088768 0.031716582 0.032532995 3.441162 0 -2213.3333 0.501279 -2213.3016 1 -2213.3341 +2040 0.17545752 0.032985051 0.04193361 0.037494868 0.17552584 0.0028024116 0.0030327541 3.4621276 0 -2213.336 0.50044608 -2213.3332 1 -2213.3362 +2060 0.10596634 0.024174869 0.033264056 0.028891474 0.10603906 0.00048946084 0.00061642374 3.4563836 0 -2213.3366 0.5002817 -2213.3361 1 -2213.3367 +2080 0.03707722 0.007053456 0.026574763 0.024304531 0.037216695 0.00012509263 0.00021492805 3.4541226 0 -2213.3368 0.50024768 -2213.3367 1 -2213.3369 +2100 0.018358046 0.0020865501 0.011947792 0.01094534 0.018357185 1.5161173e-05 3.0697114e-05 3.4518901 0 -2213.3373 0.50002579 -2213.3373 1 -2213.3373 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2100 0.018357185 0.00209016 0.011947792 0.01094534 0.018357185 1.5161173e-05 3.0697114e-05 3.4518901 0 -2213.3373 0.50002579 -2213.3373 1 -2213.3373 +2120 0.01835576 0.0020900074 0.011947663 0.010945269 0.01835576 1.5160069e-05 3.0695875e-05 3.4518901 0 -2213.3373 0.50002579 -2213.3373 1 -2213.3373 +2140 0.018319095 0.0020860758 0.011944351 0.010943439 0.018319095 1.5131817e-05 3.0664282e-05 3.4518901 0 -2213.3373 0.50002579 -2213.3373 1 -2213.3373 +2160 0.017661092 0.002013491 0.011884992 0.010910221 0.017661092 1.4624286e-05 3.009449e-05 3.4518896 0 -2213.3373 0.50002587 -2213.3373 1 -2213.3373 +2180 0.013303829 0.0017517344 0.011352094 0.010526349 0.013303829 1.0061624e-05 2.4543863e-05 3.4518818 0 -2213.3373 0.50002743 -2213.3373 1 -2213.3373 +2195 0.0095832546 0.0013400264 0.0089501071 0.0083213652 0.0095832546 2.6072503e-06 1.1436617e-05 3.4519816 0 -2213.3373 0.50002355 -2213.3373 1 -2213.3373 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1850 1.0266159 0.26335404 0.39957227 0.49830203 1.0267761 0.54649277 0.46809173 1.7015614 0 -2213.3045 0.5 -2212.7581 1 -2213.2261 +1870 1.0264892 0.26332791 0.39954323 0.49827355 1.0266495 0.54648772 0.46808717 1.7015618 0 -2213.3045 0.50000049 -2212.7581 1 -2213.2261 +1890 1.0232232 0.26265408 0.39879539 0.49754048 1.0233848 0.54635763 0.46797 1.7015731 0 -2213.3046 0.50001303 -2212.7582 1 -2213.2262 +1910 0.96304234 0.25012225 0.385205 0.48433668 0.96323083 0.54401965 0.46587375 1.7017953 0 -2213.305 0.50024965 -2212.761 1 -2213.2269 +1930 0.39187981 0.07906841 0.27391334 0.39187981 0.37135409 0.52609078 0.45223937 1.7078111 0 -2213.3107 0.50462876 -2212.7846 1 -2213.2368 +1950 0.32671509 0.07731474 0.12837348 0.16950198 0.32893452 0.51493461 0.49826021 1.7631175 0 -2213.3331 0.51829641 -2212.8181 1 -2213.3164 +1970 0.091199563 0.0136406 0.064936106 0.075870774 0.094652969 0.51019147 0.50925179 1.7588793 0 -2213.3362 0.49236638 -2212.826 1 -2213.3353 +1990 0.086464119 0.010906442 0.035913714 0.055953174 0.086532908 0.51026249 0.51005688 1.7436389 0 -2213.3373 0.50016183 -2212.827 1 -2213.3371 +2010 0.015247048 0.0014662511 0.0084551717 0.015247048 0.012507367 0.51012471 0.50999473 1.7427735 0 -2213.3374 0.49981858 -2212.8272 1 -2213.3372 +2029 0.0085978263 0.00071411241 0.0037640726 0.0085978263 0.0058346254 0.510106 0.51005662 1.7426995 0 -2213.3374 0.50005548 -2212.8273 1 -2213.3373 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2029 0.0085978263 0.00065166986 0.0037640726 0.0085978263 0.0058346254 0.510106 0.51005662 1.7426995 0 -2213.3374 0.50005548 -2212.8273 1 -2213.3373 +2030 0.0085978263 0.00065166986 0.0037640726 0.0085978263 0.0058346254 0.510106 0.51005662 1.7426995 0 -2213.3374 0.50005548 -2212.8273 1 -2213.3373 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1900 6.1047158 2.847284 0.39957227 1.096346 6.1047611 2.1088884 2.0842194 2.8324908 0 -2213.3045 0.5 -2211.1957 1 -2213.2799 +1920 6.103862 2.8468292 0.39954323 1.0961725 6.1039073 2.1086787 2.0840156 2.83249 0 -2213.3045 0.49999997 -2211.1959 1 -2213.2799 +1940 6.0818884 2.8351215 0.39879532 1.0917005 6.081934 2.103281 2.0787694 2.8324685 0 -2213.3046 0.49999916 -2211.2013 1 -2213.2801 +1960 5.6868662 2.6232791 0.38518057 1.0094354 5.6869156 2.006308 1.9844833 2.8322676 0 -2213.305 0.49998343 -2211.2987 1 -2213.2832 +1980 2.503875 0.78011273 0.2731219 0.34861224 2.5039361 1.1179231 1.1113983 2.8737795 0 -2213.3108 0.4996257 -2212.1929 1 -2213.3043 +2000 1.265153 0.29307219 0.11511996 0.25138685 1.2651617 0.14431325 0.14076891 3.5838817 0 -2213.3301 0.49949823 -2213.1858 1 -2213.3265 +2020 0.4688571 0.12096134 0.065883849 0.088046937 0.46888518 0.021428199 0.020147227 3.3886387 0 -2213.3343 0.49978851 -2213.3129 1 -2213.333 +2040 0.15020272 0.040314959 0.047295013 0.061043638 0.15022225 0.0033174908 0.0025809011 3.4508249 0 -2213.3356 0.50011188 -2213.3323 1 -2213.3349 +2060 0.078078028 0.014982845 0.016635834 0.042707111 0.078218021 0.00032724037 0.00020755893 3.4527443 0 -2213.3372 0.50028375 -2213.3369 1 -2213.3371 +2080 0.067854739 0.013064107 0.01129355 0.058060884 0.067856836 0.00011762962 4.0135802e-05 3.4514898 0 -2213.3373 0.50001617 -2213.3372 1 -2213.3372 +2100 0.010236083 0.0018077888 0.0072439153 0.0098311084 0.010287096 2.9721473e-05 7.0240844e-06 3.4519098 0 -2213.3373 0.50005759 -2213.3373 1 -2213.3373 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2100 0.010287096 0.0018391777 0.0072439153 0.0098311084 0.010287096 2.9721473e-05 7.0240844e-06 3.4519098 0 -2213.3373 0.50005759 -2213.3373 1 -2213.3373 +2120 0.01028683 0.0018390792 0.007243885 0.0098306937 0.01028683 2.9721184e-05 7.0240412e-06 3.4519098 0 -2213.3373 0.50005759 -2213.3373 1 -2213.3373 +2140 0.010279979 0.0018365459 0.0072431036 0.0098200312 0.010279979 2.9713756e-05 7.0230526e-06 3.4519097 0 -2213.3373 0.50005762 -2213.3373 1 -2213.3373 +2160 0.010157982 0.0017899431 0.0072286228 0.0096315815 0.010157982 2.9576695e-05 7.0031706e-06 3.4519067 0 -2213.3373 0.50005827 -2213.3373 1 -2213.3373 +2167 0.0099865385 0.0017188098 0.0072059331 0.0093729342 0.0099865385 2.9363869e-05 6.9663615e-06 3.4519019 0 -2213.3373 0.50005935 -2213.3373 1 -2213.3373 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1950 6.142169 2.8722994 0.39957227 0.44541427 6.1423779 2.1217311 2.1070149 2.8354473 0 -2213.3045 0.5 -2211.1828 1 -2213.2898 +1970 6.1413012 2.8718369 0.39954323 0.44538701 6.1415102 2.1215187 2.1068028 2.8354468 0 -2213.3045 0.4999999 -2211.183 1 -2213.2898 +1990 6.1189688 2.8599291 0.39879532 0.44468423 6.1191779 2.1160545 2.1013442 2.8354365 0 -2213.3046 0.49999725 -2211.1885 1 -2213.2899 +2010 5.717729 2.6445836 0.38518032 0.43162661 5.7179412 2.0179353 2.0033314 2.8354396 0 -2213.305 0.49994807 -2211.2871 1 -2213.2904 +2030 2.5021223 0.77908431 0.27314337 0.26502399 2.5023128 1.1245891 1.1113019 2.8792728 0 -2213.3108 0.49927612 -2212.1862 1 -2213.2975 +2050 1.262019 0.29863714 0.1150333 0.16810935 1.262044 0.14731511 0.13737985 3.591828 0 -2213.3301 0.49971443 -2213.1828 1 -2213.3202 +2070 0.89289562 0.20507511 0.064383847 0.070386033 0.89302686 0.036287456 0.035133271 3.4372083 0 -2213.3366 0.50096173 -2213.3003 1 -2213.3354 +2090 0.16092897 0.024066212 0.022047178 0.030371314 0.16120555 0.0032281891 0.0027880513 3.4634093 0 -2213.3371 0.50061895 -2213.3339 1 -2213.3367 +2110 0.10372882 0.023199673 0.023157382 0.023822609 0.10373996 0.00066279065 0.00040584802 3.4565072 0 -2213.3372 0.50018798 -2213.3366 1 -2213.337 +2130 0.032324797 0.0068654396 0.011984362 0.018914936 0.032324562 0.0002428647 4.9632218e-05 3.4544258 0 -2213.3373 0.50004445 -2213.337 1 -2213.3371 +2150 0.038317217 0.0047197961 0.012021887 0.0092557463 0.038316785 5.1893031e-05 2.216553e-05 3.4518174 0 -2213.3374 0.49996405 -2213.3373 1 -2213.3373 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2150 0.038316785 0.0047214136 0.012021887 0.0092557463 0.038316785 5.1893031e-05 2.216553e-05 3.4518174 0 -2213.3374 0.49996405 -2213.3373 1 -2213.3373 +2170 0.038309899 0.0047206477 0.012019753 0.0092550599 0.038309899 5.1885538e-05 2.2157707e-05 3.4518174 0 -2213.3374 0.49996405 -2213.3373 1 -2213.3373 +2190 0.038132441 0.0047009067 0.011964757 0.0092373951 0.038132441 5.1693154e-05 2.1956787e-05 3.4518176 0 -2213.3374 0.49996407 -2213.3373 1 -2213.3373 +2210 0.034860689 0.0043353183 0.010955406 0.0089212458 0.034860689 4.8286125e-05 1.8407648e-05 3.4518198 0 -2213.3374 0.49996443 -2213.3373 1 -2213.3373 +2230 0.012863487 0.0024541548 0.0051435171 0.0073184739 0.012863487 2.9117759e-05 4.1039948e-07 3.451843 0 -2213.3374 0.49997292 -2213.3373 1 -2213.3373 +2239 0.008307923 0.0025014301 0.0039660662 0.0066172538 0.008307923 2.0370311e-05 -4.0745472e-06 3.4518418 0 -2213.3374 0.49999012 -2213.3374 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2000 6.1176322 2.822041 0.39957227 0.86631243 6.11863 2.1530341 2.0549068 2.8690106 0 -2213.3045 0.5 -2211.1515 1 -2213.2064 +2020 6.1167775 2.8215892 0.39954323 0.86624023 6.1177754 2.1528235 2.0546995 2.8690103 0 -2213.3045 0.49999988 -2211.1517 1 -2213.2064 +2040 6.0947808 2.8099571 0.39879532 0.86437939 6.0957809 2.1474028 2.0493649 2.8690047 0 -2213.3046 0.49999668 -2211.1572 1 -2213.2065 +2060 5.6995367 2.5995908 0.38518201 0.8299491 5.700576 2.0500204 1.953559 2.8690902 0 -2213.305 0.49993788 -2211.255 1 -2213.2085 +2080 2.5196724 0.78516492 0.27320991 0.42851937 2.5208736 1.1562848 1.0769819 2.9126597 0 -2213.3108 0.49932158 -2212.1545 1 -2213.2315 +2100 1.2521784 0.30452564 0.11501314 0.29683098 1.2521341 0.15622945 0.11615538 3.607307 0 -2213.3301 0.50282923 -2213.1739 1 -2213.29 +2120 0.84648519 0.18007156 0.066435753 0.19831554 0.84716715 0.034906472 0.030242732 3.4419092 0 -2213.3366 0.5014137 -2213.3017 1 -2213.3319 +2140 0.16489472 0.029218153 0.021239388 0.051516681 0.16617709 0.0036399727 0.002168831 3.4634832 0 -2213.3371 0.50143315 -2213.3335 1 -2213.3356 +2160 0.10519424 0.022600941 0.022569349 0.061540042 0.061540042 0.00088096258 0 3.4569858 0 -2213.3372 0.50032619 -2213.3364 1 -2213.3364 +2180 0.035506128 0.0071153491 0.011889263 0.030814627 0.030814627 0.00062795682 0 3.4551498 0 -2213.3373 0.5000497 -2213.3369 1 -2213.3367 +2200 0.04411434 0.0049962357 0.012503485 0.035385256 0.035385256 0.00011422436 0 3.452196 0 -2213.3374 0.49991457 -2213.3373 1 -2213.3373 +Climbing replica = 3 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2200 0.04411434 0.0049962357 0.012503485 0.035385256 0.035385256 0.00011422436 0 3.452196 0 -2213.3374 0.49991457 -2213.3373 1 -2213.3373 +2220 0.044106265 0.0049954265 0.012501235 0.035378799 0.035378799 0.00011421817 0 3.452196 0 -2213.3374 0.49991457 -2213.3373 1 -2213.3373 +2240 0.043898134 0.0049745677 0.012443254 0.035212422 0.035212422 0.0001140589 0 3.452196 0 -2213.3374 0.49991461 -2213.3373 1 -2213.3373 +2260 0.040058853 0.004588153 0.011377903 0.032152791 0.032152791 0.00011123991 0 3.4521958 0 -2213.3374 0.49991538 -2213.3373 1 -2213.3373 +2280 0.015036328 0.0024482307 0.0052573996 0.014343552 0.014343552 9.416265e-05 0 3.4521807 0 -2213.3374 0.49993056 -2213.3373 1 -2213.3373 +2296 0.0087238399 0.0014006844 0.0032574287 0.0087238399 0.0087238399 5.3649093e-05 0 3.4521222 0 -2213.3374 0.50001606 -2213.3374 1 -2213.3373 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2050 6.0479025 2.8362103 0.39957227 0.5740415 6.0479153 2.0907571 2.0767588 2.8342873 0 -2213.3045 0.5 -2211.2138 1 -2213.2905 +2070 6.0470627 2.8357639 0.39954323 0.57396117 6.0470755 2.0905513 2.0765539 2.8342863 0 -2213.3045 0.49999999 -2211.214 1 -2213.2906 +2090 6.0254483 2.8242716 0.39879532 0.57189192 6.0254613 2.0852539 2.0712813 2.834263 0 -2213.3046 0.49999961 -2211.2193 1 -2213.2906 +2110 5.6366437 2.6161688 0.38518176 0.53405034 5.6366612 1.9900572 1.9765167 2.8340234 0 -2213.305 0.49999203 -2211.3149 1 -2213.2915 +2130 2.484025 0.76469181 0.27317344 0.26564234 2.484139 1.1169615 1.1049597 2.8744727 0 -2213.3108 0.49972545 -2212.1938 1 -2213.2988 +2150 1.2639545 0.30013586 0.11508403 0.17840368 1.2640615 0.14456191 0.13595846 3.5853196 0 -2213.3301 0.49925925 -2213.1855 1 -2213.3215 +2170 0.93316512 0.23251239 0.062690321 0.19479097 0.93328418 0.037351347 0.035866117 3.4374835 0 -2213.3365 0.50100136 -2213.2992 1 -2213.3351 +2190 0.27604098 0.061046505 0.038557065 0.13456718 0.27648717 0.0081571051 0.0074405019 3.4664601 0 -2213.337 0.50093599 -2213.3288 1 -2213.3363 +2210 0.10794714 0.016678985 0.024413235 0.098402586 0.10800479 0.00063240308 0.00030064326 3.4565424 0 -2213.3372 0.49999795 -2213.3366 1 -2213.3369 +2230 0.034604896 0.0042175329 0.012672521 0.029220839 0.034834822 0.0002206741 4.0846232e-05 3.4543924 0 -2213.3373 0.49992381 -2213.3371 1 -2213.3371 +2250 0.020600432 0.0023057611 0.0064567939 0.020600432 0.01888914 4.1737442e-05 1.9524537e-06 3.4515957 0 -2213.3374 0.50007073 -2213.3373 1 -2213.3373 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2250 0.020600432 0.0023854382 0.0064567939 0.020600432 0.01888914 4.1737442e-05 1.9524537e-06 3.4515957 0 -2213.3374 0.50007073 -2213.3373 1 -2213.3373 +2270 0.020596849 0.002385401 0.0064562965 0.020596849 0.018887184 4.1735859e-05 1.9530412e-06 3.4515957 0 -2213.3374 0.50007074 -2213.3373 1 -2213.3373 +2290 0.020504561 0.0023844449 0.0064434962 0.020504561 0.018836816 4.1695307e-05 1.9680901e-06 3.4515955 0 -2213.3374 0.5000709 -2213.3373 1 -2213.3373 +2310 0.018816122 0.0023678729 0.0062146084 0.018816122 0.017928117 4.0961916e-05 2.2160971e-06 3.4515926 0 -2213.3374 0.50007396 -2213.3373 1 -2213.3373 +2330 0.012599715 0.0023820139 0.0050194615 0.0089063733 0.012599715 3.3650701e-05 5.9987451e-07 3.4515225 0 -2213.3374 0.50013585 -2213.3373 1 -2213.3373 +2350 0.036348433 0.01388773 0.0027996044 0.0049628067 0.036348433 0.00015181986 0.00014139419 3.4491752 0 -2213.3374 0.50186002 -2213.3372 1 -2213.3374 +2370 4.0300427 1.8025453 0.52919467 2.5795583 4.0300427 1.0225338 0.93480749 3.8859138 0 -2213.3335 0.80584864 -2212.311 1 -2213.2458 +2390 14.46004 5.1209871 0.61407719 2.9999715 14.46004 14.759219 14.640687 11.140214 0 -2213.3322 0.617925 -2198.573 1 -2213.2137 +2410 26.500223 6.8712836 0.34559908 1.6868408 26.500223 34.59083 34.553344 20.846813 0 -2213.3357 0.5618359 -2178.7449 1 -2213.2983 +2430 84.773263 40.837573 0.14696324 0.71774391 84.773263 95.25993 95.253141 29.305038 0 -2213.3371 0.54437594 -2118.0772 1 -2213.3303 +2450 24.396858 7.92386 0.041435141 0.20242017 24.396858 76.670062 76.669521 36.278733 0 -2213.3374 0.5351267 -2136.6673 1 -2213.3368 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1950 1.096346 0.10742698 1.096346 0.72857068 0.72857068 0.023405271 0 0.39928164 0 -2213.2799 0.5 -2213.2906 1 -2213.2565 +1970 1.0961725 0.10741616 1.0961725 0.72847915 0.72847915 0.023409064 0 0.39927911 0 -2213.2799 0.50000083 -2213.2906 1 -2213.2565 +1990 1.0917004 0.10713704 1.0917004 0.7261204 0.7261204 0.023506604 0 0.39921373 0 -2213.2801 0.50002228 -2213.2906 1 -2213.2566 +2010 1.0093953 0.10192778 1.0093953 0.682729 0.682729 0.025228586 0 0.39799855 0 -2213.2832 0.50043787 -2213.2917 1 -2213.2579 +2030 0.35191146 0.043746965 0.35191146 0.32139557 0.32139557 0.033842241 0 0.37834924 0 -2213.3044 0.51172468 -2213.3005 1 -2213.2706 +2050 0.29813908 0.049410979 0.29416291 0.29813908 0.29813908 0.011462779 0 0.18644073 0 -2213.3304 0.75813639 -2213.324 1 -2213.3189 +2070 0.097783427 0.012559934 0.08042339 0.064753702 0.086914781 0.0019933287 0.001092997 0.11065315 0 -2213.3353 0.70418439 -2213.3333 1 -2213.3344 +2090 0.14525992 0.0088092329 0.14525992 0.039812063 0.14525992 0 2.8087988e-05 0.053391444 0 -2213.3368 0.429263 -2213.3369 1 -2213.3369 +2110 0.051589326 0.0032363208 0.051589326 0.021390347 0.021390347 0.00016602681 0 0.037010368 0 -2213.3372 0.39673338 -2213.3372 1 -2213.3371 +2130 0.014079451 0.0011927631 0.012087876 0.014079451 0.014079451 0.00010656825 0 0.021641489 0 -2213.3373 0.37751202 -2213.3373 1 -2213.3372 +2147 0.0099377902 0.00072430276 0.007600349 0.0099377902 0.0099377902 5.4389133e-05 0 0.013461882 0 -2213.3374 0.52324904 -2213.3373 1 -2213.3373 +Climbing replica = 3 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2147 0.0099377902 0.00072430276 0.007600349 0.0099377902 0.0099377902 5.4389133e-05 0 0.013461882 0 -2213.3374 0.52324904 -2213.3373 1 -2213.3373 +2148 0.0099377902 0.00072430276 0.007600349 0.0099377902 0.0099377902 5.4389133e-05 0 0.013461882 0 -2213.3374 0.52324904 -2213.3373 1 -2213.3373 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2000 1.096346 0.10742698 1.096346 0.44825291 1.096346 0 0.010359584 0.06045868 0 -2213.2799 0.5 -2213.2909 1 -2213.2902 +2020 1.0961725 0.10741616 1.0961725 0.44822318 1.0961725 0 0.010353926 0.060454303 0 -2213.2799 0.49998398 -2213.2909 1 -2213.2902 +2040 1.0917006 0.10713706 1.0917006 0.44745759 1.0917006 0 0.010208429 0.060341566 0 -2213.2801 0.49957102 -2213.291 1 -2213.2903 +2060 1.0094715 0.10193267 1.0094715 0.43355449 1.0094715 0 0.0076347154 0.058285519 0 -2213.2832 0.49195642 -2213.292 1 -2213.2908 +2080 0.34935549 0.043855847 0.34935549 0.31650593 0.31650593 0.0058261795 0 0.038779386 0 -2213.3043 0.47551066 -2213.3024 1 -2213.2985 +2100 0.28933091 0.046058894 0.28933091 0.12168676 0.28933091 0 0.00095650926 0.021007093 0 -2213.3306 0.43317397 -2213.3315 1 -2213.3316 +2120 0.090372101 0.01593775 0.081601332 0.08787067 0.091390978 0.00060055838 3.8125326e-05 0.021066306 0 -2213.3354 0.55228731 -2213.3348 1 -2213.3348 +2140 0.077035419 0.0056302431 0.077035419 0.02855273 0.036378291 2.0301396e-05 7.2695836e-05 0.016277445 0 -2213.3369 0.53233149 -2213.3369 1 -2213.337 +2160 0.029745925 0.0025692299 0.029745925 0.018451987 0.024365221 3.1349532e-05 2.9338685e-05 0.011732292 0 -2213.3371 0.52412035 -2213.3371 1 -2213.3371 +2180 0.0094679248 0.00076660392 0.0094679248 0.0083430241 0.0083430241 8.7223361e-07 0 0.0039501346 0 -2213.3373 0.49136635 -2213.3373 1 -2213.3373 +Climbing replica = 3 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2180 0.0094679248 0.00076660392 0.0094679248 0.0083430241 0.0083430241 8.7223361e-07 0 0.0039501346 0 -2213.3373 0.49136635 -2213.3373 1 -2213.3373 +2181 0.0094679248 0.00076660392 0.0094679248 0.0083430241 0.0083430241 8.7223361e-07 0 0.0039501346 0 -2213.3373 0.49136635 -2213.3373 1 -2213.3373 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2050 1.096346 0.10742698 1.096346 0.45891792 1.096346 0 0.010132648 0.055911885 0 -2213.2799 0.5 -2213.2901 1 -2213.29 +2070 1.0961725 0.10741616 1.0961725 0.45889153 1.0961725 0 0.010127045 0.055907683 0 -2213.2799 0.49998168 -2213.2901 1 -2213.29 +2090 1.0917006 0.10713706 1.0917006 0.45821164 1.0917006 0 0.0099829629 0.05579946 0 -2213.2801 0.4995094 -2213.2902 1 -2213.29 +2110 1.0094844 0.1019335 1.0094844 0.44573443 1.0094844 0 0.0074375941 0.053827022 0 -2213.2832 0.49079521 -2213.2913 1 -2213.2906 +2130 0.34899474 0.043850906 0.34899474 0.31346533 0.31346533 0.0055299134 0 0.035402652 0 -2213.3043 0.4728096 -2213.3024 1 -2213.2988 +2150 0.28651394 0.046676795 0.28651394 0.12459259 0.28651394 0 0.00071109591 0.020963355 0 -2213.3306 0.4252214 -2213.3312 1 -2213.3314 +2170 0.090355285 0.015591186 0.081502033 0.08662067 0.08662067 0.00050248987 0 0.020450206 0 -2213.3354 0.48687053 -2213.335 1 -2213.3349 +2190 0.076498661 0.0056054962 0.076498661 0.027939164 0.076498661 0 4.1662645e-05 0.007035722 0 -2213.3369 0.43654587 -2213.337 1 -2213.337 +2210 0.029726127 0.0025646724 0.029726127 0.01868873 0.020501568 1.4099082e-05 3.7482064e-06 0.0027646044 0 -2213.3371 0.56674342 -2213.3371 1 -2213.3371 +2230 0.018214607 0.0012960925 0.018214607 0.0087140315 0.016094455 3.2085139e-05 3.2002868e-05 0.0075219097 0 -2213.3373 0.51910332 -2213.3373 1 -2213.3373 +2243 0.0094482742 0.00073961376 0.0073647514 0.0072654963 0.0095032127 2.3562438e-05 2.1026604e-05 0.0059250832 0 -2213.3373 0.52656445 -2213.3373 1 -2213.3373 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2243 0.0095032127 0.00079629254 0.0073647514 0.0072654963 0.0095032127 2.3562438e-05 2.1026604e-05 0.0059250832 0 -2213.3373 0.52656445 -2213.3373 1 -2213.3373 +2244 0.0095032127 0.00079629254 0.0073647514 0.0072654963 0.0095032127 2.3562438e-05 2.1026604e-05 0.0059250832 0 -2213.3373 0.52656445 -2213.3373 1 -2213.3373 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2000 0.72857068 0.074272127 0.72857068 0.4423428 0.72857068 0 0.023344141 0.28421381 0 -2213.2565 0.5 -2213.2785 1 -2213.2798 +2020 0.72847915 0.074263418 0.72847915 0.44230833 0.72847915 0 0.023342247 0.28421217 0 -2213.2565 0.49999837 -2213.2785 1 -2213.2798 +2040 0.72612064 0.074038875 0.72612064 0.4414205 0.72612064 0 0.023293514 0.28416985 0 -2213.2566 0.49995624 -2213.2785 1 -2213.2798 +2060 0.68282143 0.0698645 0.68282143 0.4252476 0.68282143 0 0.02242464 0.28338036 0 -2213.2579 0.49916581 -2213.2791 1 -2213.2804 +2080 0.32055295 0.029891886 0.32055295 0.29018957 0.32055295 0 0.016803272 0.27051068 0 -2213.2702 0.48522302 -2213.2852 1 -2213.287 +2100 0.22926364 0.02734734 0.22926364 0.14768597 0.22926364 0 0.0042762121 0.1322468 0 -2213.3212 0.25891474 -2213.3236 1 -2213.3255 +2120 0.052144454 0.0064441154 0.052144454 0.035023859 0.052144454 0 0.00035075389 0.036452247 0 -2213.3366 0.66994847 -2213.337 1 -2213.337 +2140 0.040663438 0.0035691395 0.040663438 0.023585166 0.040663438 0 0.00023841229 0.027338537 0 -2213.3369 0.64950363 -2213.3371 1 -2213.3371 +2160 0.023064065 0.0014485971 0.023064065 0.010140909 0.01636166 5.9972049e-06 3.4459764e-05 0.011162392 0 -2213.3373 0.29811417 -2213.3373 1 -2213.3374 +2174 0.0096785099 0.00090057566 0.0080040108 0.0061357198 0.0091653431 7.7018776e-06 2.4043958e-05 0.0094698878 0 -2213.3373 0.32724941 -2213.3373 1 -2213.3374 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2174 0.0091653431 0.00082343767 0.0080040108 0.0061357198 0.0091653431 7.7018776e-06 2.4043958e-05 0.0094698878 0 -2213.3373 0.32724941 -2213.3373 1 -2213.3374 +2175 0.0091653431 0.00082343767 0.0080040108 0.0061357198 0.0091653431 7.7018776e-06 2.4043958e-05 0.0094698878 0 -2213.3373 0.32724941 -2213.3373 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2050 0.72857068 0.074272127 0.72857068 0.45732495 0.72857068 0 0.033701799 0.40341332 0 -2213.2565 0.5 -2213.2917 1 -2213.2902 +2070 0.72847915 0.074263418 0.72847915 0.45729804 0.72847915 0 0.033699981 0.40341126 0 -2213.2565 0.49999883 -2213.2917 1 -2213.2902 +2090 0.72612067 0.074038878 0.72612067 0.45660481 0.72612067 0 0.033653224 0.40335801 0 -2213.2566 0.49996863 -2213.2918 1 -2213.2902 +2110 0.68283282 0.069865612 0.68283282 0.44391737 0.68283282 0 0.032824869 0.40235927 0 -2213.2579 0.49940049 -2213.2923 1 -2213.2908 +2130 0.32051569 0.035256824 0.32051569 0.31565377 0.32051569 0 0.028391569 0.38484667 0 -2213.2702 0.48888834 -2213.2982 1 -2213.2986 +2150 0.22131595 0.026226205 0.22131595 0.12010068 0.22131595 0 0.0099358999 0.1724469 0 -2213.322 0.23211686 -2213.3259 1 -2213.332 +2170 0.084212802 0.013517873 0.049040973 0.083422698 0.083151436 0.0019039218 0.00088089466 0.10866776 0 -2213.3361 0.41871064 -2213.3342 1 -2213.3351 +2190 0.072606485 0.0067048708 0.072606485 0.046381221 0.055148854 6.7762708e-06 1.7472385e-05 0.025542314 0 -2213.3371 0.39862076 -2213.3371 1 -2213.3372 +2210 0.020773134 0.0017730847 0.020773134 0.015999206 0.020773134 0 4.401073e-05 0.018180537 0 -2213.3373 0.41074447 -2213.3373 1 -2213.3373 +2221 0.0080735511 0.00069076556 0.0080735511 0.0059982769 0.0080735511 0 2.9207112e-05 0.013185344 0 -2213.3373 0.48962968 -2213.3374 1 -2213.3374 +Climbing replica = 1 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2221 0.0080735511 0.00069076556 0.0080735511 0.0059982769 0.0080735511 0 2.9207112e-05 0.013185344 0 -2213.3373 0.48962968 -2213.3374 1 -2213.3374 +2222 0.0080735511 0.00069076556 0.0080735511 0.0059982769 0.0080735511 0 2.9207112e-05 0.013185344 0 -2213.3373 0.48962968 -2213.3374 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2100 0.72857068 0.094187384 0.72857068 0.48172323 0.72857068 0 0.032330729 0.40168628 0 -2213.2565 0.5 -2213.2912 1 -2213.2888 +2120 0.72847915 0.094180609 0.72847915 0.4816962 0.72847915 0 0.03232904 0.40168419 0 -2213.2565 0.49999887 -2213.2912 1 -2213.2888 +2140 0.72612069 0.094005867 0.72612069 0.48099957 0.72612069 0 0.032285623 0.40163041 0 -2213.2566 0.49996965 -2213.2912 1 -2213.2888 +2160 0.6828384 0.090730931 0.6828384 0.46814951 0.6828384 0 0.031519708 0.40062223 0 -2213.2579 0.49941986 -2213.2917 1 -2213.2895 +2180 0.32049086 0.037263135 0.32049086 0.31985787 0.32049086 0 0.027871726 0.383071 0 -2213.2702 0.48919176 -2213.2978 1 -2213.298 +2200 0.21977466 0.025870347 0.21977466 0.12518455 0.21977466 0 0.0096552651 0.17151391 0 -2213.3221 0.23387436 -2213.3259 1 -2213.3318 +2220 0.084308586 0.012467027 0.063495218 0.079393041 0.083238935 0.0017331887 0.00084435838 0.10470367 0 -2213.3362 0.41802572 -2213.3345 1 -2213.3353 +2240 0.10308611 0.0099133266 0.10308611 0.029512189 0.065360497 5.3041766e-05 0.00036480691 0.045522895 0 -2213.3369 0.34429953 -2213.3368 1 -2213.3372 +2260 0.024867206 0.0022340039 0.019354675 0.013544915 0.023303652 8.7015039e-05 0.00021535374 0.037116462 0 -2213.3371 0.38011679 -2213.3371 1 -2213.3373 +2274 0.0099376657 0.001101208 0.0094776741 0.0059152023 0.010492571 8.1231992e-06 3.5439647e-05 0.020893131 0 -2213.3373 0.54438889 -2213.3373 1 -2213.3374 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2274 0.010492571 0.0011279925 0.0094776741 0.0059152023 0.010492571 8.1231992e-06 3.5439647e-05 0.020893131 0 -2213.3373 0.54438889 -2213.3373 1 -2213.3374 +2294 0.010492172 0.0011279161 0.0094769837 0.0059150477 0.010492172 8.1232633e-06 3.5439395e-05 0.020893099 0 -2213.3373 0.54438948 -2213.3373 1 -2213.3374 +2314 0.010481902 0.0011259429 0.0094592171 0.0059110691 0.010481902 8.1246071e-06 3.5432753e-05 0.020892267 0 -2213.3373 0.54440475 -2213.3373 1 -2213.3374 +2334 0.010299141 0.0010895406 0.0091412358 0.0058398031 0.010299141 8.1476196e-06 3.5311044e-05 0.020876614 0 -2213.3373 0.5446921 -2213.3373 1 -2213.3374 +2342 0.0099911459 0.0010211406 0.0085982833 0.0057167095 0.0099911459 8.1812523e-06 3.5083873e-05 0.020845311 0 -2213.3373 0.54526728 -2213.3373 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2050 0.4423428 0.046302957 0.4423428 0.3822397 0.3822397 0.0077510963 0 0.24043172 0 -2213.2798 0.5 -2213.2844 1 -2213.2721 +2070 0.44230833 0.046298584 0.44230833 0.38222593 0.38222593 0.0077513764 0 0.24043013 0 -2213.2798 0.50000076 -2213.2844 1 -2213.2721 +2090 0.44142063 0.04618585 0.44142063 0.38187118 0.38187118 0.0077585746 0 0.24038903 0 -2213.2798 0.50002032 -2213.2844 1 -2213.2721 +2110 0.42529504 0.044097807 0.42529504 0.37542531 0.37542531 0.007884136 0 0.23961871 0 -2213.2804 0.50039182 -2213.2847 1 -2213.2725 +2130 0.31350003 0.030043212 0.29205536 0.31350003 0.31350003 0.0081714397 0 0.22656822 0 -2213.2867 0.50792188 -2213.289 1 -2213.2785 +2150 0.14020813 0.014319081 0.13632192 0.14020813 0.14020813 0.000790534 0 0.092431407 0 -2213.326 0.64122069 -2213.3262 1 -2213.3252 +2170 0.056580356 0.0049042065 0.029775837 0.056580356 0.056580356 0.00076279139 0 0.040987001 0 -2213.337 0.53981154 -2213.3369 1 -2213.3363 +2190 0.063119217 0.0052840233 0.063119217 0.028134614 0.063119217 0 1.8247193e-05 0.011812911 0 -2213.3373 0.33079631 -2213.3374 1 -2213.3373 +2210 0.010100782 0.00084057658 0.009933661 0.010100782 0.010100782 1.9938985e-05 0 0.009344908 0 -2213.3374 0.34183375 -2213.3374 1 -2213.3374 +2211 0.0097612092 0.00079618601 0.0082188526 0.0097612092 0.0097612092 1.9998817e-05 0 0.0092711758 0 -2213.3374 0.34288817 -2213.3374 1 -2213.3374 +Climbing replica = 3 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2211 0.0097612092 0.00079618601 0.0082188526 0.0097612092 0.0097612092 1.9998817e-05 0 0.0092711758 0 -2213.3374 0.34288817 -2213.3374 1 -2213.3374 +2212 0.0097612092 0.00079618601 0.0082188526 0.0097612092 0.0097612092 1.9998817e-05 0 0.0092711758 0 -2213.3374 0.34288817 -2213.3374 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2100 0.50188196 0.08315847 0.4423428 0.50188196 0.4423428 0 0.019971498 0.48126923 0 -2213.2798 0.5 -2213.3114 1 -2213.2998 +2120 0.50182763 0.083149615 0.44230833 0.50182763 0.44230833 0 0.019971816 0.4812672 0 -2213.2798 0.49999951 -2213.3114 1 -2213.2998 +2140 0.50042806 0.082921313 0.44142053 0.50042806 0.44142053 0 0.01997998 0.48121473 0 -2213.2798 0.49998693 -2213.3115 1 -2213.2998 +2160 0.47480163 0.078681239 0.42526038 0.47480163 0.42526038 0 0.020121947 0.48022742 0 -2213.2804 0.49974832 -2213.3118 1 -2213.3005 +2180 0.29074203 0.054841764 0.29074203 0.25471005 0.29074203 0 0.020222394 0.46228854 0 -2213.2869 0.49495356 -2213.3151 1 -2213.3071 +2200 0.16905455 0.027730715 0.1386397 0.16905455 0.1386397 0 0.004589539 0.22213483 0 -2213.3261 0.39657894 -2213.3317 1 -2213.3307 +2220 0.045818406 0.0091759593 0.035801238 0.045818406 0.045818406 0.00023576264 0 0.039554059 0 -2213.3371 0.55940653 -2213.3371 1 -2213.3369 +2240 0.029705427 0.0044077905 0.026196057 0.029705427 0.029705427 3.7886066e-06 0 0.012138393 0 -2213.3373 0.52778139 -2213.3374 1 -2213.3373 +2259 0.0069626892 0.00069980413 0.0069626892 0.0049948734 0.0069626892 0 6.7968717e-06 0.0082046029 0 -2213.3374 0.50719938 -2213.3374 1 -2213.3374 +Climbing replica = 1 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2259 0.0069626892 0.00069980413 0.0069626892 0.0049948734 0.0069626892 0 6.7968717e-06 0.0082046029 0 -2213.3374 0.50719938 -2213.3374 1 -2213.3374 +2260 0.0069626892 0.00069980413 0.0069626892 0.0049948734 0.0069626892 0 6.7968717e-06 0.0082046029 0 -2213.3374 0.50719938 -2213.3374 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2150 0.53945456 0.06217447 0.4423428 0.53945456 0.4423428 0 0.019764429 0.47763316 0 -2213.2798 0.5 -2213.3114 1 -2213.2996 +2170 0.53938182 0.062171399 0.44230833 0.53938182 0.44230833 0 0.019764968 0.47763111 0 -2213.2798 0.49999951 -2213.3114 1 -2213.2996 +2190 0.53750819 0.062092192 0.44142049 0.53750819 0.44142049 0 0.019778804 0.47757801 0 -2213.2798 0.49998686 -2213.3115 1 -2213.2996 +2210 0.50335061 0.060617042 0.42524525 0.50335061 0.42524525 0 0.020016106 0.47657827 0 -2213.2804 0.49974655 -2213.3118 1 -2213.3004 +2230 0.29039955 0.039172105 0.29039955 0.27044499 0.29039955 0 0.020147474 0.45822163 0 -2213.287 0.49480401 -2213.3152 1 -2213.3071 +2250 0.14370337 0.015962264 0.14370337 0.13586754 0.14370337 0 0.0062007826 0.21778172 0 -2213.3259 0.38736745 -2213.3318 1 -2213.3321 +2270 0.057367241 0.0074299581 0.054085798 0.057367241 0.057367241 8.8177603e-05 0 0.078115162 0 -2213.3362 0.34015287 -2213.3364 1 -2213.3361 +2290 0.16363336 0.014578918 0.04875278 0.16363336 0.16363336 0.00029828377 0 0.026140679 0 -2213.3372 0.64595482 -2213.3372 1 -2213.3369 +2310 0.024388912 0.0020771202 0.010411775 0.024388912 0.010411775 0 1.9171734e-05 0.017406545 0 -2213.3373 0.5796226 -2213.3374 1 -2213.3373 +2317 0.0092572897 0.00080843353 0.0073150433 0.0092572897 0.0073150433 0 1.8100907e-05 0.013532656 0 -2213.3374 0.47444611 -2213.3374 1 -2213.3374 +Climbing replica = 1 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2317 0.0092572897 0.00080843353 0.0073150433 0.0092572897 0.0073150433 0 1.8100907e-05 0.013532656 0 -2213.3374 0.47444611 -2213.3374 1 -2213.3374 +2318 0.0092572897 0.00080843353 0.0073150433 0.0092572897 0.0073150433 0 1.8100907e-05 0.013532656 0 -2213.3374 0.47444611 -2213.3374 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2100 0.3822397 0.037845114 0.3822397 0.37178689 0.3822397 0 0.01990793 0.24092317 0 -2213.2721 0.5 -2213.2911 1 -2213.292 +2120 0.38222593 0.037843107 0.38222593 0.37176468 0.38222593 0 0.019907886 0.24092146 0 -2213.2721 0.49999806 -2213.2911 1 -2213.292 +2140 0.38187119 0.037791372 0.38187119 0.37119285 0.38187119 0 0.019906727 0.2408773 0 -2213.2721 0.49994803 -2213.2912 1 -2213.292 +2160 0.37542887 0.036832998 0.37542887 0.36089975 0.37542887 0 0.019881887 0.24004844 0 -2213.2725 0.49900255 -2213.2914 1 -2213.2924 +2180 0.31378783 0.028117293 0.31378783 0.28151464 0.31378783 0 0.018949937 0.22577596 0 -2213.2785 0.48088063 -2213.2948 1 -2213.2974 +2200 0.15144337 0.014060196 0.13910665 0.13669653 0.14134169 0.00049602822 0.0038358281 0.11389653 0 -2213.3254 0.24863946 -2213.3249 1 -2213.3287 +2220 0.05733852 0.0049105666 0.05733852 0.024741865 0.05733852 0 0.00096089629 0.054831598 0 -2213.3362 0.74835775 -2213.337 1 -2213.3372 +2240 0.043402202 0.0036490715 0.022324118 0.043402202 0.035135603 0.00012211157 0.00012163042 0.028043597 0 -2213.3373 0.55267616 -2213.3372 1 -2213.3373 +2260 0.024571483 0.0019028221 0.010322161 0.024571483 0.018268629 4.120107e-05 3.8708095e-05 0.016508173 0 -2213.3374 0.54285531 -2213.3373 1 -2213.3374 +2267 0.0091136092 0.00073687663 0.0060523802 0.0074964047 0.0093434577 1.5808326e-05 1.9929467e-05 0.011309983 0 -2213.3374 0.52852686 -2213.3374 1 -2213.3374 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2267 0.0093434577 0.00080374718 0.0060523802 0.0074964047 0.0093434577 1.5808326e-05 1.9929467e-05 0.011309983 0 -2213.3374 0.52852686 -2213.3374 1 -2213.3374 +2268 0.0093434577 0.00080374718 0.0060523802 0.0074964047 0.0093434577 1.5808326e-05 1.9929467e-05 0.011309983 0 -2213.3374 0.52852686 -2213.3374 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2150 0.3822397 0.034645496 0.3822397 0.29598431 0.3822397 0 0.017663023 0.65153316 0 -2213.2721 0.5 -2213.3151 1 -2213.2897 +2170 0.38222593 0.034642137 0.38222593 0.29597397 0.38222593 0 0.017662693 0.65153079 0 -2213.2721 0.49999976 -2213.3151 1 -2213.2897 +2190 0.3818712 0.034555568 0.3818712 0.2957076 0.3818712 0 0.017654168 0.6514696 0 -2213.2721 0.4999937 -2213.3151 1 -2213.2897 +2210 0.37543242 0.033446634 0.37543242 0.29088059 0.37543242 0 0.017495855 0.65031834 0 -2213.2725 0.49987959 -2213.3152 1 -2213.29 +2230 0.31397668 0.027046052 0.31397668 0.24579692 0.31397668 0 0.015135755 0.629711 0 -2213.2785 0.49785123 -2213.3173 1 -2213.2936 +2250 0.13996565 0.014223788 0.13996565 0.11970002 0.13996565 0 0.002143927 0.30701774 0 -2213.3251 0.46998297 -2213.3332 1 -2213.3272 +2270 0.059444138 0.0053710482 0.059444138 0.05832678 0.059444138 0 0.00024165065 0.030364587 0 -2213.337 0.3189246 -2213.3372 1 -2213.3372 +2290 0.028180174 0.0023156444 0.028180174 0.022546705 0.028180174 0 0.00013677793 0.024369141 0 -2213.3372 0.30898021 -2213.3373 1 -2213.3373 +2307 0.0053999978 0.00045220684 0.0045992035 0.0053999978 0.0053999978 3.930154e-07 0 0.0063453156 0 -2213.3374 0.41615083 -2213.3374 1 -2213.3374 +Climbing replica = 3 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2307 0.0053999978 0.00045220684 0.0045992035 0.0053999978 0.0053999978 3.930154e-07 0 0.0063453156 0 -2213.3374 0.41615083 -2213.3374 1 -2213.3374 +2308 0.0053999978 0.00045220684 0.0045992035 0.0053999978 0.0053999978 3.930154e-07 0 0.0063453156 0 -2213.3374 0.41615083 -2213.3374 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2200 0.51360819 0.12273649 0.3822397 0.51360819 0.3822397 0 0.0056627718 0.67569394 0 -2213.2721 0.5 -2213.3127 1 -2213.2777 +2220 0.51355469 0.12272615 0.38222593 0.51355469 0.38222593 0 0.005663437 0.67569142 0 -2213.2721 0.49999993 -2213.3127 1 -2213.2777 +2240 0.51217648 0.1224596 0.38187116 0.51217648 0.38187116 0 0.0056805356 0.67562619 0 -2213.2721 0.49999812 -2213.3127 1 -2213.2778 +2260 0.48699302 0.11751358 0.37541669 0.48699302 0.37541669 0 0.0059806787 0.67439727 0 -2213.2725 0.49996334 -2213.3129 1 -2213.2785 +2280 0.31278304 0.050863653 0.31278304 0.28018849 0.31278304 0 0.0069712538 0.65181323 0 -2213.2787 0.49918946 -2213.3159 1 -2213.2856 +2300 0.17273657 0.029561606 0.14058762 0.17273657 0.14058762 0 0.00012335448 0.31614103 0 -2213.3252 0.48903531 -2213.3329 1 -2213.3253 +2320 0.05650307 0.0063197759 0.05650307 0.034362143 0.05650307 0 0.00080770806 0.054337488 0 -2213.3363 0.48445904 -2213.337 1 -2213.3371 +2340 0.099184759 0.0077358145 0.053788819 0.099184759 0.099184759 7.5946435e-05 0 0.016812355 0 -2213.3373 0.37795722 -2213.3373 1 -2213.3372 +2357 0.0096437352 0.00083629509 0.0093163904 0.0096437352 0.0093163904 0 1.1325882e-05 0.013436969 0 -2213.3374 0.37443886 -2213.3374 1 -2213.3374 +Climbing replica = 1 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2357 0.0096437352 0.00083629509 0.0093163904 0.0096437352 0.0093163904 0 1.1325882e-05 0.013436969 0 -2213.3374 0.37443886 -2213.3374 1 -2213.3374 +2358 0.0096437352 0.00083629509 0.0093163904 0.0096437352 0.0093163904 0 1.1325882e-05 0.013436969 0 -2213.3374 0.37443886 -2213.3374 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2150 0.78962746 0.12395066 0.37178689 0.78962746 0.78962746 0.085229322 0 0.37831167 0 -2213.292 0.5 -2213.2676 1 -2213.2067 +2170 0.78957553 0.1239414 0.37176468 0.78957553 0.78957553 0.085226579 0 0.37830949 0 -2213.292 0.50000337 -2213.2676 1 -2213.2067 +2190 0.78823657 0.12370255 0.37119282 0.78823657 0.78823657 0.085155899 0 0.37825324 0 -2213.292 0.50009021 -2213.2676 1 -2213.2068 +2210 0.76340062 0.11925227 0.36088964 0.76340062 0.76340062 0.083856574 0 0.37720091 0 -2213.2924 0.50172541 -2213.2681 1 -2213.2085 +2230 0.44233413 0.053116412 0.28075961 0.44233413 0.44233413 0.068737969 0 0.35978067 0 -2213.2976 0.53161401 -2213.2737 1 -2213.2288 +2250 0.25513003 0.025810227 0.13633991 0.24136332 0.20851308 0.019258962 0.0026179967 0.21737971 0 -2213.3288 0.83822269 -2213.3095 1 -2213.3121 +2270 0.079081747 0.0069464761 0.046190146 0.039895513 0.098021304 0.0024252409 0.0021463221 0.14131744 0 -2213.3372 0.42842957 -2213.3347 1 -2213.3369 +2290 0.028706713 0.0029624158 0.025520596 0.018664458 0.038661274 0.00074066219 0.00064956933 0.10012088 0 -2213.3374 0.45448521 -2213.3366 1 -2213.3373 +2310 0.018077611 0.0013889257 0.018077611 0.0083556289 0.02439076 0.00037020667 0.00034943217 0.071792865 0 -2213.3374 0.46580611 -2213.337 1 -2213.3374 +2330 0.010838015 0.0010012787 0.0062429464 0.0046917659 0.018145204 0.00021640007 0.00020974708 0.05326787 0 -2213.3374 0.47376926 -2213.3372 1 -2213.3374 +2334 0.0099692898 0.00090270328 0.0030947275 0.0041705084 0.017747532 0.00021449842 0.00020771867 0.052982838 0 -2213.3374 0.47388071 -2213.3372 1 -2213.3374 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2334 0.017747532 0.0016625959 0.0030947275 0.0041705084 0.017747532 0.00021449842 0.00020771867 0.052982838 0 -2213.3374 0.47388071 -2213.3372 1 -2213.3374 +2354 0.017747528 0.0016625851 0.0030942971 0.0041704013 0.017747528 0.00021449922 0.00020771952 0.052982912 0 -2213.3374 0.4738808 -2213.3372 1 -2213.3374 +2374 0.017747426 0.0016623052 0.0030832184 0.004167641 0.017747426 0.00021451981 0.00020774124 0.052984821 0 -2213.3374 0.47388297 -2213.3372 1 -2213.3374 +2394 0.017746829 0.0016571098 0.0028832478 0.0041173256 0.017746829 0.00021490781 0.00020815162 0.053020854 0 -2213.3374 0.47392395 -2213.3372 1 -2213.3374 +2414 0.017957295 0.0015904643 0.0016726888 0.0035946571 0.017957295 0.00022218949 0.00021595157 0.053697446 0 -2213.3374 0.47469225 -2213.3372 1 -2213.3374 +2434 0.026293421 0.0023352017 0.0008061616 0.0017508195 0.026293421 0.00046161181 0.00046023941 0.072779214 0 -2213.3374 0.48960251 -2213.3369 1 -2213.3374 +2454 0.064540137 0.0060942005 0.00088408574 0.00046277174 0.064540137 0.00094410574 0.00094410489 0.096519297 0 -2213.3374 0.50032234 -2213.3364 1 -2213.3374 +2474 0.03978549 0.0035134528 0.00025146011 0.00013135123 0.03978549 0.00068544401 0.00068544151 0.08331757 0 -2213.3374 0.50030973 -2213.3367 1 -2213.3374 +2494 0.058748504 0.005348598 9.4891022e-05 5.5045339e-05 0.058748504 0.00087249373 0.00087249318 0.09670717 0 -2213.3374 0.50013553 -2213.3365 1 -2213.3374 +2514 0.099577261 0.0077997889 0.00010527761 3.3472494e-05 0.099577261 0.0016447087 0.0016447087 0.13785278 0 -2213.3374 0.50005689 -2213.3357 1 -2213.3374 +2534 0.05955288 0.0068867518 1.3484157e-05 1.4306814e-05 0.05955288 0.0020618166 0.0020618165 0.1597325 0 -2213.3374 0.5000407 -2213.3353 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2200 0.47391039 0.055621178 0.37178689 0.47391039 0.47391039 0.0084818007 0 0.66447563 0 -2213.292 0.5 -2213.3246 1 -2213.2835 +2220 0.47386186 0.055616241 0.37176468 0.47386186 0.47386186 0.0084813126 0 0.66447312 0 -2213.292 0.50000011 -2213.3246 1 -2213.2835 +2240 0.47261235 0.055488971 0.37119278 0.47261235 0.47261235 0.0084687596 0 0.66440839 0 -2213.292 0.50000292 -2213.3246 1 -2213.2835 +2260 0.44997161 0.053128528 0.36087681 0.44997161 0.44997161 0.0082466662 0 0.66318847 0 -2213.2924 0.50005563 -2213.3248 1 -2213.2841 +2280 0.28957453 0.040228245 0.2806764 0.28957453 0.28957453 0.0069485709 0 0.64076947 0 -2213.2976 0.50098384 -2213.327 1 -2213.2906 +2300 0.15581001 0.012391336 0.13547735 0.15581001 0.15581001 0.0016164976 0 0.30824409 0 -2213.3289 0.52356853 -2213.3353 1 -2213.3272 +2320 0.041886815 0.0081395097 0.035969496 0.041886815 0.041886815 0.00015609493 0 0.040287575 0 -2213.3371 0.49687494 -2213.3372 1 -2213.3369 +2340 0.031928198 0.0026418257 0.023018038 0.031928198 0.031928198 0.00010613152 0 0.027584064 0 -2213.3373 0.54118379 -2213.3373 1 -2213.3372 +2360 0.024092498 0.0017880911 0.016394773 0.024092498 0.024092498 5.6983122e-05 0 0.019664587 0 -2213.3374 0.57518764 -2213.3374 1 -2213.3373 +2363 0.0097261407 0.00082791909 0.0066087518 0.0097261407 0.0097261407 2.9674672e-05 0 0.015204894 0 -2213.3374 0.60327992 -2213.3374 1 -2213.3373 +Climbing replica = 3 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2363 0.0097261407 0.00082791909 0.0066087518 0.0097261407 0.0097261407 2.9674672e-05 0 0.015204894 0 -2213.3374 0.60327992 -2213.3374 1 -2213.3373 +2364 0.0097261407 0.00082791909 0.0066087518 0.0097261407 0.0097261407 2.9674672e-05 0 0.015204894 0 -2213.3374 0.60327992 -2213.3374 1 -2213.3373 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2250 0.81346222 0.10400896 0.37178689 0.81346222 0.81346222 0.010822017 0 0.63080261 0 -2213.292 0.5 -2213.3232 1 -2213.2812 +2270 0.81335215 0.1039974 0.37176468 0.81335215 0.81335215 0.010819058 0 0.63079999 0 -2213.292 0.50000015 -2213.3232 1 -2213.2812 +2290 0.81051596 0.1036995 0.37119273 0.81051596 0.81051596 0.010742938 0 0.6307323 0 -2213.292 0.50000412 -2213.3232 1 -2213.2813 +2310 0.75843841 0.098160094 0.36085576 0.75843841 0.75843841 0.0093856121 0 0.62945765 0 -2213.2924 0.50007675 -2213.3237 1 -2213.283 +2330 0.321806 0.041225976 0.27924772 0.321806 0.321806 0.00059866059 0 0.60560081 0 -2213.2978 0.50088418 -2213.3279 1 -2213.2973 +2350 0.2213025 0.027194107 0.12965823 0.2213025 0.2213025 0.00053206977 0 0.2995032 0 -2213.3285 0.50556872 -2213.3353 1 -2213.3279 +2370 0.077951006 0.0066442505 0.077951006 0.066674291 0.077951006 0 0.00052231029 0.11125176 0 -2213.3354 0.52064307 -2213.3369 1 -2213.3359 +2390 0.050970711 0.0040664646 0.028722475 0.050970711 0.050970711 3.1648991e-05 0 0.066414891 0 -2213.337 0.48702886 -2213.3373 1 -2213.3369 +2410 0.020873483 0.0019027201 0.018603298 0.020873483 0.020873483 4.7149524e-07 0 0.05474334 0 -2213.3371 0.49295476 -2213.3373 1 -2213.3371 +2430 0.0094587457 0.00091400192 0.0056433286 0.0094587457 0.0094587457 1.5298565e-06 0 0.0094192758 0 -2213.3374 0.54726609 -2213.3374 1 -2213.3374 +Climbing replica = 3 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2430 0.0094587457 0.00091400192 0.0056433286 0.0094587457 0.0094587457 1.5298565e-06 0 0.0094192758 0 -2213.3374 0.54726609 -2213.3374 1 -2213.3374 +2431 0.0094587457 0.00091400192 0.0056433286 0.0094587457 0.0094587457 1.5298565e-06 0 0.0094192758 0 -2213.3374 0.54726609 -2213.3374 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2200 0.78962746 0.12395066 0.78962746 0.43422802 0.78962746 0 0.075639392 0.39393974 0 -2213.2067 0.5 -2213.2622 1 -2213.2824 +2220 0.78957553 0.1239414 0.78957553 0.43420434 0.78957553 0 0.075636934 0.39393771 0 -2213.2067 0.49999725 -2213.2622 1 -2213.2824 +2240 0.78823658 0.12370255 0.78823658 0.43359398 0.78823658 0 0.075573589 0.39388551 0 -2213.2068 0.49992617 -2213.2622 1 -2213.2824 +2260 0.76340372 0.11925283 0.76340372 0.42232943 0.76340372 0 0.074410562 0.39290939 0 -2213.2085 0.49858858 -2213.2628 1 -2213.2829 +2280 0.44237161 0.053128906 0.44237161 0.28766638 0.44237161 0 0.0608943 0.37685462 0 -2213.2288 0.47432238 -2213.2699 1 -2213.2897 +2300 0.24365949 0.024468307 0.23694259 0.13725404 0.23694259 0 0.015102604 0.1858034 0 -2213.3123 0.080423234 -2213.3136 1 -2213.3274 +2320 0.064139974 0.0067235245 0.053830986 0.047784578 0.076497492 0.001608774 0.0015388666 0.12240677 0 -2213.3369 0.60608073 -2213.3353 1 -2213.3368 +2340 0.067651447 0.0063090236 0.067651447 0.044173383 0.058805473 0.00023472299 0.0003013084 0.060390422 0 -2213.3373 0.53647518 -2213.337 1 -2213.3373 +2360 0.018145413 0.0018003559 0.012659288 0.01030083 0.022601884 0.0002198987 0.00023058496 0.055828241 0 -2213.3374 0.5373076 -2213.3371 1 -2213.3374 +2378 0.0094302506 0.00085679563 0.0075466554 0.0058671346 0.016114663 0.00014948368 0.00015403696 0.045861838 0 -2213.3374 0.53421893 -2213.3372 1 -2213.3374 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2378 0.016114663 0.0014606161 0.0075466554 0.0058671346 0.016114663 0.00014948368 0.00015403696 0.045861838 0 -2213.3374 0.53421893 -2213.3372 1 -2213.3374 +2398 0.016114296 0.0014605293 0.0075455322 0.0058662094 0.016114296 0.00014948459 0.00015403774 0.04586193 0 -2213.3374 0.53421878 -2213.3372 1 -2213.3374 +2418 0.016104862 0.0014582929 0.0075166041 0.0058423785 0.016104862 0.0001495077 0.00015405757 0.045864298 0 -2213.3374 0.53421486 -2213.3372 1 -2213.3374 +2438 0.015941435 0.0014169543 0.0069899172 0.0054078942 0.015941435 0.00014994414 0.00015443533 0.045909149 0 -2213.3374 0.53414068 -2213.3372 1 -2213.3374 +2458 0.015521167 0.0011313082 0.0035031443 0.002506129 0.015521167 0.00015811446 0.00016210004 0.046778196 0 -2213.3374 0.53272715 -2213.3372 1 -2213.3374 +2478 0.025079867 0.0021932231 0.002161741 0.0015007594 0.025079867 0.00039954156 0.00040050858 0.068352491 0 -2213.3374 0.51152869 -2213.337 1 -2213.3374 +2498 0.079639655 0.0071679371 0.012494635 0.0099023173 0.079639655 0.00061118067 0.00061205175 0.077030408 0 -2213.3374 0.50098835 -2213.3368 1 -2213.3374 +2518 0.029920187 0.0025754044 0.0010030105 0.0009875473 0.029920187 0.00025443774 0.00025444117 0.052380892 0 -2213.3374 0.50115741 -2213.3371 1 -2213.3374 +2538 0.028180845 0.0022608822 0.00097388371 0.00094074361 0.028180845 0.00032764841 0.00032765114 0.060545765 0 -2213.3374 0.50075257 -2213.3371 1 -2213.3374 +2558 0.025878014 0.0023979672 6.763947e-05 6.7951392e-05 0.025878014 0.00039795117 0.00039795228 0.067421656 0 -2213.3374 0.50054703 -2213.337 1 -2213.3374 +2578 0.073107304 0.0045565276 0.00017034329 0.00025289188 0.073107304 0.0014402407 0.0014402404 0.12879888 0 -2213.3374 0.50008744 -2213.3359 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2250 0.78962746 0.12395066 0.78962746 0.6637059 0.78962746 0 0.063654154 1.0138329 0 -2213.2067 0.5 -2213.3227 1 -2213.2704 +2270 0.78957553 0.1239414 0.78957553 0.66360562 0.78957553 0 0.063653119 1.0138292 0 -2213.2067 0.49999965 -2213.3227 1 -2213.2704 +2290 0.78823643 0.12370252 0.78823643 0.66102242 0.78823643 0 0.063626349 1.0137323 0 -2213.2068 0.49999062 -2213.3228 1 -2213.2705 +2310 0.76334434 0.11924214 0.76334434 0.61388164 0.76334434 0 0.063095074 1.0119069 0 -2213.2085 0.49982004 -2213.3233 1 -2213.2716 +2330 0.43495336 0.051056717 0.43495336 0.30611536 0.43495336 0 0.051246042 0.97752663 0 -2213.2294 0.4965911 -2213.3285 1 -2213.2806 +2350 0.24819679 0.027561888 0.24819679 0.21041097 0.24819679 0 0.013135161 0.4803314 0 -2213.311 0.4451502 -2213.3343 1 -2213.3242 +2370 0.051154252 0.0065615019 0.051154252 0.038151636 0.051154252 0 0.00015336151 0.065714527 0 -2213.3367 0.45466598 -2213.3372 1 -2213.3369 +2390 0.022089499 0.0021946409 0.022089499 0.014917107 0.022089499 0 6.5121312e-05 0.038572279 0 -2213.3372 0.46549873 -2213.3373 1 -2213.3373 +2410 0.017040466 0.0015028378 0.011429979 0.017040466 0.011429979 0 3.4517298e-05 0.030596285 0 -2213.3373 0.46676606 -2213.3374 1 -2213.3373 +2414 0.009697748 0.00097978814 0.0092900521 0.009697748 0.0092900521 0 2.4240068e-05 0.024655557 0 -2213.3373 0.46875409 -2213.3374 1 -2213.3374 +Climbing replica = 1 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2414 0.009697748 0.00097978814 0.0092900521 0.009697748 0.0092900521 0 2.4240068e-05 0.024655557 0 -2213.3373 0.46875409 -2213.3374 1 -2213.3374 +2415 0.009697748 0.00097978814 0.0092900521 0.009697748 0.0092900521 0 2.4240068e-05 0.024655557 0 -2213.3373 0.46875409 -2213.3374 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2300 0.78962746 0.12395066 0.78962746 0.43811236 0.78962746 0 0.082102504 0.849176 0 -2213.2067 0.5 -2213.3112 1 -2213.2888 +2320 0.78957553 0.1239414 0.78957553 0.43808833 0.78957553 0 0.082100065 0.84917263 0 -2213.2067 0.49999936 -2213.3112 1 -2213.2888 +2340 0.78823657 0.12370255 0.78823657 0.43746966 0.78823657 0 0.082037212 0.84908558 0 -2213.2068 0.49998276 -2213.3112 1 -2213.2889 +2360 0.76339958 0.11925208 0.76339958 0.42628966 0.76339958 0 0.080883167 0.84744811 0 -2213.2085 0.49967043 -2213.3116 1 -2213.2894 +2380 0.44219023 0.053077087 0.44219023 0.33161227 0.44219023 0 0.06791302 0.81783637 0 -2213.2288 0.49400822 -2213.317 1 -2213.2968 +2400 0.22659933 0.021807944 0.22659933 0.12774467 0.22659933 0 0.018797375 0.37777018 0 -2213.3137 0.37542003 -2213.331 1 -2213.3325 +2420 0.088345806 0.0089574468 0.044174093 0.088345806 0.088345806 0.0014746919 0 0.08170997 0 -2213.3367 0.64423758 -2213.3365 1 -2213.3352 +2440 0.094309805 0.0082089239 0.036660663 0.094309805 0.094309805 0.00010821228 0 0.032846181 0 -2213.3372 0.68557188 -2213.3373 1 -2213.3371 +2460 0.016699725 0.0017979315 0.011219816 0.016699725 0.011219816 0 2.2938477e-05 0.024362308 0 -2213.3373 0.64685486 -2213.3374 1 -2213.3373 +2478 0.0097032766 0.00098739278 0.0096135278 0.0097032766 0.0096135278 0 2.5550172e-05 0.021441826 0 -2213.3373 0.62776581 -2213.3374 1 -2213.3374 +Climbing replica = 1 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2478 0.0097032766 0.00098739278 0.0096135278 0.0097032766 0.0096135278 0 2.5550172e-05 0.021441826 0 -2213.3373 0.62776581 -2213.3374 1 -2213.3374 +2479 0.0097032766 0.00098739278 0.0096135278 0.0097032766 0.0096135278 0 2.5550172e-05 0.021441826 0 -2213.3373 0.62776581 -2213.3374 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2250 0.55887817 0.074332524 0.43422802 0.55887817 0.43422802 0 0.011949557 0.26741764 0 -2213.2824 0.5 -2213.2972 1 -2213.2943 +2270 0.5588213 0.07432641 0.43420434 0.5588213 0.43420434 0 0.011950257 0.26741614 0 -2213.2824 0.49999906 -2213.2972 1 -2213.2943 +2290 0.5573562 0.074168724 0.43359394 0.5573562 0.43359394 0 0.011968248 0.26737758 0 -2213.2824 0.49997468 -2213.2972 1 -2213.2944 +2310 0.53055247 0.07122038 0.42231723 0.53055247 0.42231723 0 0.01228605 0.26665644 0 -2213.2829 0.49951009 -2213.2976 1 -2213.2952 +2330 0.28674942 0.030140928 0.28674942 0.28346897 0.28674942 0 0.013941269 0.25471289 0 -2213.2898 0.48955965 -2213.3028 1 -2213.3037 +2350 0.15891005 0.016833842 0.13408595 0.15891005 0.13408595 0 0.0041705249 0.11664385 0 -2213.3275 0.23519665 -2213.3292 1 -2213.3317 +2370 0.20997955 0.021092139 0.11964512 0.20997955 0.20997955 0.0005184049 0 0.047354923 0 -2213.3369 0.44109976 -2213.3367 1 -2213.3364 +2390 0.054432329 0.0041383748 0.015713986 0.054432329 0.030892366 0.00013022432 9.6933955e-05 0.036472527 0 -2213.3373 0.41452648 -2213.3372 1 -2213.3373 +2410 0.014014517 0.0021649706 0.0084691631 0.014014517 0.012339256 5.4266356e-05 5.9159266e-05 0.024332718 0 -2213.3374 0.40519006 -2213.3373 1 -2213.3374 +2415 0.0098373708 0.00084201009 0.0052466222 0.0098373708 0.0094788913 3.9223884e-05 4.3684115e-05 0.020606377 0 -2213.3374 0.40351326 -2213.3373 1 -2213.3374 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2415 0.0098373708 0.00088240809 0.0052466222 0.0098373708 0.0094788913 3.9223884e-05 4.3684115e-05 0.020606377 0 -2213.3374 0.40351326 -2213.3373 1 -2213.3374 +2416 0.0098373708 0.00088240809 0.0052466222 0.0098373708 0.0094788913 3.9223884e-05 4.3684115e-05 0.020606377 0 -2213.3374 0.40351326 -2213.3373 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2300 0.67471856 0.070624707 0.43422802 0.67471856 0.67471856 0.029405052 0 0.84966907 0 -2213.2824 0.5 -2213.3262 1 -2213.253 +2320 0.6746394 0.070614231 0.43420434 0.6746394 0.6746394 0.029403545 0 0.84966595 0 -2213.2824 0.50000023 -2213.3262 1 -2213.253 +2340 0.6725998 0.070344187 0.43359391 0.6725998 0.6725998 0.029364774 0 0.84958562 0 -2213.2824 0.50000617 -2213.3262 1 -2213.253 +2360 0.63518756 0.065338387 0.42230391 0.63518756 0.63518756 0.02867595 0 0.8480707 0 -2213.2829 0.5001178 -2213.3266 1 -2213.2542 +2380 0.31855342 0.02808102 0.28488769 0.31855342 0.31855342 0.024435151 0 0.81941666 0 -2213.2899 0.50216372 -2213.3296 1 -2213.2655 +2400 0.20523198 0.023190295 0.14104872 0.20523198 0.20523198 0.006518308 0 0.4042166 0 -2213.3268 0.53874056 -2213.3356 1 -2213.3203 +2420 0.049484151 0.0047634945 0.049484151 0.048305152 0.049484151 0 0.00016991493 0.071786032 0 -2213.3365 0.46938895 -2213.3371 1 -2213.3367 +2440 0.040569738 0.0036783968 0.03541298 0.040569738 0.03541298 0 2.8192415e-05 0.060582018 0 -2213.3368 0.47038345 -2213.3372 1 -2213.3369 +2460 0.010819458 0.00094376952 0.006902325 0.010819458 0.010819458 3.1897365e-05 0 0.019349149 0 -2213.3374 0.54110085 -2213.3374 1 -2213.3373 +2463 0.0097941325 0.00084346302 0.0066061338 0.0097941325 0.0097941325 3.1167147e-05 0 0.019196199 0 -2213.3374 0.54122398 -2213.3374 1 -2213.3373 +Climbing replica = 3 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2463 0.0097941325 0.00084346302 0.0066061338 0.0097941325 0.0097941325 3.1167147e-05 0 0.019196199 0 -2213.3374 0.54122398 -2213.3374 1 -2213.3373 +2464 0.0097941325 0.00084346302 0.0066061338 0.0097941325 0.0097941325 3.1167147e-05 0 0.019196199 0 -2213.3374 0.54122398 -2213.3374 1 -2213.3373 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2350 0.66139058 0.16265726 0.43422802 0.66139058 0.66139058 0.069513859 0 0.95329014 0 -2213.2824 0.5 -2213.3217 1 -2213.2129 +2370 0.66134537 0.16264261 0.43420434 0.66134537 0.66134537 0.069512452 0 0.95328663 0 -2213.2824 0.50000043 -2213.3217 1 -2213.2129 +2390 0.66018054 0.16226481 0.43359397 0.66018054 0.66018054 0.069476212 0 0.95319598 0 -2213.2824 0.50001159 -2213.3217 1 -2213.2129 +2410 0.63877398 0.15521175 0.42232624 0.63877398 0.63877398 0.068812604 0 0.95148898 0 -2213.2829 0.50022176 -2213.322 1 -2213.2141 +2430 0.40940169 0.052940411 0.28758999 0.40940169 0.40940169 0.061036515 0 0.9201934 0 -2213.2897 0.50409753 -2213.3251 1 -2213.2287 +2450 0.21462492 0.021470923 0.13475363 0.21462492 0.21462492 0.013705855 0 0.44063599 0 -2213.3273 0.5745801 -2213.3339 1 -2213.3136 +2470 0.041104812 0.0043471529 0.041104812 0.038845583 0.041104812 0 2.6100965e-05 0.068448137 0 -2213.3367 0.56476103 -2213.3371 1 -2213.3368 +2490 0.030887735 0.0030218893 0.015875726 0.030887735 0.030887735 7.5984151e-05 0 0.039364161 0 -2213.3373 0.53683881 -2213.3373 1 -2213.3372 +2510 0.014895048 0.0013436607 0.010160355 0.014895048 0.014895048 5.4125863e-05 0 0.031547373 0 -2213.3373 0.53753162 -2213.3374 1 -2213.3373 +2521 0.0061838952 0.00061031698 0.0039308378 0.0061838952 0.0061838952 9.347591e-07 0 0.0075172138 0 -2213.3374 0.51612523 -2213.3374 1 -2213.3374 +Climbing replica = 3 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2521 0.0061838952 0.00061031698 0.0039308378 0.0061838952 0.0061838952 9.347591e-07 0 0.0075172138 0 -2213.3374 0.51612523 -2213.3374 1 -2213.3374 +2522 0.0061838952 0.00061031698 0.0039308378 0.0061838952 0.0061838952 9.347591e-07 0 0.0075172138 0 -2213.3374 0.51612523 -2213.3374 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2300 0.57306287 0.074332524 0.55887817 0.57306287 0.55887817 0 0.026682519 0.22258501 0 -2213.2943 0.5 -2213.317 1 -2213.321 +2320 0.57297218 0.07432641 0.5588213 0.57297218 0.5588213 0 0.026682609 0.22258312 0 -2213.2943 0.49999696 -2213.317 1 -2213.321 +2340 0.57063526 0.074168701 0.55735599 0.57063526 0.55735599 0 0.026684891 0.22253434 0 -2213.2944 0.49991838 -2213.317 1 -2213.3211 +2360 0.53047563 0.071211729 0.53047563 0.52770906 0.53047563 0 0.026707658 0.22162444 0 -2213.2952 0.49842407 -2213.3174 1 -2213.3219 +2380 0.27927545 0.028269904 0.27927545 0.19595058 0.27927545 0 0.023752975 0.20670815 0 -2213.3041 0.46652796 -2213.3207 1 -2213.3278 +2400 0.15557357 0.017378757 0.15557357 0.12003994 0.12692201 0.00042898851 0.0044678812 0.11854953 0 -2213.3309 0.22707455 -2213.3305 1 -2213.3349 +2420 0.065774797 0.008792684 0.065774797 0.04191511 0.067253964 0.00040042829 0.0015935549 0.11382311 0 -2213.3357 0.50734573 -2213.3353 1 -2213.3369 +2440 0.054029169 0.0038735627 0.039569946 0.054029169 0.043216704 0.00039248513 0.00049716625 0.055408898 0 -2213.3372 0.43876655 -2213.3368 1 -2213.3373 +2460 0.023825877 0.0018980326 0.017765548 0.022961785 0.023117616 0.00014663103 0.00021236237 0.03427242 0 -2213.3373 0.41431184 -2213.3371 1 -2213.3373 +2480 0.024510706 0.0014667795 0.015625043 0.024510706 0.013893941 1.5708703e-05 3.6136569e-05 0.01471542 0 -2213.3373 0.40725943 -2213.3373 1 -2213.3374 +2486 0.0096414559 0.00062429005 0.0077012797 0.0096414559 0.0077012797 0 1.1432333e-05 0.0076832488 0 -2213.3374 0.49834898 -2213.3374 1 -2213.3374 +Climbing replica = 1 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2486 0.0096414559 0.00062429005 0.0077012797 0.0096414559 0.0077012797 0 1.1432333e-05 0.0076832488 0 -2213.3374 0.49834898 -2213.3374 1 -2213.3374 +2487 0.0096414559 0.00062429005 0.0077012797 0.0096414559 0.0077012797 0 1.1432333e-05 0.0076832488 0 -2213.3374 0.49834898 -2213.3374 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2350 0.55887817 0.074332524 0.55887817 0.41399131 0.41399131 0.0059319045 0 0.5586388 0 -2213.2943 0.5 -2213.3187 1 -2213.2884 +2370 0.5588213 0.07432641 0.5588213 0.41395658 0.41395658 0.0059327012 0 0.55863659 0 -2213.2943 0.50000011 -2213.3187 1 -2213.2884 +2390 0.55735614 0.074168718 0.55735614 0.41306227 0.41306227 0.005953209 0 0.5585795 0 -2213.2944 0.50000288 -2213.3187 1 -2213.2884 +2410 0.53053153 0.071218023 0.53053153 0.39684116 0.39684116 0.0063228411 0 0.55750473 0 -2213.2952 0.50005612 -2213.319 1 -2213.2889 +2430 0.28272817 0.029803508 0.28272817 0.27383041 0.27383041 0.0092694556 0 0.5378158 0 -2213.3038 0.50134451 -2213.3225 1 -2213.2945 +2450 0.15473168 0.016091073 0.15473168 0.12712207 0.12712207 0.0031105036 0 0.25764217 0 -2213.3317 0.53894807 -2213.3351 1 -2213.3286 +2470 0.065640939 0.007868848 0.065640939 0.046562043 0.065640939 0 0.00072699587 0.044030437 0 -2213.336 0.43537845 -2213.3365 1 -2213.3367 +2490 0.045956243 0.0036514451 0.045956243 0.027729126 0.045956243 0 5.8832106e-06 0.013676552 0 -2213.3373 0.39598175 -2213.3374 1 -2213.3373 +2508 0.0065494354 0.00090434288 0.0065294327 0.0065494354 0.0065494354 5.9219356e-06 0 0.0091873393 0 -2213.3374 0.34872212 -2213.3374 1 -2213.3374 +Climbing replica = 3 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2508 0.0065494354 0.00090434288 0.0065294327 0.0065494354 0.0065494354 5.9219356e-06 0 0.0091873393 0 -2213.3374 0.34872212 -2213.3374 1 -2213.3374 +2509 0.0065494354 0.00090434288 0.0065294327 0.0065494354 0.0065494354 5.9219356e-06 0 0.0091873393 0 -2213.3374 0.34872212 -2213.3374 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2400 0.55887817 0.074332524 0.55887817 0.40505133 0.40505133 0.027763275 0 0.65876547 0 -2213.2943 0.5 -2213.3173 1 -2213.2666 +2420 0.5588213 0.07432641 0.5588213 0.40501859 0.40501859 0.027764113 0 0.65876294 0 -2213.2943 0.50000036 -2213.3173 1 -2213.2666 +2440 0.55735615 0.074168718 0.55735615 0.40417589 0.40417589 0.027785686 0 0.6586977 0 -2213.2944 0.50000969 -2213.3173 1 -2213.2666 +2460 0.53053501 0.071218415 0.53053501 0.38906721 0.38906721 0.028174174 0 0.65746887 0 -2213.2952 0.50018675 -2213.3176 1 -2213.267 +2480 0.29925456 0.031097442 0.2831259 0.29925456 0.29925456 0.030971212 0 0.6348585 0 -2213.3038 0.50382478 -2213.3204 1 -2213.2728 +2500 0.16681283 0.016076624 0.15265557 0.16681283 0.16681283 0.0089466309 0 0.30595457 0 -2213.3315 0.58809274 -2213.3332 1 -2213.3226 +2520 0.06185365 0.007391599 0.06185365 0.03045787 0.06185365 0 0.00091532889 0.057248435 0 -2213.3361 0.42275621 -2213.3368 1 -2213.337 +2540 0.023483968 0.0031929987 0.023483968 0.01536291 0.023483968 0 5.8357305e-05 0.026694695 0 -2213.3372 0.35328597 -2213.3373 1 -2213.3373 +2560 0.017697766 0.0014631618 0.017206108 0.017697766 0.017206108 0 5.1887478e-06 0.020015473 0 -2213.3373 0.40088081 -2213.3373 1 -2213.3373 +2564 0.0095146969 0.00088849575 0.0095146969 0.0086161061 0.0086161061 9.0068443e-06 0 0.015198443 0 -2213.3374 0.45151006 -2213.3374 1 -2213.3374 +Climbing replica = 3 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2564 0.0095146969 0.00088849575 0.0095146969 0.0086161061 0.0086161061 9.0068443e-06 0 0.015198443 0 -2213.3374 0.45151006 -2213.3374 1 -2213.3374 +2565 0.0095146969 0.00088849575 0.0095146969 0.0086161061 0.0086161061 9.0068443e-06 0 0.015198443 0 -2213.3374 0.45151006 -2213.3374 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2350 0.57306287 0.051930271 0.57306287 0.48125769 0.48125769 0.014060178 0 0.1559398 0 -2213.321 0.5 -2213.3226 1 -2213.307 +2370 0.57297218 0.051927251 0.57297218 0.4812223 0.4812223 0.014060725 0 0.15593731 0 -2213.321 0.50000327 -2213.3226 1 -2213.307 +2390 0.5706353 0.051849376 0.5706353 0.48031077 0.48031077 0.01407474 0 0.15587311 0 -2213.3211 0.50008774 -2213.3226 1 -2213.307 +2410 0.52772622 0.050392729 0.52772622 0.4636488 0.4636488 0.01430443 0 0.15467452 0 -2213.3219 0.50170793 -2213.3229 1 -2213.3076 +2430 0.30172943 0.042788722 0.19540181 0.30172943 0.30172943 0.012131576 0 0.13518918 0 -2213.3278 0.53984186 -2213.3258 1 -2213.3156 +2450 0.1357834 0.014199325 0.1357834 0.13261418 0.13261418 0.0016801075 0 0.077964231 0 -2213.335 0.58371204 -2213.3344 1 -2213.3333 +2470 0.11837287 0.0093032813 0.11837287 0.078944808 0.078944808 0.00092209716 0 0.064435704 0 -2213.336 0.59375927 -2213.3355 1 -2213.3351 +2490 0.045673526 0.0038602617 0.044450568 0.032063435 0.043032175 0.00042454371 0.00021053255 0.038218485 0 -2213.3369 0.7371785 -2213.3365 1 -2213.3367 +2510 0.02220277 0.0019991116 0.015980688 0.019343796 0.019343796 0.00010533075 0 0.017145757 0 -2213.3372 0.77843085 -2213.3371 1 -2213.3371 +2522 0.0089646742 0.00090060897 0.0064738983 0.0058088003 0.0089439314 1.4208468e-05 8.1315252e-06 0.013622744 0 -2213.3374 0.43000306 -2213.3374 1 -2213.3374 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2522 0.0089439314 0.00090200475 0.0064738983 0.0058088003 0.0089439314 1.4208468e-05 8.1315252e-06 0.013622744 0 -2213.3374 0.43000306 -2213.3374 1 -2213.3374 +2523 0.0089439314 0.00090200475 0.0064738983 0.0058088003 0.0089439314 1.4208468e-05 8.1315252e-06 0.013622744 0 -2213.3374 0.43000306 -2213.3374 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2400 0.57306287 0.049796526 0.57306287 0.32732521 0.32732521 0.023157956 0 0.38682392 0 -2213.321 0.5 -2213.3232 1 -2213.2979 +2420 0.57297218 0.049789641 0.57297218 0.32730099 0.32730099 0.023159206 0 0.38682231 0 -2213.321 0.50000087 -2213.3232 1 -2213.2979 +2440 0.57063521 0.049612144 0.57063521 0.32667771 0.32667771 0.023191351 0 0.38678074 0 -2213.3211 0.50002347 -2213.3232 1 -2213.2979 +2460 0.5276909 0.046320721 0.5276909 0.31542979 0.31542979 0.023755177 0 0.38599852 0 -2213.3219 0.50045477 -2213.3235 1 -2213.2982 +2480 0.2344622 0.026791671 0.19648134 0.2344622 0.2344622 0.025634275 0 0.37135173 0 -2213.3278 0.51010806 -2213.3259 1 -2213.3022 +2500 0.12157633 0.011931196 0.12157633 0.1127814 0.1127814 0.0063184811 0 0.18904624 0 -2213.3349 0.68594172 -2213.3329 1 -2213.3286 +2520 0.058199132 0.0049994362 0.039930291 0.044330561 0.044330561 0.00075178977 0 0.075750623 0 -2213.3369 0.7777616 -2213.3365 1 -2213.3362 +2540 0.038775442 0.0031689751 0.038775442 0.030821152 0.030821152 0.00034932511 0 0.052647523 0 -2213.3372 0.54263469 -2213.3371 1 -2213.3369 +2560 0.02054478 0.001546357 0.014319052 0.02054478 0.02054478 0.00024981367 0 0.042749716 0 -2213.3373 0.53034756 -2213.3372 1 -2213.3371 +2571 0.0091061532 0.00075775156 0.0091061532 0.0072864498 0.0072864498 1.8745129e-05 0 0.011254267 0 -2213.3374 0.52157438 -2213.3374 1 -2213.3374 +Climbing replica = 3 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2571 0.0091061532 0.00075775156 0.0091061532 0.0072864498 0.0072864498 1.8745129e-05 0 0.011254267 0 -2213.3374 0.52157438 -2213.3374 1 -2213.3374 +2572 0.0091061532 0.00075775156 0.0091061532 0.0072864498 0.0072864498 1.8745129e-05 0 0.011254267 0 -2213.3374 0.52157438 -2213.3374 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2450 0.57306287 0.049796526 0.57306287 0.25484034 0.57306287 0 0.0036760422 0.2573338 0 -2213.321 0.5 -2213.3302 1 -2213.3247 +2470 0.57297218 0.049789641 0.57297218 0.25480809 0.57297218 0 0.0036745532 0.25733252 0 -2213.321 0.49999969 -2213.3302 1 -2213.3247 +2490 0.57063513 0.049612138 0.57063513 0.25397727 0.57063513 0 0.0036362499 0.25729934 0 -2213.3211 0.49999161 -2213.3302 1 -2213.3247 +2510 0.52765905 0.046318257 0.52765905 0.23877504 0.52765905 0 0.0029550112 0.2566786 0 -2213.3219 0.49984589 -2213.3304 1 -2213.3249 +2530 0.1978121 0.022018814 0.1978121 0.12958135 0.12958135 0.0013450817 0 0.24564169 0 -2213.3279 0.49889476 -2213.3323 1 -2213.3265 +2550 0.15251281 0.01338159 0.15251281 0.10523506 0.10523506 0.00039385698 0 0.13078964 0 -2213.3347 0.53443378 -2213.3359 1 -2213.3343 +2570 0.076089195 0.0069447782 0.076089195 0.046498319 0.046498319 0.00026530906 0 0.094067376 0 -2213.3361 0.53844294 -2213.3367 1 -2213.3359 +2590 0.022341426 0.0021803376 0.022341426 0.018686287 0.018686287 4.2906364e-05 0 0.040204466 0 -2213.3372 0.51269195 -2213.3373 1 -2213.3371 +2610 0.01644007 0.0013632624 0.01644007 0.01223547 0.01223547 3.2040254e-05 0 0.026502393 0 -2213.3373 0.52249978 -2213.3373 1 -2213.3373 +2630 0.016547343 0.0012475625 0.016547343 0.0098745241 0.0098745241 2.0136636e-05 0 0.02167485 0 -2213.3373 0.5255142 -2213.3374 1 -2213.3373 +2633 0.0091154097 0.00061712266 0.0081263215 0.0091154097 0.0091154097 2.0793721e-05 0 0.020429376 0 -2213.3373 0.52648626 -2213.3374 1 -2213.3373 +Climbing replica = 3 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2633 0.0091154097 0.00061712266 0.0081263215 0.0091154097 0.0091154097 2.0793721e-05 0 0.020429376 0 -2213.3373 0.52648626 -2213.3374 1 -2213.3373 +2634 0.0091154097 0.00061712266 0.0081263215 0.0091154097 0.0091154097 2.0793721e-05 0 0.020429376 0 -2213.3373 0.52648626 -2213.3374 1 -2213.3373 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2400 1.0544511 0.22792246 0.48125769 0.49839017 1.0559942 0.53555534 0.52788804 1.728801 0 -2213.307 0.5 -2212.7714 1 -2213.2993 +2420 1.0543152 0.22789875 0.4812223 0.4983209 1.0558585 0.53555036 0.52788316 1.7288006 0 -2213.307 0.49999974 -2212.7714 1 -2213.2993 +2440 1.0508107 0.2272874 0.48031078 0.49653664 1.0523595 0.53542234 0.52775753 1.7287901 0 -2213.307 0.49999308 -2212.7716 1 -2213.2993 +2460 0.98613736 0.21591166 0.46365156 0.4639922 0.9877964 0.53312944 0.52549227 1.7286011 0 -2213.3076 0.49986761 -2212.7745 1 -2213.3 +2480 0.33206235 0.055485599 0.30087095 0.24716076 0.33738306 0.51750149 0.50746728 1.7272032 0 -2213.3157 0.49759408 -2212.7982 1 -2213.3057 +2500 0.37037743 0.065693062 0.12841348 0.15562884 0.37039983 0.5151804 0.51145175 1.7446033 0 -2213.3334 0.49907925 -2212.8182 1 -2213.3296 +2520 0.10048749 0.018737235 0.069249958 0.041732236 0.106056 0.50993212 0.51039422 1.7493236 0 -2213.3366 0.50980507 -2212.8267 1 -2213.3371 +2540 0.05247003 0.0099008011 0.03623676 0.030602412 0.057522146 0.51010953 0.51022104 1.7451 0 -2213.3371 0.50534147 -2212.827 1 -2213.3372 +2560 0.021180395 0.0019415284 0.0085711976 0.021180395 0.0202906 0.51014576 0.51012973 1.7415925 0 -2213.3374 0.50007489 -2212.8272 1 -2213.3374 +2569 0.0094543664 0.0011231486 0.0040834296 0.0080718879 0.0098441655 0.51013036 0.5101211 1.7419045 0 -2213.3374 0.50030207 -2212.8273 1 -2213.3374 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2569 0.0098441655 0.0016657278 0.0040834296 0.0080718879 0.0098441655 0.51013036 0.5101211 1.7419045 0 -2213.3374 0.50030207 -2212.8273 1 -2213.3374 +2570 0.0098441655 0.0016657278 0.0040834296 0.0080718879 0.0098441655 0.51013036 0.5101211 1.7419045 0 -2213.3374 0.50030207 -2212.8273 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2450 0.70435221 0.083632036 0.48125769 0.70435221 0.70435221 0.025536984 0 0.38149373 0 -2213.307 0.5 -2213.3114 1 -2213.2814 +2470 0.70425107 0.083622734 0.4812223 0.70425107 0.70425107 0.025535489 0 0.38149169 0 -2213.307 0.50000099 -2213.3114 1 -2213.2814 +2490 0.70164509 0.083382919 0.48031078 0.70164509 0.70164509 0.025497068 0 0.38143911 0 -2213.307 0.50002658 -2213.3114 1 -2213.2815 +2510 0.65381923 0.078931719 0.46365381 0.65381923 0.65381923 0.02482544 0 0.38045393 0 -2213.3076 0.50050815 -2213.3119 1 -2213.2828 +2530 0.30204143 0.04280981 0.30204143 0.2726603 0.2726603 0.022786045 0 0.36333955 0 -2213.3156 0.50963827 -2213.3164 1 -2213.2928 +2550 0.1824823 0.01999914 0.12239752 0.1824823 0.1824823 0.0066847875 0 0.17589126 0 -2213.3335 0.72510049 -2213.3304 1 -2213.3268 +2570 0.088469316 0.013099602 0.088469316 0.046413204 0.072645728 0.0003485764 0.00072750978 0.090648929 0 -2213.3357 0.70076316 -2213.3354 1 -2213.3361 +2590 0.068591943 0.0057830989 0.041435089 0.068591943 0.041435089 0 2.8999209e-05 0.04136196 0 -2213.3371 0.48345949 -2213.3372 1 -2213.3371 +2610 0.024822983 0.0019917514 0.014408398 0.024822983 0.024822983 7.1907211e-05 0 0.028042158 0 -2213.3373 0.45507741 -2213.3373 1 -2213.3373 +2620 0.0094331109 0.00076702853 0.0065373465 0.0094331109 0.0094331109 5.0589296e-05 0 0.019497476 0 -2213.3374 0.44826863 -2213.3373 1 -2213.3373 +Climbing replica = 3 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2620 0.0094331109 0.00076702853 0.0065373465 0.0094331109 0.0094331109 5.0589296e-05 0 0.019497476 0 -2213.3374 0.44826863 -2213.3373 1 -2213.3373 +2621 0.0094331109 0.00076702853 0.0065373465 0.0094331109 0.0094331109 5.0589296e-05 0 0.019497476 0 -2213.3374 0.44826863 -2213.3373 1 -2213.3373 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2500 0.48125769 0.060142895 0.48125769 0.47656159 0.48125769 0 0.0083941328 0.26016414 0 -2213.307 0.5 -2213.3254 1 -2213.3154 +2520 0.4812223 0.060140821 0.4812223 0.47652124 0.4812223 0 0.0083941073 0.26016167 0 -2213.307 0.4999993 -2213.3254 1 -2213.3154 +2540 0.48031088 0.060087345 0.48031088 0.47548178 0.48031088 0 0.0083934447 0.26009782 0 -2213.307 0.49998119 -2213.3254 1 -2213.3154 +2560 0.46369051 0.059085943 0.46369051 0.4564721 0.46369051 0 0.0083786754 0.25890055 0 -2213.3076 0.49963788 -2213.3257 1 -2213.316 +2580 0.30516036 0.04303321 0.30516036 0.26838369 0.30516036 0 0.007581242 0.23852755 0 -2213.3154 0.49267956 -2213.3288 1 -2213.3229 +2600 0.14545102 0.014142384 0.12736507 0.14545102 0.12736507 0 0.0012554887 0.10492966 0 -2213.3335 0.40935461 -2213.3356 1 -2213.3348 +2620 0.057494085 0.0056656421 0.052231915 0.057494085 0.052231915 0 0.00039319706 0.058106679 0 -2213.3364 0.3596595 -2213.3368 1 -2213.3367 +2640 0.039180815 0.0035943141 0.036203939 0.039180815 0.036203939 0 0.0002090427 0.04116331 0 -2213.3369 0.39143632 -2213.3371 1 -2213.3371 +2660 0.024680588 0.0019707805 0.015861592 0.024680588 0.015861592 0 3.8583652e-05 0.018833511 0 -2213.3373 0.45573913 -2213.3373 1 -2213.3373 +2675 0.0076581026 0.00066273838 0.0076581026 0.007099153 0.0076581026 0 1.9028463e-05 0.012186243 0 -2213.3373 0.41637869 -2213.3374 1 -2213.3374 +Climbing replica = 1 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2675 0.0076581026 0.00066273838 0.0076581026 0.007099153 0.0076581026 0 1.9028463e-05 0.012186243 0 -2213.3373 0.41637869 -2213.3374 1 -2213.3374 +2676 0.0076581026 0.00066273838 0.0076581026 0.007099153 0.0076581026 0 1.9028463e-05 0.012186243 0 -2213.3373 0.41637869 -2213.3374 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2550 0.52521507 0.092709071 0.48125769 0.52521507 0.52521507 0.039642839 0 0.43794931 0 -2213.307 0.5 -2213.3069 1 -2213.2673 +2570 0.52516539 0.09270186 0.4812223 0.52516539 0.52516539 0.039642589 0 0.43794728 0 -2213.307 0.50000117 -2213.3069 1 -2213.2673 +2590 0.52388599 0.092515881 0.48031087 0.52388599 0.52388599 0.039636163 0 0.43789472 0 -2213.307 0.5000313 -2213.3069 1 -2213.2674 +2610 0.5006336 0.089034439 0.46368693 0.5006336 0.5006336 0.039523997 0 0.43690739 0 -2213.3076 0.50060088 -2213.3072 1 -2213.2681 +2630 0.31038856 0.043037988 0.30515235 0.31038856 0.31038856 0.039048008 0 0.41950342 0 -2213.3154 0.5116417 -2213.3112 1 -2213.2763 +2650 0.19662738 0.019735161 0.11734473 0.19662738 0.19662738 0.0096773744 0 0.19670171 0 -2213.3336 0.77029148 -2213.3279 1 -2213.3239 +2670 0.060356814 0.011410598 0.054890788 0.031202822 0.060719708 0.00032096361 0.00051513938 0.064147857 0 -2213.3369 0.36301673 -2213.3365 1 -2213.3371 +2690 0.016958113 0.0044822292 0.016958113 0.015082059 0.015082059 6.223183e-05 0 0.035886479 0 -2213.3374 0.4107838 -2213.3373 1 -2213.3373 +2708 0.0099490053 0.00085868087 0.0029054032 0.0099490053 0.0099490053 5.7537607e-05 0 0.03021812 0 -2213.3374 0.41754493 -2213.3373 1 -2213.3373 +Climbing replica = 3 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2708 0.0099490053 0.00085868087 0.0029054032 0.0099490053 0.0099490053 5.7537607e-05 0 0.03021812 0 -2213.3374 0.41754493 -2213.3373 1 -2213.3373 +2709 0.0099490053 0.00085868087 0.0029054032 0.0099490053 0.0099490053 5.7537607e-05 0 0.03021812 0 -2213.3374 0.41754493 -2213.3373 1 -2213.3373 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2600 0.77162176 0.10053257 0.48125769 0.77162176 0.77162176 0.0097967194 0 0.29509683 0 -2213.307 0.5 -2213.3201 1 -2213.2972 +2620 0.7715309 0.1005261 0.4812223 0.7715309 0.7715309 0.0097946633 0 0.29509406 0 -2213.307 0.50000064 -2213.3201 1 -2213.2972 +2640 0.76919014 0.10035917 0.48031082 0.76919014 0.76919014 0.0097417577 0 0.29502264 0 -2213.307 0.50001703 -2213.3202 1 -2213.2972 +2660 0.726319 0.097230821 0.46366678 0.726319 0.726319 0.0087957722 0 0.29368619 0 -2213.3076 0.50032026 -2213.3207 1 -2213.2988 +2680 0.33742089 0.045610102 0.30306893 0.33742089 0.33742089 0.0020642962 0 0.27137884 0 -2213.3155 0.50444388 -2213.3258 1 -2213.3135 +2700 0.23412214 0.041987826 0.12702592 0.23412214 0.23412214 0.0014138526 0 0.12244204 0 -2213.3334 0.54795599 -2213.3347 1 -2213.332 +2720 0.075576856 0.013980022 0.070552932 0.075576856 0.070552932 0 0.00018163382 0.044960521 0 -2213.3366 0.60495253 -2213.3372 1 -2213.3368 +2740 0.048971022 0.0046067018 0.037274239 0.048971022 0.037274239 0 3.3001409e-05 0.029048211 0 -2213.3371 0.58417773 -2213.3373 1 -2213.3372 +2760 0.016937792 0.0026818645 0.0099661617 0.016937792 0.016937792 4.8989859e-06 0 0.011416169 0 -2213.3374 0.53114465 -2213.3374 1 -2213.3374 +2764 0.0094623355 0.0025111378 0.0091198056 0.0094623355 0.0094623355 3.0401202e-06 0 0.01132193 0 -2213.3374 0.53006314 -2213.3374 1 -2213.3374 +Climbing replica = 3 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2764 0.0094623355 0.0025111378 0.0091198056 0.0094623355 0.0094623355 3.0401202e-06 0 0.01132193 0 -2213.3374 0.53006314 -2213.3374 1 -2213.3374 +2765 0.0094623355 0.0025111378 0.0091198056 0.0094623355 0.0094623355 3.0401202e-06 0 0.01132193 0 -2213.3374 0.53006314 -2213.3374 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2500 0.70441355 0.10602745 0.70435221 0.70441355 0.70441355 0.062933489 0 0.43404627 0 -2213.2814 0.5 -2213.2701 1 -2213.2185 +2520 0.7043565 0.10601631 0.70425107 0.7043565 0.7043565 0.062933488 0 0.43404417 0 -2213.2814 0.50000189 -2213.2701 1 -2213.2185 +2540 0.7028868 0.10572908 0.70164515 0.7028868 0.7028868 0.062933383 0 0.43399015 0 -2213.2815 0.50005062 -2213.2701 1 -2213.2186 +2560 0.6759982 0.1003905 0.65384076 0.6759982 0.6759982 0.062899908 0 0.43297842 0 -2213.2828 0.50097383 -2213.2708 1 -2213.2199 +2580 0.42894956 0.038042373 0.27235226 0.42894956 0.42894956 0.056751346 0 0.41558825 0 -2213.2928 0.519315 -2213.2779 1 -2213.236 +2600 0.23007419 0.020782736 0.18556852 0.23007419 0.23007419 0.012103136 0 0.20298085 0 -2213.3264 0.81379894 -2213.3186 1 -2213.3143 +2620 0.058912833 0.0068101229 0.047729109 0.058912833 0.058912833 0.00060410622 0 0.078861624 0 -2213.337 0.30440818 -2213.3368 1 -2213.3364 +2640 0.033473779 0.004030441 0.02048962 0.030840744 0.030840744 0.00036896615 0 0.059022578 0 -2213.3372 0.2865828 -2213.3371 1 -2213.3368 +2660 0.013677108 0.0011399389 0.012044903 0.012477233 0.013863797 4.568484e-05 1.970689e-06 0.014067791 0 -2213.3374 0.60613224 -2213.3373 1 -2213.3373 +2672 0.0097007729 0.00083344096 0.0062113171 0.0086352573 0.010003511 3.4217107e-05 1.5941027e-06 0.012734221 0 -2213.3374 0.57902218 -2213.3373 1 -2213.3373 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2672 0.010003511 0.00078227489 0.0062113171 0.0086352573 0.010003511 3.4217107e-05 1.5941027e-06 0.012734221 0 -2213.3374 0.57902218 -2213.3373 1 -2213.3373 +2692 0.01000338 0.00078226823 0.0062108295 0.0086351813 0.01000338 3.4216854e-05 1.5940791e-06 0.012734186 0 -2213.3374 0.57902117 -2213.3373 1 -2213.3373 +2712 0.010000005 0.00078208626 0.0061982842 0.0086332225 0.010000005 3.4210811e-05 1.5932787e-06 0.012733272 0 -2213.3374 0.57899529 -2213.3373 1 -2213.3373 +2713 0.0099993897 0.00078205346 0.0061959993 0.0086328653 0.0099993897 3.4209707e-05 1.5931414e-06 0.012733105 0 -2213.3374 0.57899056 -2213.3373 1 -2213.3373 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2550 0.70435221 0.083632036 0.70435221 0.34506399 0.34506399 0.015192834 0 0.098708996 0 -2213.2814 0.5 -2213.2772 1 -2213.2662 +2570 0.70425107 0.083622734 0.70425107 0.34505399 0.34505399 0.015194965 0 0.098707464 0 -2213.2814 0.50000881 -2213.2772 1 -2213.2662 +2590 0.70164504 0.083382914 0.70164504 0.34479641 0.34479641 0.015249762 0 0.098668011 0 -2213.2815 0.50023656 -2213.2772 1 -2213.2662 +2610 0.6538001 0.078929917 0.6538001 0.34014231 0.34014231 0.016217624 0 0.097945926 0 -2213.2828 0.50465833 -2213.2776 1 -2213.2666 +2630 0.29860266 0.031688497 0.27304347 0.29860266 0.29860266 0.020667761 0 0.089606248 0 -2213.2929 0.62136004 -2213.2809 1 -2213.2722 +2650 0.19738168 0.020102737 0.17012956 0.15261942 0.19376334 0.011026894 0.0056666465 0.11928436 0 -2213.3251 0.66368194 -2213.3141 1 -2213.3198 +2670 0.040189104 0.0050105604 0.040189104 0.030027604 0.030027604 8.7190748e-05 0 0.029820078 0 -2213.3371 0.41538778 -2213.3371 1 -2213.337 +2690 0.018730502 0.0015843972 0.017978539 0.018730502 0.018730502 6.1697847e-05 0 0.023530971 0 -2213.3372 0.43061409 -2213.3372 1 -2213.3372 +2708 0.0097910905 0.001252297 0.0097910905 0.0078545302 0.0078545302 8.4985195e-06 0 0.0068555682 0 -2213.3374 0.48753762 -2213.3374 1 -2213.3374 +Climbing replica = 3 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2708 0.0097910905 0.001252297 0.0097910905 0.0078545302 0.0078545302 8.4985195e-06 0 0.0068555682 0 -2213.3374 0.48753762 -2213.3374 1 -2213.3374 +2709 0.0097910905 0.001252297 0.0097910905 0.0078545302 0.0078545302 8.4985195e-06 0 0.0068555682 0 -2213.3374 0.48753762 -2213.3374 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2600 0.70435221 0.083632036 0.70435221 0.430468 0.430468 0.014595167 0 0.094305119 0 -2213.2814 0.5 -2213.2775 1 -2213.2668 +2620 0.70425107 0.083622734 0.70425107 0.43042735 0.43042735 0.014596924 0 0.094303514 0 -2213.2814 0.50000928 -2213.2775 1 -2213.2668 +2640 0.70164498 0.083382909 0.70164498 0.42938083 0.42938083 0.014642103 0 0.094262161 0 -2213.2815 0.50024897 -2213.2775 1 -2213.2669 +2660 0.65377745 0.078927784 0.65377745 0.41052992 0.41052992 0.015442545 0 0.093505991 0 -2213.2828 0.50489807 -2213.278 1 -2213.2673 +2680 0.30045145 0.032006754 0.27349518 0.30045145 0.30045145 0.019294548 0 0.084938301 0 -2213.2929 0.62783081 -2213.2817 1 -2213.2736 +2700 0.19803856 0.020955944 0.17508808 0.15533756 0.19471849 0.010231057 0.0051966333 0.11236056 0 -2213.325 0.66100318 -2213.3147 1 -2213.3199 +2720 0.073479108 0.0082078391 0.050832828 0.055727713 0.072885651 0.0020994093 0.001471598 0.067580666 0 -2213.3356 0.57248641 -2213.3335 1 -2213.335 +2740 0.20187746 0.015657084 0.20187746 0.13220689 0.20187746 0 0.00026555669 0.020414377 0 -2213.3366 0.56924933 -2213.3368 1 -2213.3368 +2760 0.035174831 0.0026921353 0.035174831 0.030877452 0.02764509 8.9529664e-05 4.3709614e-05 0.015301343 0 -2213.3372 0.56584376 -2213.3372 1 -2213.3372 +2772 0.0092631937 0.00086622615 0.0092631937 0.0084161495 0.0089687576 1.5413071e-05 5.9653607e-06 0.0097689402 0 -2213.3374 0.50957748 -2213.3373 1 -2213.3374 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2772 0.0092631937 0.00086622615 0.0092631937 0.0084161495 0.0089687576 1.5413071e-05 5.9653607e-06 0.0097689402 0 -2213.3374 0.50957748 -2213.3373 1 -2213.3374 +2773 0.0092631937 0.00086622615 0.0092631937 0.0084161495 0.0089687576 1.5413071e-05 5.9653607e-06 0.0097689402 0 -2213.3374 0.50957748 -2213.3373 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2550 0.70441355 0.10602745 0.70441355 0.53269026 0.70441355 0 0.081505388 0.45757874 0 -2213.2185 0.5 -2213.2849 1 -2213.3 +2570 0.7043565 0.10601631 0.7043565 0.53264382 0.7043565 0 0.081504188 0.4575762 0 -2213.2185 0.4999978 -2213.2849 1 -2213.3 +2590 0.70288691 0.10572911 0.70288691 0.53144752 0.70288691 0 0.081473248 0.45751068 0 -2213.2186 0.49994104 -2213.285 1 -2213.3 +2610 0.67604008 0.10039894 0.67604008 0.50954686 0.67604008 0 0.080904822 0.45628108 0 -2213.2199 0.49886883 -2213.2854 1 -2213.3008 +2630 0.43107582 0.03870537 0.43107582 0.30596225 0.43107582 0 0.073675495 0.43486742 0 -2213.2357 0.47827154 -2213.2906 1 -2213.3094 +2650 0.24418388 0.028718619 0.22356541 0.15580993 0.19367401 0.0001400887 0.016029172 0.22026399 0 -2213.3163 0.14995587 -2213.3162 1 -2213.3322 +2670 0.08995456 0.0072840614 0.066993435 0.045871543 0.089846165 0.00034846816 0.0013173346 0.11020227 0 -2213.336 0.70334547 -2213.3357 1 -2213.337 +2690 0.054981667 0.004974781 0.054981667 0.024865115 0.054981667 0 0.00034869583 0.039316437 0 -2213.337 0.75155968 -2213.3373 1 -2213.3373 +2710 0.040501742 0.0040825222 0.040501742 0.014341858 0.040501742 0 0.00019511351 0.021287081 0 -2213.3372 0.72184345 -2213.3374 1 -2213.3374 +2730 0.016791096 0.0016111314 0.016791096 0.0069101489 0.016791096 0 4.6042275e-05 0.0096884406 0 -2213.3373 0.29039918 -2213.3374 1 -2213.3374 +2731 0.0082972223 0.00091814248 0.0082972223 0.0034875513 0.0082972223 0 3.5293035e-05 0.008737426 0 -2213.3374 0.25688588 -2213.3374 1 -2213.3374 +Climbing replica = 1 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2731 0.0082972223 0.00091814248 0.0082972223 0.0034875513 0.0082972223 0 3.5293035e-05 0.008737426 0 -2213.3374 0.25688588 -2213.3374 1 -2213.3374 +2732 0.0082972223 0.00091814248 0.0082972223 0.0034875513 0.0082972223 0 3.5293035e-05 0.008737426 0 -2213.3374 0.25688588 -2213.3374 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2600 0.70441355 0.15585265 0.70441355 0.58749786 0.70441355 0 0.078630829 0.4455614 0 -2213.2185 0.5 -2213.2798 1 -2213.2971 +2620 0.7043565 0.1558396 0.7043565 0.58744825 0.7043565 0 0.078629976 0.44555916 0 -2213.2185 0.49999776 -2213.2798 1 -2213.2971 +2640 0.70288692 0.15550297 0.70288692 0.58616946 0.70288692 0 0.078607978 0.44550154 0 -2213.2186 0.49994 -2213.2798 1 -2213.2972 +2660 0.67604179 0.14922356 0.67604179 0.56247939 0.67604179 0 0.078203721 0.44442207 0 -2213.2199 0.4988488 -2213.2804 1 -2213.2981 +2680 0.43071348 0.054120176 0.43071348 0.26317035 0.43071348 0 0.07222948 0.42605282 0 -2213.2358 0.47779064 -2213.2863 1 -2213.308 +2700 0.22613572 0.023555731 0.22173146 0.15927511 0.22173146 0 0.014776723 0.20484467 0 -2213.3156 0.11193536 -2213.3181 1 -2213.3303 +2720 0.076278388 0.0091004319 0.066611031 0.037153041 0.087027754 0.0012641475 0.0017626592 0.13784578 0 -2213.3368 0.56401911 -2213.3355 1 -2213.3373 +2740 0.057527873 0.0073628886 0.047736422 0.043330449 0.066967248 0.00091312442 0.0012303453 0.12571278 0 -2213.337 0.56103405 -2213.3361 1 -2213.3373 +2760 0.021527785 0.002702301 0.012741795 0.006326869 0.028825486 0.00035361715 0.00038573688 0.070002765 0 -2213.3373 0.53636475 -2213.337 1 -2213.3374 +2780 0.016721328 0.0014725106 0.012840069 0.014991231 0.021141799 0.00019596457 0.00020602282 0.053239767 0 -2213.3374 0.53055452 -2213.3372 1 -2213.3374 +2792 0.0098441996 0.00094647278 0.0036962366 0.0019818425 0.015110864 0.00014657375 0.00015258102 0.045271052 0 -2213.3374 0.52839499 -2213.3372 1 -2213.3374 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2792 0.015110864 0.0012314487 0.0036962366 0.0019818425 0.015110864 0.00014657375 0.00015258102 0.045271052 0 -2213.3374 0.52839499 -2213.3372 1 -2213.3374 +2812 0.015110773 0.0012314404 0.0036961076 0.0019816785 0.015110773 0.00014657409 0.00015258132 0.045271084 0 -2213.3374 0.52839495 -2213.3372 1 -2213.3374 +2832 0.015108441 0.0012312219 0.0036927862 0.001977459 0.015108441 0.00014658306 0.00015258886 0.045271919 0 -2213.3374 0.52839371 -2213.3372 1 -2213.3374 +2852 0.015068506 0.0012271853 0.0036329428 0.0019021148 0.015068506 0.00014675353 0.0001527328 0.045287708 0 -2213.3374 0.52837039 -2213.3372 1 -2213.3374 +2872 0.015015168 0.0011796663 0.0031542108 0.0014657865 0.015015168 0.00015018574 0.00015573603 0.045594818 0 -2213.3374 0.52790876 -2213.3372 1 -2213.3374 +2892 0.019664052 0.0015197361 0.001690552 0.0007819199 0.019664052 0.00026864051 0.00026997616 0.057340194 0 -2213.3374 0.51392269 -2213.3371 1 -2213.3374 +2912 0.02650651 0.0026406236 0.0017422192 0.00089511372 0.02650651 0.00035497384 0.00035502539 0.066364109 0 -2213.3374 0.50063813 -2213.337 1 -2213.3374 +2932 0.056232015 0.0048600417 7.6450136e-05 0.00032494848 0.056232015 8.284788e-05 8.2847218e-05 0.020181004 0 -2213.3374 0.49983547 -2213.3373 1 -2213.3374 +2941 0.0084663514 0.00094934839 4.7835459e-05 4.5288854e-05 0.0084663514 3.5504172e-05 3.5504783e-05 0.01960537 0 -2213.3374 0.4998029 -2213.3374 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2650 0.70441355 0.10602745 0.70441355 0.61323075 0.70441355 0 0.0489331 0.4382961 0 -2213.2185 0.5 -2213.2637 1 -2213.2674 +2670 0.7043565 0.10601631 0.7043565 0.61319131 0.7043565 0 0.048932421 0.43829396 0 -2213.2185 0.49999856 -2213.2637 1 -2213.2674 +2690 0.70288696 0.10572912 0.70288696 0.61217525 0.70288696 0 0.048914946 0.43823881 0 -2213.2186 0.49996142 -2213.2637 1 -2213.2675 +2710 0.67605891 0.10040274 0.67605891 0.5935419 0.67605891 0 0.048601448 0.43720532 0 -2213.2199 0.49926055 -2213.2644 1 -2213.2685 +2730 0.43199073 0.046908429 0.43199073 0.38891418 0.43199073 0 0.045859977 0.41961974 0 -2213.2356 0.48598618 -2213.2735 1 -2213.2814 +2750 0.21822808 0.02147516 0.21822808 0.14947497 0.21822808 0 0.0096199193 0.19485634 0 -2213.3165 0.21587601 -2213.3206 1 -2213.3261 +2770 0.074041757 0.010792064 0.074041757 0.05435059 0.074041757 0 0.00040248679 0.06525489 0 -2213.3366 0.68436709 -2213.3369 1 -2213.337 +2790 0.047252532 0.0054749757 0.047252532 0.029904374 0.047252532 0 0.00032549168 0.054070175 0 -2213.3368 0.69231665 -2213.3371 1 -2213.3372 +2810 0.025579542 0.0025237694 0.025579542 0.014162307 0.018785423 7.5610983e-06 3.6061798e-05 0.012481751 0 -2213.3373 0.35991631 -2213.3373 1 -2213.3374 +2825 0.0083527539 0.00070574507 0.0071355632 0.004600855 0.0081301812 8.0908849e-06 2.3246309e-05 0.010350286 0 -2213.3374 0.38277014 -2213.3374 1 -2213.3374 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2825 0.0081301812 0.00070884619 0.0071355632 0.004600855 0.0081301812 8.0908849e-06 2.3246309e-05 0.010350286 0 -2213.3374 0.38277014 -2213.3374 1 -2213.3374 +2826 0.0081301812 0.00070884619 0.0071355632 0.004600855 0.0081301812 8.0908849e-06 2.3246309e-05 0.010350286 0 -2213.3374 0.38277014 -2213.3374 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2600 0.55829601 0.066106469 0.53269026 0.55829601 0.53269026 0 0.012874716 0.18470177 0 -2213.3 0.5 -2213.3177 1 -2213.3129 +2620 0.5582432 0.066102173 0.53264382 0.5582432 0.53264382 0 0.012874873 0.184699 0 -2213.3 0.49999787 -2213.3177 1 -2213.3129 +2640 0.55688223 0.065991395 0.53144749 0.55688223 0.53144749 0 0.012878934 0.18462771 0 -2213.3 0.4999428 -2213.3177 1 -2213.3129 +2660 0.53180875 0.063923555 0.50953715 0.53180875 0.50953715 0 0.012950708 0.18329501 0 -2213.3008 0.49889245 -2213.3181 1 -2213.3137 +2680 0.30505963 0.03235582 0.30505963 0.2471742 0.30505963 0 0.012867369 0.16146574 0 -2213.3095 0.47509436 -2213.3221 1 -2213.3223 +2700 0.17803322 0.030251064 0.16025859 0.17803322 0.16025859 0 0.0014806169 0.078563463 0 -2213.3322 0.51361369 -2213.3341 1 -2213.3337 +2720 0.06244679 0.0052162373 0.06244679 0.033947592 0.06244679 0 0.00070657394 0.036055148 0 -2213.3366 0.28952772 -2213.3368 1 -2213.3373 +2740 0.037328847 0.0033484333 0.037328847 0.032680629 0.037328847 0 0.00026003971 0.023235239 0 -2213.3371 0.3318893 -2213.3372 1 -2213.3373 +2754 0.0077507791 0.00083849424 0.007450738 0.0077507791 0.007450738 0 6.9386124e-06 0.0077019542 0 -2213.3374 0.58556518 -2213.3374 1 -2213.3374 +Climbing replica = 1 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2754 0.0077507791 0.00083849424 0.007450738 0.0077507791 0.007450738 0 6.9386124e-06 0.0077019542 0 -2213.3374 0.58556518 -2213.3374 1 -2213.3374 +2755 0.0077507791 0.00083849424 0.007450738 0.0077507791 0.007450738 0 6.9386124e-06 0.0077019542 0 -2213.3374 0.58556518 -2213.3374 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2650 0.53269026 0.066106469 0.53269026 0.38270324 0.38270324 0.033354891 0 0.50954864 0 -2213.3 0.5 -2213.3077 1 -2213.2666 +2670 0.53264382 0.066102173 0.53264382 0.38267814 0.38267814 0.033355667 0 0.50954647 0 -2213.3 0.50000073 -2213.3077 1 -2213.2666 +2690 0.53144753 0.065991398 0.53144753 0.38203244 0.38203244 0.033375647 0 0.50949058 0 -2213.3 0.50001946 -2213.3077 1 -2213.2667 +2710 0.50955148 0.063924934 0.50955148 0.37048336 0.37048336 0.033737269 0 0.5084386 0 -2213.3008 0.50037471 -2213.308 1 -2213.2671 +2730 0.30649534 0.032954127 0.30649534 0.29876064 0.29876064 0.036763554 0 0.48941829 0 -2213.3093 0.50753702 -2213.3116 1 -2213.2726 +2750 0.16295311 0.028117814 0.15039367 0.16295311 0.16295311 0.0090338422 0 0.22984315 0 -2213.3324 0.69576216 -2213.3291 1 -2213.3233 +2770 0.053597729 0.0046451266 0.053597729 0.031816395 0.053597729 0 0.00019973602 0.051111637 0 -2213.3367 0.34296476 -2213.3369 1 -2213.3369 +2790 0.016176326 0.003120059 0.0092677892 0.016176326 0.016176326 0.00010256044 0 0.029790758 0 -2213.3374 0.43481847 -2213.3373 1 -2213.3373 +2810 0.020169699 0.001682976 0.0046416676 0.020169699 0.020169699 6.1283237e-05 0 0.022327048 0 -2213.3374 0.44246508 -2213.3374 1 -2213.3373 +2813 0.0090853017 0.00094216561 0.0035646186 0.0090853017 0.0090853017 3.6195202e-05 0 0.018078278 0 -2213.3374 0.44882208 -2213.3374 1 -2213.3373 +Climbing replica = 3 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2813 0.0090853017 0.00094216561 0.0035646186 0.0090853017 0.0090853017 3.6195202e-05 0 0.018078278 0 -2213.3374 0.44882208 -2213.3374 1 -2213.3373 +2814 0.0090853017 0.00094216561 0.0035646186 0.0090853017 0.0090853017 3.6195202e-05 0 0.018078278 0 -2213.3374 0.44882208 -2213.3374 1 -2213.3373 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2700 0.53269026 0.066106469 0.53269026 0.32871099 0.53269026 0 0.0094147779 0.34999722 0 -2213.3 0.5 -2213.3206 1 -2213.3094 +2720 0.53264382 0.066102173 0.53264382 0.32869626 0.53264382 0 0.0094137848 0.34999516 0 -2213.3 0.49999957 -2213.3206 1 -2213.3094 +2740 0.53144755 0.0659914 0.53144755 0.32831681 0.53144755 0 0.0093882169 0.34994221 0 -2213.3 0.49998837 -2213.3206 1 -2213.3094 +2760 0.50955772 0.063925535 0.50955772 0.32134488 0.50955772 0 0.008925981 0.34894764 0 -2213.3008 0.49977935 -2213.3209 1 -2213.3097 +2780 0.30647405 0.043797319 0.30647405 0.23989343 0.30647405 0 0.0046157576 0.33149393 0 -2213.3093 0.4964435 -2213.3241 1 -2213.3139 +2800 0.15970109 0.029266074 0.15970109 0.11211039 0.15970109 0 0.00051870961 0.1454844 0 -2213.3324 0.51296452 -2213.3348 1 -2213.3329 +2820 0.054162717 0.0050006727 0.054162717 0.040314639 0.054162717 0 0.00024102021 0.044367814 0 -2213.3367 0.39965553 -2213.337 1 -2213.337 +2840 0.014933414 0.0017166609 0.013682674 0.014933414 0.014933414 3.3686038e-05 0 0.020279466 0 -2213.3373 0.510384 -2213.3373 1 -2213.3373 +2858 0.0096351843 0.0010117931 0.0096210113 0.0096351843 0.0096351843 1.0519148e-05 0 0.011786524 0 -2213.3374 0.56706546 -2213.3374 1 -2213.3374 +Climbing replica = 3 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2858 0.0096351843 0.0010117931 0.0096210113 0.0096351843 0.0096351843 1.0519148e-05 0 0.011786524 0 -2213.3374 0.56706546 -2213.3374 1 -2213.3374 +2859 0.0096351843 0.0010117931 0.0096210113 0.0096351843 0.0096351843 1.0519148e-05 0 0.011786524 0 -2213.3374 0.56706546 -2213.3374 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2650 0.55829601 0.050842204 0.55829601 0.39278332 0.39278332 0.028969101 0 0.26057707 0 -2213.3129 0.5 -2213.308 1 -2213.2839 +2670 0.5582432 0.050837217 0.5582432 0.39274263 0.39274263 0.02896999 0 0.26057539 0 -2213.3129 0.50000241 -2213.308 1 -2213.2839 +2690 0.55688221 0.050708626 0.55688221 0.39169511 0.39169511 0.028992911 0 0.26053223 0 -2213.3129 0.50006465 -2213.308 1 -2213.2839 +2710 0.53180118 0.048317426 0.53180118 0.37284189 0.37284189 0.029411952 0 0.25972579 0 -2213.3137 0.50124851 -2213.3083 1 -2213.2843 +2730 0.26403309 0.026015946 0.24704175 0.26403309 0.26403309 0.033257336 0 0.24650181 0 -2213.3223 0.52662489 -2213.3111 1 -2213.2891 +2750 0.18450005 0.016118486 0.17510783 0.15037017 0.15512582 0.0090451964 0.0014537309 0.15331315 0 -2213.3334 0.82662084 -2213.3244 1 -2213.3258 +2770 0.067782774 0.0057568793 0.033443183 0.027367734 0.080010523 0.001533326 0.001405303 0.097831734 0 -2213.3372 0.47666241 -2213.3357 1 -2213.3371 +2790 0.024894484 0.002201687 0.0099420676 0.011638873 0.025831599 0.00031289255 0.00026721363 0.054428268 0 -2213.3374 0.49901173 -2213.3371 1 -2213.3373 +2810 0.018748751 0.0014814658 0.0095482873 0.015637863 0.019605738 0.00016937806 0.00014025063 0.041576075 0 -2213.3374 0.49786229 -2213.3372 1 -2213.3374 +2823 0.0092554502 0.00083857163 0.0037747696 0.0059889294 0.0094382313 3.8464035e-05 3.3186928e-05 0.019930709 0 -2213.3374 0.49610428 -2213.3373 1 -2213.3374 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2823 0.0094382313 0.00081083066 0.0037747696 0.0059889294 0.0094382313 3.8464035e-05 3.3186928e-05 0.019930709 0 -2213.3374 0.49610428 -2213.3373 1 -2213.3374 +2824 0.0094382313 0.00081083066 0.0037747696 0.0059889294 0.0094382313 3.8464035e-05 3.3186928e-05 0.019930709 0 -2213.3374 0.49610428 -2213.3373 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2700 1.049101 0.12191339 0.55829601 1.049101 1.049101 0.054277546 0 0.51650446 0 -2213.3129 0.5 -2213.3147 1 -2213.2586 +2720 1.0489322 0.12190429 0.5582432 1.0489322 1.0489322 0.054273087 0 0.51650192 0 -2213.3129 0.50000115 -2213.3147 1 -2213.2586 +2740 1.0445815 0.1216696 0.55688202 1.0445815 1.0445815 0.05415844 0 0.51643658 0 -2213.3129 0.5000308 -2213.3147 1 -2213.2588 +2760 0.96468847 0.11729985 0.53173143 0.96468847 0.96468847 0.052136771 0 0.51521351 0 -2213.3137 0.50058787 -2213.3156 1 -2213.2616 +2780 0.3933498 0.05770809 0.23737626 0.3933498 0.3933498 0.041145817 0 0.49355865 0 -2213.3227 0.51104437 -2213.322 1 -2213.2815 +2800 0.29048819 0.038850389 0.19898551 0.29048819 0.29048819 0.010472477 0 0.25688268 0 -2213.3329 0.65986881 -2213.3311 1 -2213.3224 +2820 0.14445127 0.011833504 0.066889166 0.14445127 0.14445127 0.005028175 0 0.18290573 0 -2213.3355 0.70175545 -2213.3341 1 -2213.3305 +2840 0.043078717 0.0053255783 0.028940775 0.043078717 0.043078717 0.00077345923 0 0.074470735 0 -2213.337 0.52034421 -2213.3371 1 -2213.3363 +2860 0.05704656 0.0043920398 0.017792143 0.05704656 0.05704656 0.00039161176 0 0.049355844 0 -2213.3373 0.59635252 -2213.3372 1 -2213.3369 +2880 0.033424916 0.0025247869 0.014017372 0.033424916 0.033424916 9.9440083e-05 0 0.024658642 0 -2213.3374 0.6090492 -2213.3373 1 -2213.3373 +2895 0.0099726746 0.00064131853 0.0051001148 0.0099726746 0.0099726746 6.2987011e-05 0 0.02095251 0 -2213.3374 0.60885165 -2213.3374 1 -2213.3373 +Climbing replica = 3 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2895 0.0099726746 0.00064131853 0.0051001148 0.0099726746 0.0099726746 6.2987011e-05 0 0.02095251 0 -2213.3374 0.60885165 -2213.3374 1 -2213.3373 +2896 0.0099726746 0.00064131853 0.0051001148 0.0099726746 0.0099726746 6.2987011e-05 0 0.02095251 0 -2213.3374 0.60885165 -2213.3374 1 -2213.3373 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2750 0.55829601 0.051981682 0.55829601 0.42342128 0.42342128 0.022975001 0 0.42819137 0 -2213.3129 0.5 -2213.3215 1 -2213.2899 +2770 0.5582432 0.051978593 0.5582432 0.42339465 0.42339465 0.022975749 0 0.42818925 0 -2213.3129 0.50000071 -2213.3215 1 -2213.2899 +2790 0.55688226 0.05189894 0.55688226 0.4227089 0.4227089 0.022995007 0 0.42813445 0 -2213.3129 0.500019 -2213.3215 1 -2213.2899 +2810 0.5318205 0.050416729 0.5318205 0.41028903 0.41028903 0.023339902 0 0.42710516 0 -2213.3137 0.50036639 -2213.3218 1 -2213.2904 +2830 0.30702218 0.031006314 0.24898964 0.30702218 0.30702218 0.025250142 0 0.40891859 0 -2213.3223 0.50758052 -2213.3253 1 -2213.297 +2850 0.17238497 0.017311715 0.17238497 0.13867425 0.13867425 0.0025082791 0 0.18211578 0 -2213.3338 0.63158547 -2213.3348 1 -2213.3313 +2870 0.10770005 0.012401288 0.10770005 0.064928753 0.064928753 0.00048706719 0 0.069630218 0 -2213.3367 0.66464235 -2213.3369 1 -2213.3362 +2890 0.037897247 0.0033924888 0.037897247 0.025726587 0.025726587 0.00010423865 0 0.037235573 0 -2213.3373 0.60253289 -2213.3373 1 -2213.3372 +2910 0.011711204 0.00096617055 0.0095997361 0.011711204 0.011711204 5.0019192e-05 0 0.024400141 0 -2213.3373 0.56565665 -2213.3374 1 -2213.3373 +2916 0.0098051809 0.00085521362 0.0094800649 0.0098051809 0.0098051809 3.7908971e-05 0 0.021588746 0 -2213.3374 0.55578342 -2213.3374 1 -2213.3373 +Climbing replica = 3 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2916 0.0098051809 0.00085521362 0.0094800649 0.0098051809 0.0098051809 3.7908971e-05 0 0.021588746 0 -2213.3374 0.55578342 -2213.3374 1 -2213.3373 +2917 0.0098051809 0.00085521362 0.0094800649 0.0098051809 0.0098051809 3.7908971e-05 0 0.021588746 0 -2213.3374 0.55578342 -2213.3374 1 -2213.3373 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2700 0.54290324 0.068980346 0.39278332 0.54290324 0.39278332 0 0.030721024 0.2459132 0 -2213.2839 0.5 -2213.3063 1 -2213.3146 +2720 0.54282843 0.06897037 0.39274263 0.54282843 0.39274263 0 0.030721818 0.2459119 0 -2213.2839 0.49999713 -2213.3063 1 -2213.3146 +2740 0.54090046 0.068713219 0.39169502 0.54090046 0.39169502 0 0.030742235 0.24587843 0 -2213.2839 0.49992301 -2213.3063 1 -2213.3147 +2760 0.50538465 0.063944982 0.37280941 0.50538465 0.37280941 0 0.031103337 0.24525268 0 -2213.2843 0.49851262 -2213.3066 1 -2213.3154 +2780 0.26442848 0.025967046 0.26442848 0.18669594 0.26442848 0 0.032222812 0.23461548 0 -2213.2892 0.46817953 -2213.3092 1 -2213.3214 +2800 0.19255912 0.029410639 0.13723374 0.18029076 0.15829821 0.00074175547 0.0085384302 0.13954724 0 -2213.3248 0.10715122 -2213.3241 1 -2213.3326 +2820 0.056344045 0.0059846802 0.025767186 0.030963322 0.060776048 0.00081493707 0.00089507095 0.092241987 0 -2213.3372 0.53774868 -2213.3364 1 -2213.3373 +2840 0.027687727 0.0040289905 0.0093294611 0.024461961 0.027609403 0.00022222703 0.00021401708 0.050332236 0 -2213.3374 0.52234237 -2213.3371 1 -2213.3374 +2860 0.010462492 0.0011423789 0.0041136025 0.007272686 0.011828014 8.4091391e-05 8.8037427e-05 0.034272513 0 -2213.3374 0.51825356 -2213.3373 1 -2213.3374 +2863 0.0099441978 0.0010843327 0.0037985194 0.0059454749 0.011405024 8.3193113e-05 8.7439891e-05 0.034103153 0 -2213.3374 0.51828437 -2213.3373 1 -2213.3374 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2863 0.011405024 0.00090839917 0.0037985194 0.0059454749 0.011405024 8.3193113e-05 8.7439891e-05 0.034103153 0 -2213.3374 0.51828437 -2213.3373 1 -2213.3374 +2883 0.011404887 0.00090839214 0.0037984024 0.0059448915 0.011404887 8.3192824e-05 8.7439727e-05 0.034103096 0 -2213.3374 0.51828445 -2213.3373 1 -2213.3374 +2903 0.011401343 0.00090820263 0.0037953909 0.0059298616 0.011401343 8.3185513e-05 8.7435453e-05 0.034101627 0 -2213.3374 0.51828656 -2213.3373 1 -2213.3374 +2923 0.01133799 0.00090468396 0.0037414314 0.0056544331 0.01133799 8.3049616e-05 8.7353736e-05 0.034074121 0 -2213.3374 0.51832607 -2213.3373 1 -2213.3374 +2943 0.010859635 0.00085915999 0.0032992899 0.0029735495 0.010859635 8.10134e-05 8.5641188e-05 0.033619145 0 -2213.3374 0.5189759 -2213.3373 1 -2213.3374 +2963 0.010944969 0.00088222543 0.0015211416 0.0022613624 0.010944969 8.1122264e-05 8.2083394e-05 0.031930391 0 -2213.3374 0.51721601 -2213.3373 1 -2213.3374 +2983 0.019606392 0.0028059029 0.00054799424 0.0015489744 0.019606392 8.9305318e-05 8.9265064e-05 0.031138799 0 -2213.3374 0.50145849 -2213.3373 1 -2213.3374 +3000 0.0092268726 0.0013354138 0.00022142414 0.00024505425 0.0092268726 3.1705631e-05 3.1708023e-05 0.019569685 0 -2213.3374 0.50072839 -2213.3374 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2750 0.86036265 0.12114682 0.39278332 0.86036265 0.86036265 0.033640817 0 0.77623481 0 -2213.2839 0.5 -2213.3188 1 -2213.2503 +2770 0.86026075 0.1211345 0.39274263 0.86026075 0.86026075 0.033637505 0 0.7762318 0 -2213.2839 0.50000032 -2213.3188 1 -2213.2503 +2790 0.85763549 0.12081659 0.39169505 0.85763549 0.85763549 0.033552248 0 0.77615403 0 -2213.2839 0.50000848 -2213.3188 1 -2213.2504 +2810 0.80957791 0.11490269 0.37282114 0.80957791 0.80957791 0.032012868 0 0.77468866 0 -2213.2843 0.50016125 -2213.3194 1 -2213.2523 +2830 0.41350062 0.085394219 0.26427673 0.41350062 0.41350062 0.018255241 0 0.74722678 0 -2213.2892 0.50268856 -2213.3242 1 -2213.2709 +2850 0.20719848 0.036730074 0.14351037 0.20719848 0.20719848 0.003059856 0 0.36670183 0 -2213.3258 0.52689133 -2213.3345 1 -2213.3227 +2870 0.081739781 0.018563184 0.050262088 0.081739781 0.081739781 0.0003126817 0 0.12033825 0 -2213.336 0.56006963 -2213.337 1 -2213.3356 +2890 0.12646281 0.012396025 0.12646281 0.11525688 0.12646281 0 4.6663106e-05 0.041338976 0 -2213.337 0.44258243 -2213.3372 1 -2213.337 +2910 0.027332705 0.0020464151 0.027332705 0.016868553 0.016868553 2.6181306e-07 0 0.031065073 0 -2213.3373 0.46853443 -2213.3374 1 -2213.3373 +2919 0.0099304866 0.00072730952 0.0099304866 0.00942471 0.00942471 2.807521e-06 0 0.023035173 0 -2213.3373 0.50207164 -2213.3374 1 -2213.3373 +Climbing replica = 3 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2919 0.0099304866 0.00072730952 0.0099304866 0.00942471 0.00942471 2.807521e-06 0 0.023035173 0 -2213.3373 0.50207164 -2213.3374 1 -2213.3373 +2920 0.0099304866 0.00072730952 0.0099304866 0.00942471 0.00942471 2.807521e-06 0 0.023035173 0 -2213.3373 0.50207164 -2213.3374 1 -2213.3373 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2800 0.39278332 0.063693266 0.39278332 0.32996655 0.39278332 0 0.023763151 0.60457855 0 -2213.2839 0.5 -2213.3265 1 -2213.3077 +2820 0.39274263 0.063691482 0.39274263 0.32994716 0.39274263 0 0.023762894 0.60457625 0 -2213.2839 0.49999963 -2213.3265 1 -2213.3077 +2840 0.39169513 0.063645437 0.39169513 0.32944812 0.39169513 0 0.023756301 0.60451706 0 -2213.2839 0.49999015 -2213.3265 1 -2213.3077 +2860 0.37285165 0.062780679 0.37285165 0.32040414 0.37285165 0 0.023641444 0.60340088 0 -2213.2843 0.49981108 -2213.3266 1 -2213.308 +2880 0.26394857 0.04808838 0.26394857 0.24296461 0.26394857 0 0.023057072 0.58285093 0 -2213.289 0.49641549 -2213.328 1 -2213.312 +2900 0.16502909 0.015097742 0.16502909 0.10198485 0.16502909 0 0.0070258885 0.28185159 0 -2213.3258 0.42108987 -2213.3347 1 -2213.3329 +2920 0.099080987 0.008311154 0.099080987 0.062958132 0.062958132 9.9083976e-05 0 0.046645263 0 -2213.3371 0.43693973 -2213.3372 1 -2213.337 +2940 0.022012891 0.0023053565 0.016636515 0.022012891 0.022012891 7.3759622e-05 0 0.037541405 0 -2213.3373 0.43768814 -2213.3373 1 -2213.3372 +2955 0.0091220996 0.00065841229 0.0091220996 0.0046973104 0.0091220996 0 1.5994685e-05 0.01390549 0 -2213.3374 0.50351181 -2213.3374 1 -2213.3374 +Climbing replica = 1 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2955 0.0091220996 0.00065841229 0.0091220996 0.0046973104 0.0091220996 0 1.5994685e-05 0.01390549 0 -2213.3374 0.50351181 -2213.3374 1 -2213.3374 +2956 0.0091220996 0.00065841229 0.0091220996 0.0046973104 0.0091220996 0 1.5994685e-05 0.01390549 0 -2213.3374 0.50351181 -2213.3374 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2750 0.54290324 0.068980346 0.54290324 0.45263267 0.54290324 0 0.010829981 0.18092891 0 -2213.3146 0.5 -2213.326 1 -2213.3254 +2770 0.54282843 0.068970371 0.54282843 0.4525914 0.54282843 0 0.010829473 0.18092741 0 -2213.3146 0.49999813 -2213.326 1 -2213.3254 +2790 0.54090051 0.068713226 0.54090051 0.45152738 0.54090051 0 0.010816429 0.18088867 0 -2213.3147 0.49994987 -2213.3261 1 -2213.3255 +2810 0.50540406 0.063947605 0.50540406 0.43177222 0.50540406 0 0.010591945 0.18016967 0 -2213.3154 0.49903861 -2213.3264 1 -2213.326 +2830 0.18624002 0.024554013 0.18624002 0.17430999 0.18624002 0 0.010260716 0.16942688 0 -2213.3215 0.4805567 -2213.3293 1 -2213.3317 +2850 0.17449065 0.028481566 0.17449065 0.15268508 0.17449065 0 0.003126216 0.088236044 0 -2213.3327 0.15448034 -2213.3336 1 -2213.3358 +2870 0.056517514 0.0046097311 0.04128756 0.033114314 0.049846793 0.00060152516 0.001099622 0.071558079 0 -2213.3366 0.30506577 -2213.336 1 -2213.3371 +2890 0.1377247 0.010936914 0.1377247 0.059876409 0.1377247 0 0.00030507868 0.030023594 0 -2213.337 0.47531997 -2213.3371 1 -2213.3373 +2910 0.024834515 0.0020205901 0.024834515 0.0079160956 0.021749607 2.401418e-06 6.2679638e-05 0.022634593 0 -2213.3373 0.51239245 -2213.3373 1 -2213.3374 +2919 0.0089209131 0.00085936726 0.0089209131 0.0046818312 0.0089209131 0 3.1034966e-05 0.017518674 0 -2213.3373 0.54824046 -2213.3374 1 -2213.3374 +Climbing replica = 1 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2919 0.0089209131 0.00085936726 0.0089209131 0.0046818312 0.0089209131 0 3.1034966e-05 0.017518674 0 -2213.3373 0.54824046 -2213.3374 1 -2213.3374 +2920 0.0089209131 0.00085936726 0.0089209131 0.0046818312 0.0089209131 0 3.1034966e-05 0.017518674 0 -2213.3373 0.54824046 -2213.3374 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2800 0.54290324 0.097256548 0.54290324 0.49963309 0.49963309 0.023200787 0 0.57163924 0 -2213.3146 0.5 -2213.3309 1 -2213.2914 +2820 0.54282843 0.097246129 0.54282843 0.49957943 0.49957943 0.023201042 0 0.57163704 0 -2213.3146 0.5000004 -2213.3309 1 -2213.2914 +2840 0.54090047 0.096977479 0.54090047 0.49819717 0.49819717 0.023207581 0 0.57158022 0 -2213.3147 0.50001076 -2213.3309 1 -2213.2915 +2860 0.50538995 0.091977733 0.50538995 0.47286892 0.47286892 0.023317213 0 0.57050992 0 -2213.3154 0.50020722 -2213.3312 1 -2213.2921 +2880 0.25786509 0.033729256 0.1865023 0.25786509 0.25786509 0.022466884 0 0.55010147 0 -2213.3215 0.50430753 -2213.3336 1 -2213.299 +2900 0.1784811 0.038477162 0.1784811 0.17763755 0.17763755 0.0051261366 0 0.2801303 0 -2213.3327 0.5705203 -2213.3359 1 -2213.3276 +2920 0.048283674 0.0041813545 0.03316409 0.048283674 0.048283674 0.00073362432 0 0.1068098 0 -2213.3368 0.62994599 -2213.3371 1 -2213.336 +2940 0.11317053 0.0090248338 0.11317053 0.09023936 0.09023936 2.5837134e-05 0 0.038370777 0 -2213.3371 0.43224698 -2213.3373 1 -2213.3371 +2960 0.021939494 0.0017488929 0.021939494 0.018830671 0.018830671 4.7751521e-05 0 0.029330954 0 -2213.3373 0.4948043 -2213.3374 1 -2213.3373 +2969 0.0089212668 0.00067888968 0.0070028826 0.0089212668 0.0089212668 2.8578073e-05 0 0.022033519 0 -2213.3374 0.55513182 -2213.3374 1 -2213.3373 +Climbing replica = 3 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2969 0.0089212668 0.00067888968 0.0070028826 0.0089212668 0.0089212668 2.8578073e-05 0 0.022033519 0 -2213.3374 0.55513182 -2213.3374 1 -2213.3373 +2970 0.0089212668 0.00067888968 0.0070028826 0.0089212668 0.0089212668 2.8578073e-05 0 0.022033519 0 -2213.3374 0.55513182 -2213.3374 1 -2213.3373 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2850 0.66446836 0.084225722 0.54290324 0.66446836 0.66446836 0.011368584 0 0.48492606 0 -2213.3146 0.5 -2213.3314 1 -2213.3032 +2870 0.66436122 0.084216563 0.54282843 0.66436122 0.66436122 0.011367755 0 0.48492397 0 -2213.3146 0.50000027 -2213.3314 1 -2213.3033 +2890 0.66160081 0.083980402 0.54090034 0.66160081 0.66160081 0.011346434 0 0.48486989 0 -2213.3147 0.50000731 -2213.3314 1 -2213.3033 +2910 0.61094436 0.079582959 0.50533761 0.61094436 0.61094436 0.010973371 0 0.48385456 0 -2213.3154 0.5001397 -2213.3318 1 -2213.3045 +2930 0.26184604 0.031159561 0.1870237 0.26184604 0.26184604 0.0089283978 0 0.46475373 0 -2213.3215 0.50270624 -2213.3345 1 -2213.3126 +2950 0.21599866 0.034752496 0.21599866 0.17394084 0.17394084 0.0011393328 0 0.24646133 0 -2213.3322 0.52917341 -2213.3365 1 -2213.331 +2970 0.070391037 0.013338847 0.0464908 0.070391037 0.070391037 0.00080697682 0 0.11049971 0 -2213.3365 0.54971769 -2213.3371 1 -2213.3357 +2990 0.066205423 0.0063855097 0.04797055 0.066205423 0.066205423 0.00011467256 0 0.065344507 0 -2213.3371 0.53088094 -2213.3373 1 -2213.3369 +3010 0.023191033 0.0018731523 0.016471436 0.023191033 0.023191033 5.0184961e-05 0 0.053591372 0 -2213.3372 0.52408723 -2213.3374 1 -2213.3371 +3030 0.016313329 0.0013342121 0.0087122351 0.016313329 0.016313329 1.3566123e-05 0 0.024256185 0 -2213.3373 0.50323117 -2213.3374 1 -2213.3373 +3033 0.0083847197 0.00064775095 0.0069273865 0.0083847197 0.0083847197 1.0789949e-05 0 0.023945753 0 -2213.3373 0.50367951 -2213.3374 1 -2213.3373 +Climbing replica = 3 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +3033 0.0083847197 0.00064775095 0.0069273865 0.0083847197 0.0083847197 1.0789949e-05 0 0.023945753 0 -2213.3373 0.50367951 -2213.3374 1 -2213.3373 +3034 0.0083847197 0.00064775095 0.0069273865 0.0083847197 0.0083847197 1.0789949e-05 0 0.023945753 0 -2213.3373 0.50367951 -2213.3374 1 -2213.3373 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2800 0.45263267 0.047012274 0.45263267 0.4341478 0.4341478 0.026198237 0 0.28860973 0 -2213.3254 0.5 -2213.3216 1 -2213.2992 +2820 0.4525914 0.047007757 0.4525914 0.43409401 0.43409401 0.02619833 0 0.28860827 0 -2213.3254 0.50000178 -2213.3216 1 -2213.2993 +2840 0.45152741 0.046891299 0.45152741 0.43270851 0.43270851 0.026200735 0 0.28857076 0 -2213.3255 0.50004765 -2213.3216 1 -2213.2993 +2860 0.43178396 0.044730346 0.43178396 0.40744668 0.40744668 0.026250739 0 0.28786787 0 -2213.326 0.50091708 -2213.3219 1 -2213.2998 +2880 0.22704797 0.021038406 0.17762441 0.22704797 0.22704797 0.027150049 0 0.27567944 0 -2213.3317 0.51889936 -2213.3242 1 -2213.3045 +2900 0.15202276 0.015294933 0.15202276 0.14014221 0.14014221 0.0064130036 0 0.13408809 0 -2213.3359 0.86469319 -2213.3309 1 -2213.3295 +2920 0.050610469 0.0061025356 0.036233423 0.031373635 0.053546957 0.00069359938 0.00071806922 0.084694167 0 -2213.3372 0.40706814 -2213.3365 1 -2213.3372 +2940 0.027340913 0.0029279903 0.016588833 0.013172618 0.032695551 0.00042311681 0.00042114515 0.071546897 0 -2213.3373 0.40741833 -2213.3369 1 -2213.3373 +2960 0.014861841 0.0010792891 0.0063577906 0.010743503 0.01522696 4.2921372e-05 4.6809145e-05 0.021323245 0 -2213.3374 0.46883374 -2213.3373 1 -2213.3374 +2962 0.0095205154 0.00082260515 0.0065014659 0.0049965788 0.0098508341 3.2745221e-05 3.7095932e-05 0.019547909 0 -2213.3374 0.46925388 -2213.3373 1 -2213.3374 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2962 0.0098508341 0.00090422398 0.0065014659 0.0049965788 0.0098508341 3.2745221e-05 3.7095932e-05 0.019547909 0 -2213.3374 0.46925388 -2213.3373 1 -2213.3374 +2963 0.0098508341 0.00090422398 0.0065014659 0.0049965788 0.0098508341 3.2745221e-05 3.7095932e-05 0.019547909 0 -2213.3374 0.46925388 -2213.3373 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2850 0.45263267 0.040794438 0.45263267 0.26391413 0.26391413 0.027931527 0 0.44085092 0 -2213.3254 0.5 -2213.3282 1 -2213.2975 +2870 0.4525914 0.040790637 0.4525914 0.26390599 0.26390599 0.027932292 0 0.44084921 0 -2213.3254 0.50000081 -2213.3282 1 -2213.2975 +2890 0.4515275 0.040692633 0.4515275 0.26369634 0.26369634 0.027951965 0 0.44080499 0 -2213.3255 0.50002178 -2213.3282 1 -2213.2975 +2910 0.43181744 0.03886844 0.43181744 0.25988583 0.25988583 0.02830632 0 0.43997326 0 -2213.326 0.50041942 -2213.3284 1 -2213.2977 +2930 0.22338269 0.023956937 0.18220674 0.22338269 0.22338269 0.030770896 0 0.42487247 0 -2213.3316 0.5085555 -2213.33 1 -2213.3008 +2950 0.14349756 0.012915786 0.14349756 0.10754475 0.10754475 0.0067670691 0 0.20525598 0 -2213.336 0.6808818 -2213.3341 1 -2213.3292 +2970 0.038987482 0.0038020763 0.038987482 0.023813126 0.038987482 0 1.3132126e-05 0.034458883 0 -2213.3372 0.43496459 -2213.3372 1 -2213.3372 +2990 0.040085028 0.0040495021 0.040085028 0.018489853 0.018489853 5.4487814e-06 0 0.019153776 0 -2213.3373 0.50915166 -2213.3374 1 -2213.3373 +2992 0.0097318457 0.0018893035 0.0097318457 0.0095006993 0.0095006993 2.4244572e-05 0 0.018837996 0 -2213.3374 0.50995919 -2213.3374 1 -2213.3374 +Climbing replica = 3 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2992 0.0097318457 0.0018893035 0.0097318457 0.0095006993 0.0095006993 2.4244572e-05 0 0.018837996 0 -2213.3374 0.50995919 -2213.3374 1 -2213.3374 +2993 0.0097318457 0.0018893035 0.0097318457 0.0095006993 0.0095006993 2.4244572e-05 0 0.018837996 0 -2213.3374 0.50995919 -2213.3374 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2900 0.54640029 0.10935793 0.45263267 0.54640029 0.54640029 0.0649413 0 0.53409733 0 -2213.3254 0.5 -2213.3197 1 -2213.2605 +2920 0.54637398 0.10935519 0.4525914 0.54637398 0.54637398 0.06494077 0 0.53409507 0 -2213.3254 0.50000129 -2213.3197 1 -2213.2605 +2940 0.54569617 0.10928441 0.45152753 0.54569617 0.54569617 0.064927095 0 0.53403672 0 -2213.3255 0.50003452 -2213.3197 1 -2213.2606 +2960 0.53324678 0.10794001 0.43182913 0.53324678 0.53324678 0.064664643 0 0.53294034 0 -2213.326 0.50066165 -2213.32 1 -2213.2614 +2980 0.38818447 0.080251807 0.18412992 0.38818447 0.38818447 0.05876129 0 0.51349577 0 -2213.3315 0.51251486 -2213.3232 1 -2213.2728 +3000 0.15815853 0.02581296 0.14158266 0.15815853 0.15815853 0.011265997 0 0.23835913 0 -2213.3361 0.73424689 -2213.3312 1 -2213.3248 +3020 0.059139643 0.014363282 0.04023368 0.059139643 0.059139643 0.00035581832 0 0.062295759 0 -2213.3372 0.3889698 -2213.337 1 -2213.3368 +3040 0.044073122 0.0083823308 0.044073122 0.043511949 0.043511949 0.00011896063 0 0.033545045 0 -2213.3373 0.43353273 -2213.3373 1 -2213.3372 +3059 0.008901344 0.00086958462 0.0050220014 0.008901344 0.008901344 4.1181732e-05 0 0.027999963 0 -2213.3374 0.4414222 -2213.3373 1 -2213.3373 +Climbing replica = 3 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +3059 0.008901344 0.00086958462 0.0050220014 0.008901344 0.008901344 4.1181732e-05 0 0.027999963 0 -2213.3374 0.4414222 -2213.3373 1 -2213.3373 +3060 0.008901344 0.00086958462 0.0050220014 0.008901344 0.008901344 4.1181732e-05 0 0.027999963 0 -2213.3374 0.4414222 -2213.3373 1 -2213.3373 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2850 1.1021767 0.24368857 0.4341478 0.80947165 1.1027234 0.53626899 0.53318704 1.7349308 0 -2213.2992 0.5 -2212.763 1 -2213.2962 +2870 1.1020275 0.24366497 0.43409401 0.80933592 1.1025743 0.53626319 0.53318388 1.7349306 0 -2213.2993 0.5000002 -2212.763 1 -2213.2962 +2890 1.0981812 0.24305655 0.43270837 0.80583854 1.0987314 0.5361139 0.53310242 1.7349274 0 -2213.2993 0.50000527 -2212.7632 1 -2213.2963 +2910 1.0272196 0.23171621 0.40739541 0.74161812 1.027837 0.53343044 0.53161581 1.7348758 0 -2213.2998 0.50010058 -2212.7663 1 -2213.298 +2930 0.34892948 0.070092417 0.2277448 0.3012152 0.35146316 0.5131103 0.51763764 1.7361051 0 -2213.3047 0.50183852 -2212.7916 1 -2213.3092 +2950 0.42180762 0.075893335 0.15377874 0.18151629 0.4217307 0.51339601 0.51506177 1.742033 0 -2213.3285 0.50428907 -2212.8151 1 -2213.3302 +2970 0.088013343 0.01079714 0.038869677 0.063239919 0.094250158 0.51078456 0.51056512 1.7410638 0 -2213.3364 0.49385634 -2212.8256 1 -2213.3362 +2990 0.036833951 0.0035687633 0.022022568 0.026874644 0.038371552 0.5102134 0.51027446 1.7415412 0 -2213.337 0.49793158 -2212.8268 1 -2213.3371 +3010 0.029219795 0.0022786492 0.018625656 0.029219795 0.02657349 0.51015589 0.51020681 1.7410214 0 -2213.3371 0.49911777 -2212.827 1 -2213.3372 +3030 0.015383404 0.0011820181 0.01238906 0.014789303 0.015474636 0.51012969 0.51015659 1.7410802 0 -2213.3373 0.50003165 -2212.8271 1 -2213.3373 +3048 0.0099108607 0.00076414142 0.0085929624 0.0079623239 0.010087424 0.51011346 0.51012824 1.7414502 0 -2213.3373 0.49984309 -2212.8272 1 -2213.3373 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +3048 0.010087424 0.00087596387 0.0085929624 0.0079623239 0.010087424 0.51011346 0.51012824 1.7414502 0 -2213.3373 0.49984309 -2212.8272 1 -2213.3373 +3068 0.010087343 0.00087595415 0.0085929301 0.007962186 0.010087343 0.51011346 0.51012824 1.7414502 0 -2213.3373 0.4998431 -2212.8272 1 -2213.3373 +3088 0.010085262 0.00087570339 0.0085920974 0.00795864 0.010085262 0.51011346 0.51012823 1.7414503 0 -2213.3373 0.49984323 -2212.8272 1 -2213.3373 +3108 0.01004738 0.00087099758 0.008576577 0.0078954417 0.01004738 0.5101134 0.51012815 1.7414507 0 -2213.3373 0.49984571 -2212.8272 1 -2213.3373 +3115 0.0099906842 0.00086340585 0.0085519188 0.0078061884 0.0099906842 0.51011331 0.51012801 1.7414513 0 -2213.3373 0.49984971 -2212.8272 1 -2213.3373 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2900 0.4341478 0.047012274 0.4341478 0.33164083 0.4341478 0 0.0086876877 0.52028565 0 -2213.2992 0.5 -2213.3262 1 -2213.3079 +2920 0.43409401 0.047007757 0.43409401 0.33162089 0.43409401 0 0.0086872441 0.52028369 0 -2213.2993 0.49999982 -2213.3262 1 -2213.3079 +2940 0.43270853 0.046891301 0.43270853 0.33110715 0.43270853 0 0.008675844 0.52023296 0 -2213.2993 0.49999514 -2213.3262 1 -2213.308 +2960 0.40745617 0.044731172 0.40745617 0.32173096 0.40745617 0 0.0084773849 0.51927679 0 -2213.2998 0.49990711 -2213.3264 1 -2213.3083 +2980 0.22986806 0.031074344 0.22699215 0.22986806 0.22699215 0 0.0078740453 0.50148771 0 -2213.3044 0.49828755 -2213.3283 1 -2213.3123 +3000 0.14542372 0.018020243 0.14542372 0.10354891 0.14542372 0 0.0021317788 0.24491394 0 -2213.3297 0.46356396 -2213.3353 1 -2213.3318 +3020 0.035532053 0.010340474 0.02408451 0.035532053 0.035532053 4.7692767e-05 0 0.028673227 0 -2213.3372 0.47265825 -2213.3373 1 -2213.3372 +3040 0.018638152 0.001685558 0.018638152 0.011471657 0.018638152 0 2.0961778e-05 0.021421781 0 -2213.3373 0.47770325 -2213.3374 1 -2213.3373 +3052 0.0095157216 0.00099865938 0.0095157216 0.0060040837 0.0095157216 0 1.2048757e-05 0.014392661 0 -2213.3374 0.46219833 -2213.3374 1 -2213.3374 +Climbing replica = 1 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +3052 0.0095157216 0.00099865938 0.0095157216 0.0060040837 0.0095157216 0 1.2048757e-05 0.014392661 0 -2213.3374 0.46219833 -2213.3374 1 -2213.3374 +3053 0.0095157216 0.00099865938 0.0095157216 0.0060040837 0.0095157216 0 1.2048757e-05 0.014392661 0 -2213.3374 0.46219833 -2213.3374 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2950 0.61275055 0.061901215 0.4341478 0.61275055 0.61275055 0.0013154702 0 0.54064018 0 -2213.2992 0.5 -2213.3243 1 -2213.2979 +2970 0.61266696 0.061890924 0.43409401 0.61266696 0.61266696 0.0013144134 0 0.54063804 0 -2213.2993 0.50000003 -2213.3243 1 -2213.2979 +2990 0.61051325 0.061625625 0.43270841 0.61051325 0.61051325 0.0012872211 0 0.54058267 0 -2213.2993 0.50000067 -2213.3243 1 -2213.298 +3010 0.57097926 0.05838559 0.40741084 0.57097926 0.57097926 0.0008009067 0 0.53953936 0 -2213.2998 0.50001175 -2213.3246 1 -2213.299 +3030 0.25588185 0.045130371 0.22751828 0.25588185 0.22751828 0 0.0025810077 0.51964553 0 -2213.3046 0.49989614 -2213.3275 1 -2213.3072 +3050 0.18574885 0.024472675 0.14092363 0.18574885 0.14092363 0 0.00067317299 0.26315085 0 -2213.3291 0.4854532 -2213.3349 1 -2213.3298 +3070 0.058031982 0.0058788803 0.03898835 0.058031982 0.058031982 0.0002872166 0 0.096502931 0 -2213.3364 0.48029908 -2213.337 1 -2213.3361 +3090 0.034899184 0.0023868884 0.030443673 0.034899184 0.030443673 0 3.3337699e-05 0.061056588 0 -2213.337 0.50880208 -2213.3373 1 -2213.337 +3110 0.018354151 0.0011737773 0.018354151 0.017525043 0.018354151 0 2.9400482e-05 0.05166073 0 -2213.3371 0.50298918 -2213.3373 1 -2213.3371 +3125 0.0094296443 0.0006495151 0.0088938413 0.0094296443 0.0088938413 0 4.2977622e-06 0.022520282 0 -2213.3373 0.48167376 -2213.3374 1 -2213.3373 +Climbing replica = 1 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +3125 0.0094296443 0.0006495151 0.0088938413 0.0094296443 0.0088938413 0 4.2977622e-06 0.022520282 0 -2213.3373 0.48167376 -2213.3374 1 -2213.3373 +3126 0.0094296443 0.0006495151 0.0088938413 0.0094296443 0.0088938413 0 4.2977622e-06 0.022520282 0 -2213.3373 0.48167376 -2213.3374 1 -2213.3373 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +3000 0.68622778 0.092535725 0.4341478 0.68622778 0.68622778 0.022251442 0 0.63016546 0 -2213.2992 0.5 -2213.3211 1 -2213.277 +3020 0.68612558 0.09251886 0.43409401 0.68612558 0.68612558 0.022249846 0 0.63016309 0 -2213.2993 0.50000032 -2213.3211 1 -2213.277 +3040 0.68349231 0.092084105 0.43270837 0.68349231 0.68349231 0.022208786 0 0.63010202 0 -2213.2993 0.50000848 -2213.3211 1 -2213.2771 +3060 0.63513068 0.084027581 0.40739703 0.63513068 0.63513068 0.021478785 0 0.62895009 0 -2213.2998 0.50016198 -2213.3215 1 -2213.2783 +3080 0.27846804 0.026620361 0.22776191 0.27846804 0.27846804 0.016942366 0 0.60645197 0 -2213.3046 0.50301857 -2213.3245 1 -2213.2877 +3100 0.21003889 0.033641023 0.14377566 0.21003889 0.21003889 0.0046556524 0 0.3147196 0 -2213.3287 0.54517785 -2213.3338 1 -2213.3241 +3120 0.050894997 0.0049678953 0.040919949 0.050894997 0.050894997 0.00070151023 0 0.11884998 0 -2213.3362 0.59724439 -2213.3368 1 -2213.3355 +3140 0.14660488 0.010419444 0.085751693 0.14660488 0.14660488 0.00029415838 0 0.045328404 0 -2213.3371 0.47263093 -2213.3372 1 -2213.3368 +3160 0.029512201 0.0020767291 0.018736883 0.029512201 0.029512201 6.3667911e-05 0 0.034629285 0 -2213.3373 0.50892373 -2213.3374 1 -2213.3372 +3172 0.008562079 0.00071321422 0.0065248756 0.008562079 0.008562079 1.1532801e-05 0 0.015614247 0 -2213.3374 0.59736661 -2213.3374 1 -2213.3374 +Climbing replica = 3 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +3172 0.008562079 0.00071321422 0.0065248756 0.008562079 0.008562079 1.1532801e-05 0 0.015614247 0 -2213.3374 0.59736661 -2213.3374 1 -2213.3374 +3173 0.008562079 0.00071321422 0.0065248756 0.008562079 0.008562079 1.1532801e-05 0 0.015614247 0 -2213.3374 0.59736661 -2213.3374 1 -2213.3374