diff --git a/examples/body/log.body.1Feb14.linux.1 b/examples/body/log.body.1Feb14.linux.1 new file mode 100644 index 000000000..d937db215 --- /dev/null +++ b/examples/body/log.body.1Feb14.linux.1 @@ -0,0 +1,71 @@ +LAMMPS (1 Feb 2014) +# 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 + reading atoms ... + 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 1 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 = 3.22547 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 2.02213 on 1 procs for 10000 steps with 100 atoms + +Pair time (%) = 1.79877 (88.9544) +Neigh time (%) = 0.0161726 (0.799784) +Comm time (%) = 0.0302939 (1.49812) +Outpt time (%) = 0.000165939 (0.00820618) +Other time (%) = 0.176724 (8.7395) + +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.1Feb14.linux.4 b/examples/body/log.body.1Feb14.linux.4 new file mode 100644 index 000000000..bf51e6b35 --- /dev/null +++ b/examples/body/log.body.1Feb14.linux.4 @@ -0,0 +1,71 @@ +LAMMPS (1 Feb 2014) +# 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 + reading atoms ... + 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 1 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 = 3.19797 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 0.730152 on 4 procs for 10000 steps with 100 atoms + +Pair time (%) = 0.464131 (63.5663) +Neigh time (%) = 0.00445265 (0.609824) +Comm time (%) = 0.204234 (27.9714) +Outpt time (%) = 0.000480056 (0.0657474) +Other time (%) = 0.0568546 (7.78668) + +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.1Feb14.linux.1 b/examples/colloid/log.colloid.1Feb14.linux.1 new file mode 100644 index 000000000..ab05a9785 --- /dev/null +++ b/examples/colloid/log.colloid.1Feb14.linux.1 @@ -0,0 +1,131 @@ +LAMMPS (1 Feb 2014) +# 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 2 all image 1000 image.*.jpg type type # zoom 1.5 center d 0.5 0.5 0.5 +#dump_modify 2 pad 5 adiam 1 5.0 adiam 2 1.5 + +#dump 3 all movie 1000 movie.mpg type type # zoom 1.5 center d 0.5 0.5 0.5 +#dump_modify 3 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 = 2.96579 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 8.766 on 1 procs for 50000 steps with 900 atoms + +Pair time (%) = 4.14446 (47.2788) +Neigh time (%) = 1.10557 (12.612) +Comm time (%) = 0.423719 (4.83366) +Outpt time (%) = 0.000560045 (0.00638883) +Other time (%) = 3.09169 (35.2691) + +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 + +Please see the log.cite file for references relevant to this simulation + diff --git a/examples/colloid/log.colloid.1Feb14.linux.4 b/examples/colloid/log.colloid.1Feb14.linux.4 new file mode 100644 index 000000000..85a4b6fed --- /dev/null +++ b/examples/colloid/log.colloid.1Feb14.linux.4 @@ -0,0 +1,131 @@ +LAMMPS (1 Feb 2014) +# 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 2 all image 1000 image.*.jpg type type # zoom 1.5 center d 0.5 0.5 0.5 +#dump_modify 2 pad 5 adiam 1 5.0 adiam 2 1.5 + +#dump 3 all movie 1000 movie.mpg type type # zoom 1.5 center d 0.5 0.5 0.5 +#dump_modify 3 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 3.69238 on 4 procs for 50000 steps with 900 atoms + +Pair time (%) = 1.08079 (29.2708) +Neigh time (%) = 0.286304 (7.75391) +Comm time (%) = 0.855729 (23.1756) +Outpt time (%) = 0.000957787 (0.0259396) +Other time (%) = 1.4686 (39.7738) + +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 + +Please see the log.cite file for references relevant to this simulation + diff --git a/examples/comb/log.comb.Cu.1Feb14.linux.1 b/examples/comb/log.comb.Cu.1Feb14.linux.1 new file mode 100644 index 000000000..6e328fcb9 --- /dev/null +++ b/examples/comb/log.comb.Cu.1Feb14.linux.1 @@ -0,0 +1,76 @@ +LAMMPS (1 Feb 2014) +# 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 2 all image 10 image.*.jpg element element # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 2 element Cu + +#dump 3 all movie 10 movie.mpg element element # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 2 element Cu + +run 10 +Memory usage per processor = 5.13167 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 0.180117 on 1 procs for 10 steps with 256 atoms + +Pair time (%) = 0.179547 (99.6834) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000333071 (0.184919) +Outpt time (%) = 0.000129461 (0.0718762) +Other time (%) = 0.000107765 (0.0598306) + +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.1Feb14.linux.4 b/examples/comb/log.comb.Cu.1Feb14.linux.4 new file mode 100644 index 000000000..4ee0d43d2 --- /dev/null +++ b/examples/comb/log.comb.Cu.1Feb14.linux.4 @@ -0,0 +1,76 @@ +LAMMPS (1 Feb 2014) +# 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 2 all image 10 image.*.jpg element element # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 2 element Cu + +#dump 3 all movie 10 movie.mpg element element # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 2 element Cu + +run 10 +Memory usage per processor = 4.62535 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 0.0488312 on 4 procs for 10 steps with 256 atoms + +Pair time (%) = 0.0467316 (95.7003) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0016737 (3.42752) +Outpt time (%) = 0.000292957 (0.599938) +Other time (%) = 0.000132918 (0.2722) + +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.1Feb14.linux.1 b/examples/comb/log.comb.Cu2O.elastic.1Feb14.linux.1 new file mode 100644 index 000000000..2818739e2 --- /dev/null +++ b/examples/comb/log.comb.Cu2O.elastic.1Feb14.linux.1 @@ -0,0 +1,316 @@ +LAMMPS (1 Feb 2014) +# 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 + reading atoms ... + 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 = 11.5578 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 0.302742 on 1 procs for 2 steps with 1296 atoms + +Pair time (%) = 0.102108 (33.7277) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000131845 (0.0435504) +Outpt time (%) = 4.91142e-05 (0.0162231) +Other time (%) = 0.200453 (66.2125) + +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 = 12.8548 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 0.72283983 -1.4456797 25.59438 25.59438 25.59438 16766.169 + 4 0.9975671 -3.8453323 -3.8454611 -0.98046852 -2.8649926 0.72283983 -1.4456797 25.59438 25.59438 25.59438 16766.169 +Loop time of 1.30625 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 -3.84546110755 + Force two-norm initial, final = 14.2445 25.7656 + Force max component initial, final = 8.22308 14.8753 + Final line search alpha, max atom move = 1.64125e-08 2.4414e-07 + Iterations, force evaluations = 2 14 + +Pair time (%) = 0.772175 (59.1137) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000988007 (0.0756367) +Outpt time (%) = 2.5034e-05 (0.00191647) +Other time (%) = 0.533065 (40.8087) + +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 = 11.7345 Mbytes +Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume + 4 0.9975671 -3.8453323 -3.8454611 -0.98046852 -2.8649926 0.72283983 -1.4456797 25.59438 25.59438 25.59438 16766.169 + 5 0.9945563 -3.8453323 -3.8454607 -0.98046814 -2.8649926 0.72284124 -1.4456825 25.59438 25.59438 25.59438 16766.169 +Loop time of 0.169246 on 1 procs for 1 steps with 1296 atoms + +Pair time (%) = 0.0514591 (30.4049) +Neigh time (%) = 0 (0) +Comm time (%) = 6.58035e-05 (0.0388804) +Outpt time (%) = 2.40803e-05 (0.014228) +Other time (%) = 0.117697 (69.542) + +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:665) +run 10 +Memory usage per processor = 8.71237 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 -57057.987 -66762.08 -48486.839 + 6 25.594636 25.59438 25.59438 0 0 0 -23809505 -23809514 -23809500 -57057.987 -66762.08 -48486.839 + 7 25.594892 25.59438 25.59438 0 0 0 -23480575 -23788468 -23788455 -57056.844 -66760.744 -48482.078 + 8 25.595148 25.59438 25.59438 0 0 0 -23151645 -23767428 -23767415 -57055.702 -66759.409 -48477.317 + 9 25.595404 25.59438 25.59438 0 0 0 -22822715 -23746393 -23746380 -57054.56 -66758.075 -48472.557 + 10 25.59566 25.59438 25.59438 0 0 0 -22493785 -23725364 -23725351 -57053.418 -66756.741 -48467.797 + 11 25.595916 25.59438 25.59438 0 0 0 -22164855 -23704340 -23704327 -57052.278 -66755.407 -48463.036 + 12 25.596172 25.59438 25.59438 0 0 0 -21835925 -23683322 -23683309 -57051.137 -66754.073 -48458.277 + 13 25.596428 25.59438 25.59438 0 0 0 -21506996 -23662310 -23662296 -57049.997 -66752.739 -48453.517 + 14 25.596684 25.59438 25.59438 0 0 0 -21178067 -23641302 -23641289 -57048.858 -66751.404 -48448.758 + 15 25.59694 25.59438 25.59438 0 0 0 -20849138 -23620300 -23620287 -57047.718 -66750.07 -48443.999 +Loop time of 0.623819 on 1 procs for 10 steps with 1296 atoms + +Pair time (%) = 0.619949 (99.3796) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000663996 (0.10644) +Outpt time (%) = 0.00292301 (0.468567) +Other time (%) = 0.000283003 (0.0453662) + +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 = 9.22946 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 -57046.578 -66748.736 -48439.241 + 16 25.59694 25.59438 25.594636 0 0 0 -20520209 -23599304 -23599291 -57046.578 -66748.736 -48439.241 + 17 25.59694 25.59438 25.594892 0 0 0 -20499216 -23578254 -23270413 -57040.979 -66747.401 -48438.271 + 18 25.59694 25.59438 25.595148 0 0 0 -20478228 -23557209 -22941536 -57035.38 -66746.066 -48437.301 + 19 25.59694 25.59438 25.595404 0 0 0 -20457246 -23536169 -22612658 -57029.782 -66744.731 -48436.331 + 20 25.59694 25.59438 25.59566 0 0 0 -20436270 -23515135 -22283781 -57024.183 -66743.396 -48435.361 + 21 25.59694 25.59438 25.595916 0 0 0 -20415299 -23494106 -21954904 -57018.585 -66742.061 -48434.392 + 22 25.59694 25.59438 25.596172 0 0 0 -20394333 -23473083 -21626027 -57012.986 -66740.726 -48433.423 + 23 25.59694 25.59438 25.596428 0 0 0 -20373373 -23452065 -21297150 -57007.388 -66739.391 -48432.453 + 24 25.59694 25.59438 25.596684 0 0 0 -20352419 -23431053 -20968274 -57001.79 -66738.056 -48431.485 + 25 25.59694 25.59438 25.59694 0 0 0 -20331470 -23410046 -20639397 -56996.192 -66736.721 -48430.516 +Loop time of 0.623835 on 1 procs for 10 steps with 1296 atoms + +Pair time (%) = 0.620008 (99.3865) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000666618 (0.106858) +Outpt time (%) = 0.00287819 (0.46137) +Other time (%) = 0.000282288 (0.0452504) + +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 = 9.74655 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 -56990.594 -66735.386 -48429.546 + 26 25.59694 25.59438 25.59694 0 0 5.1193879e-07 -20310526 -23389045 -20310521 -56990.594 -66735.386 -48429.546 + 27 25.59694 25.59438 25.59694 0 0 1.0238776e-06 -20310526 -23389045 -20310521 -56990.588 -66735.38 -48165.079 + 28 25.59694 25.59438 25.59694 0 0 1.5358164e-06 -20310526 -23389045 -20310521 -56990.582 -66735.374 -47900.611 + 29 25.59694 25.59438 25.59694 0 0 2.0477552e-06 -20310526 -23389045 -20310521 -56990.577 -66735.368 -47636.143 + 30 25.59694 25.59438 25.59694 0 0 2.559694e-06 -20310526 -23389045 -20310521 -56990.571 -66735.362 -47371.676 + 31 25.59694 25.59438 25.59694 0 0 3.0716328e-06 -20310526 -23389045 -20310521 -56990.565 -66735.356 -47107.208 + 32 25.59694 25.59438 25.59694 0 0 3.5835716e-06 -20310526 -23389045 -20310521 -56990.56 -66735.35 -46842.74 + 33 25.59694 25.59438 25.59694 0 0 4.0955103e-06 -20310526 -23389045 -20310521 -56990.554 -66735.344 -46578.272 + 34 25.59694 25.59438 25.59694 0 0 4.6074491e-06 -20310526 -23389045 -20310521 -56990.548 -66735.338 -46313.805 + 35 25.59694 25.59438 25.59694 0 0 5.1193879e-06 -20310526 -23389045 -20310521 -56990.542 -66735.332 -46049.337 +Loop time of 0.624007 on 1 procs for 10 steps with 1296 atoms + +Pair time (%) = 0.620168 (99.3848) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000666857 (0.106867) +Outpt time (%) = 0.00289488 (0.463918) +Other time (%) = 0.000277042 (0.0443973) + +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 = 10.2636 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 -56990.537 -66735.326 -45784.869 + 36 25.59694 25.59438 25.59694 5.118876e-07 0 5.1193879e-06 -20310526 -23389045 -20310521 -56990.537 -66735.326 -45784.869 + 37 25.59694 25.59438 25.59694 1.0237752e-06 0 5.1193879e-06 -20310526 -23389045 -20310521 -56726.131 -66735.322 -45784.862 + 38 25.59694 25.59438 25.59694 1.5356628e-06 0 5.1193879e-06 -20310526 -23389045 -20310521 -56461.725 -66735.318 -45784.855 + 39 25.59694 25.59438 25.59694 2.0475504e-06 0 5.1193879e-06 -20310526 -23389045 -20310521 -56197.318 -66735.314 -45784.848 + 40 25.59694 25.59438 25.59694 2.559438e-06 0 5.1193879e-06 -20310526 -23389045 -20310521 -55932.912 -66735.31 -45784.841 + 41 25.59694 25.59438 25.59694 3.0713256e-06 0 5.1193879e-06 -20310526 -23389045 -20310521 -55668.506 -66735.306 -45784.834 + 42 25.59694 25.59438 25.59694 3.5832132e-06 0 5.1193879e-06 -20310526 -23389045 -20310521 -55404.1 -66735.302 -45784.827 + 43 25.59694 25.59438 25.59694 4.0951008e-06 0 5.1193879e-06 -20310526 -23389045 -20310521 -55139.694 -66735.298 -45784.82 + 44 25.59694 25.59438 25.59694 4.6069884e-06 0 5.1193879e-06 -20310526 -23389045 -20310521 -54875.288 -66735.294 -45784.813 + 45 25.59694 25.59438 25.59694 5.118876e-06 0 5.1193879e-06 -20310526 -23389045 -20310521 -54610.882 -66735.29 -45784.806 +Loop time of 0.623936 on 1 procs for 10 steps with 1296 atoms + +Pair time (%) = 0.620081 (99.3821) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000681162 (0.109172) +Outpt time (%) = 0.00288105 (0.461754) +Other time (%) = 0.000293016 (0.0469626) + +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.1Feb14.linux.4 b/examples/comb/log.comb.Cu2O.elastic.1Feb14.linux.4 new file mode 100644 index 000000000..3e71d6c1c --- /dev/null +++ b/examples/comb/log.comb.Cu2O.elastic.1Feb14.linux.4 @@ -0,0 +1,316 @@ +LAMMPS (1 Feb 2014) +# 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 + reading atoms ... + 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 = 6.52912 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 0.079618 on 4 procs for 2 steps with 1296 atoms + +Pair time (%) = 0.0258412 (32.4565) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000640452 (0.804406) +Outpt time (%) = 7.51615e-05 (0.0944026) +Other time (%) = 0.0530612 (66.6447) + +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 = 7.71427 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 0.72283983 -1.4456797 25.59438 25.59438 25.59438 16766.169 + 4 0.9975671 -3.8453323 -3.8454611 -0.98046852 -2.8649926 0.72283983 -1.4456797 25.59438 25.59438 25.59438 16766.169 +Loop time of 0.349189 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 -3.84546110755 + Force two-norm initial, final = 14.2445 25.7656 + Force max component initial, final = 8.22308 14.8753 + Final line search alpha, max atom move = 1.64125e-08 2.4414e-07 + Iterations, force evaluations = 2 14 + +Pair time (%) = 0.20012 (57.31) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00572902 (1.64066) +Outpt time (%) = 4.15444e-05 (0.0118974) +Other time (%) = 0.143298 (41.0374) + +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 = 6.68714 Mbytes +Step Temp TotEng PotEng E_vdwl E_coul q1 q2 Lx Ly Lz Volume + 4 0.9975671 -3.8453323 -3.8454611 -0.98046852 -2.8649926 0.72283983 -1.4456797 25.59438 25.59438 25.59438 16766.169 + 5 0.9945563 -3.8453323 -3.8454607 -0.98046814 -2.8649926 0.72284124 -1.4456825 25.59438 25.59438 25.59438 16766.169 +Loop time of 0.0451097 on 4 procs for 1 steps with 1296 atoms + +Pair time (%) = 0.013331 (29.5524) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000361264 (0.800855) +Outpt time (%) = 3.72529e-05 (0.0825828) +Other time (%) = 0.0313802 (69.5642) + +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:665) +run 10 +Memory usage per processor = 5.93235 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 -57057.987 -66762.08 -48486.839 + 6 25.594636 25.59438 25.59438 0 0 0 -23809505 -23809514 -23809500 -57057.987 -66762.08 -48486.839 + 7 25.594892 25.59438 25.59438 0 0 0 -23480575 -23788468 -23788455 -57056.844 -66760.744 -48482.078 + 8 25.595148 25.59438 25.59438 0 0 0 -23151645 -23767428 -23767415 -57055.702 -66759.409 -48477.317 + 9 25.595404 25.59438 25.59438 0 0 0 -22822715 -23746393 -23746380 -57054.56 -66758.075 -48472.557 + 10 25.59566 25.59438 25.59438 0 0 0 -22493785 -23725364 -23725351 -57053.418 -66756.741 -48467.797 + 11 25.595916 25.59438 25.59438 0 0 0 -22164855 -23704340 -23704327 -57052.278 -66755.407 -48463.036 + 12 25.596172 25.59438 25.59438 0 0 0 -21835925 -23683322 -23683309 -57051.137 -66754.073 -48458.277 + 13 25.596428 25.59438 25.59438 0 0 0 -21506996 -23662310 -23662296 -57049.997 -66752.739 -48453.517 + 14 25.596684 25.59438 25.59438 0 0 0 -21178067 -23641302 -23641289 -57048.858 -66751.404 -48448.758 + 15 25.59694 25.59438 25.59438 0 0 0 -20849138 -23620300 -23620287 -57047.718 -66750.07 -48443.999 +Loop time of 0.168408 on 4 procs for 10 steps with 1296 atoms + +Pair time (%) = 0.161152 (95.6913) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0040102 (2.38124) +Outpt time (%) = 0.00308657 (1.83279) +Other time (%) = 0.000159502 (0.0947117) + +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 = 6.40641 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 -57046.578 -66748.736 -48439.241 + 16 25.59694 25.59438 25.594636 0 0 0 -20520209 -23599304 -23599291 -57046.578 -66748.736 -48439.241 + 17 25.59694 25.59438 25.594892 0 0 0 -20499216 -23578254 -23270413 -57040.979 -66747.401 -48438.271 + 18 25.59694 25.59438 25.595148 0 0 0 -20478228 -23557209 -22941536 -57035.38 -66746.066 -48437.301 + 19 25.59694 25.59438 25.595404 0 0 0 -20457246 -23536169 -22612658 -57029.782 -66744.731 -48436.331 + 20 25.59694 25.59438 25.59566 0 0 0 -20436270 -23515135 -22283781 -57024.183 -66743.396 -48435.361 + 21 25.59694 25.59438 25.595916 0 0 0 -20415299 -23494106 -21954904 -57018.585 -66742.061 -48434.392 + 22 25.59694 25.59438 25.596172 0 0 0 -20394333 -23473083 -21626027 -57012.986 -66740.726 -48433.423 + 23 25.59694 25.59438 25.596428 0 0 0 -20373373 -23452065 -21297150 -57007.388 -66739.391 -48432.453 + 24 25.59694 25.59438 25.596684 0 0 0 -20352419 -23431053 -20968274 -57001.79 -66738.056 -48431.485 + 25 25.59694 25.59438 25.59694 0 0 0 -20331470 -23410046 -20639397 -56996.192 -66736.721 -48430.516 +Loop time of 0.168435 on 4 procs for 10 steps with 1296 atoms + +Pair time (%) = 0.161198 (95.7033) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00402051 (2.38698) +Outpt time (%) = 0.00305879 (1.81601) +Other time (%) = 0.000157833 (0.0937056) + +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 = 6.88047 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 -56990.594 -66735.386 -48429.546 + 26 25.59694 25.59438 25.59694 0 0 5.1193879e-07 -20310526 -23389045 -20310521 -56990.594 -66735.386 -48429.546 + 27 25.59694 25.59438 25.59694 0 0 1.0238776e-06 -20310526 -23389045 -20310521 -56990.588 -66735.38 -48165.079 + 28 25.59694 25.59438 25.59694 0 0 1.5358164e-06 -20310526 -23389045 -20310521 -56990.582 -66735.374 -47900.611 + 29 25.59694 25.59438 25.59694 0 0 2.0477552e-06 -20310526 -23389045 -20310521 -56990.577 -66735.368 -47636.143 + 30 25.59694 25.59438 25.59694 0 0 2.559694e-06 -20310526 -23389045 -20310521 -56990.571 -66735.362 -47371.676 + 31 25.59694 25.59438 25.59694 0 0 3.0716328e-06 -20310526 -23389045 -20310521 -56990.565 -66735.356 -47107.208 + 32 25.59694 25.59438 25.59694 0 0 3.5835716e-06 -20310526 -23389045 -20310521 -56990.56 -66735.35 -46842.74 + 33 25.59694 25.59438 25.59694 0 0 4.0955103e-06 -20310526 -23389045 -20310521 -56990.554 -66735.344 -46578.272 + 34 25.59694 25.59438 25.59694 0 0 4.6074491e-06 -20310526 -23389045 -20310521 -56990.548 -66735.338 -46313.805 + 35 25.59694 25.59438 25.59694 0 0 5.1193879e-06 -20310526 -23389045 -20310521 -56990.542 -66735.332 -46049.337 +Loop time of 0.168295 on 4 procs for 10 steps with 1296 atoms + +Pair time (%) = 0.161186 (95.776) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0039618 (2.35408) +Outpt time (%) = 0.0029906 (1.777) +Other time (%) = 0.000156462 (0.0929689) + +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 = 7.35453 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 -56990.537 -66735.326 -45784.869 + 36 25.59694 25.59438 25.59694 5.118876e-07 0 5.1193879e-06 -20310526 -23389045 -20310521 -56990.537 -66735.326 -45784.869 + 37 25.59694 25.59438 25.59694 1.0237752e-06 0 5.1193879e-06 -20310526 -23389045 -20310521 -56726.131 -66735.322 -45784.862 + 38 25.59694 25.59438 25.59694 1.5356628e-06 0 5.1193879e-06 -20310526 -23389045 -20310521 -56461.725 -66735.318 -45784.855 + 39 25.59694 25.59438 25.59694 2.0475504e-06 0 5.1193879e-06 -20310526 -23389045 -20310521 -56197.318 -66735.314 -45784.848 + 40 25.59694 25.59438 25.59694 2.559438e-06 0 5.1193879e-06 -20310526 -23389045 -20310521 -55932.912 -66735.31 -45784.841 + 41 25.59694 25.59438 25.59694 3.0713256e-06 0 5.1193879e-06 -20310526 -23389045 -20310521 -55668.506 -66735.306 -45784.834 + 42 25.59694 25.59438 25.59694 3.5832132e-06 0 5.1193879e-06 -20310526 -23389045 -20310521 -55404.1 -66735.302 -45784.827 + 43 25.59694 25.59438 25.59694 4.0951008e-06 0 5.1193879e-06 -20310526 -23389045 -20310521 -55139.694 -66735.298 -45784.82 + 44 25.59694 25.59438 25.59694 4.6069884e-06 0 5.1193879e-06 -20310526 -23389045 -20310521 -54875.288 -66735.294 -45784.813 + 45 25.59694 25.59438 25.59694 5.118876e-06 0 5.1193879e-06 -20310526 -23389045 -20310521 -54610.882 -66735.29 -45784.806 +Loop time of 0.16841 on 4 procs for 10 steps with 1296 atoms + +Pair time (%) = 0.161244 (95.7444) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00396228 (2.35275) +Outpt time (%) = 0.00304365 (1.80728) +Other time (%) = 0.000160992 (0.0955951) + +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.HfO2.1Feb14.linux.1 b/examples/comb/log.comb.HfO2.1Feb14.linux.1 new file mode 100644 index 000000000..25b2c38b3 --- /dev/null +++ b/examples/comb/log.comb.HfO2.1Feb14.linux.1 @@ -0,0 +1,185 @@ +LAMMPS (1 Feb 2014) +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 + reading atoms ... + 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 = 11.9784 Mbytes +Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2 + 0 0 -9.4477472 -9.4477472 5.2079787 -14.655726 -34059.556 17627.802 25.642 25.957 26.4845 -4.46691 3.6 -1.8 + 1 0.044670898 -9.4477472 -9.4477529 5.207976 -14.655729 -34064.435 17627.802 25.642 25.957 26.4845 -4.46691 3.6 -1.8 +Loop time of 0.121151 on 1 procs for 1 steps with 1500 atoms + +Pair time (%) = 0.120976 (99.8556) +Neigh time (%) = 0 (0) +Comm time (%) = 8.29697e-05 (0.0684845) +Outpt time (%) = 3.09944e-05 (0.0255833) +Other time (%) = 6.10352e-05 (0.0503794) + +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 = 17.2999 Mbytes +Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2 + 1 0.044670898 -9.4477472 -9.4477529 5.207976 -14.655729 -34064.435 17627.802 25.642 25.957 26.4845 -4.46691 3.3566023 -1.6783011 + 2 0.17033122 -10.093906 -10.093928 2.6584859 -12.752413 -258416.14 17627.802 25.642 25.957 26.4845 -4.46691 3.3566023 -1.6783011 + 3 0.37132596 -10.093907 -10.093955 2.658471 -12.752426 -258451.18 17627.802 25.642 25.957 26.4845 -4.46691 3.3566023 -1.6783011 + 4 0.65401191 -10.093909 -10.093993 2.6584487 -12.752442 -258502.27 17627.802 25.642 25.957 26.4845 -4.46691 3.3566023 -1.6783011 + 5 1.0182646 -10.093912 -10.094043 2.6584191 -12.752462 -258569.36 17627.802 25.642 25.957 26.4845 -4.46691 3.3566023 -1.6783011 + 6 1.4639339 -10.093916 -10.094105 2.6583821 -12.752487 -258652.41 17627.802 25.642 25.957 26.4845 -4.46691 3.3566023 -1.6783011 +Loop time of 0.836291 on 1 procs for 5 steps with 1500 atoms + +Pair time (%) = 0.606207 (72.4875) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000421047 (0.050347) +Outpt time (%) = 0.000165939 (0.0198423) +Other time (%) = 0.229497 (27.4423) + +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 + +# should minimize to higher tolerance in practice + +#minimize 1.0e-12 1.0e-18 1000 10000 +minimize 1.0e-4 1.0e-6 1000 10000 +WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173) +Memory usage per processor = 18.7762 Mbytes +Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2 + 6 1.4639339 -10.093916 -10.094105 2.6583821 -12.752487 -258652.41 17627.802 25.642 25.957 26.4845 -4.46691 3.3566023 -1.6783011 + 7 1.4639339 -10.094807 -10.094996 2.6556904 -12.750686 -259455.34 17620.43 25.636872 25.952673 26.483135 -4.4666797 3.3563361 -1.6781681 +Loop time of 0.471877 on 1 procs for 1 steps with 1500 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -10.0941049618 -10.0941049618 -10.0949959801 + Force two-norm initial, final = 5418.49 5437.46 + Force max component initial, final = 4082.68 4098.38 + Final line search alpha, max atom move = 4.89874e-08 0.000200769 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.242309 (51.35) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000167131 (0.0354184) +Outpt time (%) = 0 (0) +Other time (%) = 0.229401 (48.6146) + +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 +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 2 all image 10 image.*.jpg element element # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 2 element Hf O + +#dump 3 all movie 10 movie.mpg element element # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 2 element Hf O + +velocity all create 300.1 2398378 +run 10 +Memory usage per processor = 17.2999 Mbytes +Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2 + 7 300.1 -10.056231 -10.094996 2.6556904 -12.750686 -255947.73 17620.43 25.636872 25.952673 26.483135 -4.4666797 3.3563361 -1.6781681 + 8 300.1 -10.056231 -10.094996 2.6556904 -12.750686 -255947.73 17620.43 25.636872 25.952673 26.483135 -4.4666797 3.3563361 -1.6781681 + 9 300.1 -10.056231 -10.094996 2.6556904 -12.750686 -255947.73 17620.43 25.636872 25.952673 26.483135 -4.4666797 3.3563361 -1.6781681 + 10 300.1 -10.056231 -10.094996 2.6556904 -12.750686 -255947.73 17620.43 25.636872 25.952673 26.483135 -4.4666797 3.3563361 -1.6781681 + 11 300.1 -10.056231 -10.094996 2.6556904 -12.750686 -255947.73 17620.43 25.636872 25.952673 26.483135 -4.4666797 3.3563361 -1.6781681 + 12 300.1 -10.056231 -10.094996 2.6556904 -12.750686 -255947.73 17620.43 25.636872 25.952673 26.483135 -4.4666797 3.3563361 -1.6781681 + 13 300.1 -10.056231 -10.094996 2.6556904 -12.750686 -255947.73 17620.43 25.636872 25.952673 26.483135 -4.4666797 3.3563361 -1.6781681 + 14 300.1 -10.056231 -10.094996 2.6556904 -12.750686 -255947.73 17620.43 25.636872 25.952673 26.483135 -4.4666797 3.3563361 -1.6781681 + 15 300.1 -10.056231 -10.094996 2.6556904 -12.750686 -255947.73 17620.43 25.636872 25.952673 26.483135 -4.4666797 3.3563361 -1.6781681 + 16 300.1 -10.056231 -10.094996 2.6556904 -12.750686 -255947.73 17620.43 25.636872 25.952673 26.483135 -4.4666797 3.3563361 -1.6781681 + 17 300.1 -10.056231 -10.094996 2.6556904 -12.750686 -255947.73 17620.43 25.636872 25.952673 26.483135 -4.4666797 3.3563361 -1.6781681 +Loop time of 1.66905 on 1 procs for 10 steps with 1500 atoms + +Pair time (%) = 1.20968 (72.4776) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000833511 (0.0499394) +Outpt time (%) = 0.000306129 (0.0183416) +Other time (%) = 0.458222 (27.4542) + +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 diff --git a/examples/comb/log.comb.HfO2.1Feb14.linux.4 b/examples/comb/log.comb.HfO2.1Feb14.linux.4 new file mode 100644 index 000000000..3c2650300 --- /dev/null +++ b/examples/comb/log.comb.HfO2.1Feb14.linux.4 @@ -0,0 +1,185 @@ +LAMMPS (1 Feb 2014) +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 + reading atoms ... + 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 = 5.22718 Mbytes +Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2 + 0 0 -9.4477472 -9.4477472 5.2079787 -14.655726 -34059.556 17627.802 25.642 25.957 26.4845 -4.46691 3.6 -1.8 + 1 0.044670898 -9.4477472 -9.4477529 5.207976 -14.655729 -34064.435 17627.802 25.642 25.957 26.4845 -4.46691 3.6 -1.8 +Loop time of 0.0313838 on 4 procs for 1 steps with 1500 atoms + +Pair time (%) = 0.0305235 (97.2589) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000760198 (2.42226) +Outpt time (%) = 4.77433e-05 (0.152127) +Other time (%) = 5.23329e-05 (0.166751) + +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 = 6.92136 Mbytes +Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2 + 1 0.044670898 -9.4477472 -9.4477529 5.207976 -14.655729 -34064.435 17627.802 25.642 25.957 26.4845 -4.46691 3.3566023 -1.6783011 + 2 0.17033122 -10.093906 -10.093928 2.6584859 -12.752413 -258416.14 17627.802 25.642 25.957 26.4845 -4.46691 3.3566023 -1.6783011 + 3 0.37132596 -10.093907 -10.093955 2.658471 -12.752426 -258451.18 17627.802 25.642 25.957 26.4845 -4.46691 3.3566023 -1.6783011 + 4 0.65401191 -10.093909 -10.093993 2.6584487 -12.752442 -258502.27 17627.802 25.642 25.957 26.4845 -4.46691 3.3566023 -1.6783011 + 5 1.0182646 -10.093912 -10.094043 2.6584191 -12.752462 -258569.36 17627.802 25.642 25.957 26.4845 -4.46691 3.3566023 -1.6783011 + 6 1.4639339 -10.093916 -10.094105 2.6583821 -12.752487 -258652.41 17627.802 25.642 25.957 26.4845 -4.46691 3.3566023 -1.6783011 +Loop time of 0.215946 on 4 procs for 5 steps with 1500 atoms + +Pair time (%) = 0.152745 (70.7329) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00467187 (2.16344) +Outpt time (%) = 0.000242293 (0.112201) +Other time (%) = 0.058287 (26.9915) + +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 + +# should minimize to higher tolerance in practice + +#minimize 1.0e-12 1.0e-18 1000 10000 +minimize 1.0e-4 1.0e-6 1000 10000 +WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173) +Memory usage per processor = 7.6363 Mbytes +Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2 + 6 1.4639339 -10.093916 -10.094105 2.6583821 -12.752487 -258652.41 17627.802 25.642 25.957 26.4845 -4.46691 3.3566023 -1.6783011 + 7 1.4639339 -10.094807 -10.094996 2.6556904 -12.750686 -259455.34 17620.43 25.636872 25.952673 26.483135 -4.4666797 3.3563361 -1.6781681 +Loop time of 0.121192 on 4 procs for 1 steps with 1500 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -10.0941049618 -10.0941049618 -10.0949959801 + Force two-norm initial, final = 5418.49 5437.46 + Force max component initial, final = 4082.68 4098.38 + Final line search alpha, max atom move = 4.89874e-08 0.000200769 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.0610258 (50.3547) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00184089 (1.51899) +Outpt time (%) = 0 (0) +Other time (%) = 0.0583253 (48.1264) + +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 +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 2 all image 10 image.*.jpg element element # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 2 element Hf O + +#dump 3 all movie 10 movie.mpg element element # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 2 element Hf O + +velocity all create 300.1 2398378 +run 10 +Memory usage per processor = 6.92136 Mbytes +Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2 + 7 300.1 -10.056231 -10.094996 2.6556904 -12.750686 -255947.73 17620.43 25.636872 25.952673 26.483135 -4.4666797 3.3563361 -1.6781681 + 8 300.1 -10.056231 -10.094996 2.6556904 -12.750686 -255947.73 17620.43 25.636872 25.952673 26.483135 -4.4666797 3.3563361 -1.6781681 + 9 300.1 -10.056231 -10.094996 2.6556904 -12.750686 -255947.73 17620.43 25.636872 25.952673 26.483135 -4.4666797 3.3563361 -1.6781681 + 10 300.1 -10.056231 -10.094996 2.6556904 -12.750686 -255947.73 17620.43 25.636872 25.952673 26.483135 -4.4666797 3.3563361 -1.6781681 + 11 300.1 -10.056231 -10.094996 2.6556904 -12.750686 -255947.73 17620.43 25.636872 25.952673 26.483135 -4.4666797 3.3563361 -1.6781681 + 12 300.1 -10.056231 -10.094996 2.6556904 -12.750686 -255947.73 17620.43 25.636872 25.952673 26.483135 -4.4666797 3.3563361 -1.6781681 + 13 300.1 -10.056231 -10.094996 2.6556904 -12.750686 -255947.73 17620.43 25.636872 25.952673 26.483135 -4.4666797 3.3563361 -1.6781681 + 14 300.1 -10.056231 -10.094996 2.6556904 -12.750686 -255947.73 17620.43 25.636872 25.952673 26.483135 -4.4666797 3.3563361 -1.6781681 + 15 300.1 -10.056231 -10.094996 2.6556904 -12.750686 -255947.73 17620.43 25.636872 25.952673 26.483135 -4.4666797 3.3563361 -1.6781681 + 16 300.1 -10.056231 -10.094996 2.6556904 -12.750686 -255947.73 17620.43 25.636872 25.952673 26.483135 -4.4666797 3.3563361 -1.6781681 + 17 300.1 -10.056231 -10.094996 2.6556904 -12.750686 -255947.73 17620.43 25.636872 25.952673 26.483135 -4.4666797 3.3563361 -1.6781681 +Loop time of 0.431377 on 4 procs for 10 steps with 1500 atoms + +Pair time (%) = 0.305476 (70.8142) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00917089 (2.12596) +Outpt time (%) = 0.000487924 (0.113108) +Other time (%) = 0.116242 (26.9467) + +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 diff --git a/examples/comb/log.comb.Si.1Feb14.linux.1 b/examples/comb/log.comb.Si.1Feb14.linux.1 new file mode 100644 index 000000000..22f31468e --- /dev/null +++ b/examples/comb/log.comb.Si.1Feb14.linux.1 @@ -0,0 +1,76 @@ +LAMMPS (1 Feb 2014) +# 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 2 all image 10 image.*.jpg element element # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 2 element Si + +#dump 3 all movie 10 movie.mpg element element # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 2 element Si + +run 10 +Memory usage per processor = 5.5122 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 0.134541 on 1 procs for 10 steps with 512 atoms + +Pair time (%) = 0.13386 (99.4939) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000366688 (0.272547) +Outpt time (%) = 0.000138283 (0.102781) +Other time (%) = 0.000175953 (0.13078) + +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.1Feb14.linux.4 b/examples/comb/log.comb.Si.1Feb14.linux.4 new file mode 100644 index 000000000..859af6076 --- /dev/null +++ b/examples/comb/log.comb.Si.1Feb14.linux.4 @@ -0,0 +1,76 @@ +LAMMPS (1 Feb 2014) +# 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 2 all image 10 image.*.jpg element element # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 2 element Si + +#dump 3 all movie 10 movie.mpg element element # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 2 element Si + +run 10 +Memory usage per processor = 4.66323 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 0.0370951 on 4 procs for 10 steps with 512 atoms + +Pair time (%) = 0.034411 (92.7644) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00227368 (6.12933) +Outpt time (%) = 0.000264704 (0.713583) +Other time (%) = 0.000145674 (0.392704) + +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.1Feb14.linux.1 b/examples/comb/log.comb.Si.elastic.1Feb14.linux.1 new file mode 100644 index 000000000..19c17143a --- /dev/null +++ b/examples/comb/log.comb.Si.elastic.1Feb14.linux.1 @@ -0,0 +1,274 @@ +LAMMPS (1 Feb 2014) +# 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 = 6.19884 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 0.229516 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 (%) = 0.22687 (98.8473) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000636816 (0.27746) +Outpt time (%) = 1.88351e-05 (0.00820643) +Other time (%) = 0.00199008 (0.867077) + +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 = 5.20702 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 0.0133381 on 1 procs for 1 steps with 512 atoms + +Pair time (%) = 0.0132809 (99.571) +Neigh time (%) = 0 (0) +Comm time (%) = 3.91006e-05 (0.29315) +Outpt time (%) = 1.00136e-05 (0.0750751) +Other time (%) = 8.10623e-06 (0.0607751) + +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:665) +run 10 +Memory usage per processor = 5.66478 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 0.159919 on 1 procs for 10 steps with 512 atoms + +Pair time (%) = 0.157728 (98.63) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000384331 (0.240328) +Outpt time (%) = 0.00167108 (1.04495) +Other time (%) = 0.000135422 (0.0846815) + +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 = 6.12255 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 0.160066 on 1 procs for 10 steps with 512 atoms + +Pair time (%) = 0.157902 (98.6478) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000381947 (0.238618) +Outpt time (%) = 0.00164986 (1.03074) +Other time (%) = 0.000132561 (0.0828164) + +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 = 6.58031 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 0.15999 on 1 procs for 10 steps with 512 atoms + +Pair time (%) = 0.157806 (98.635) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000383854 (0.239924) +Outpt time (%) = 0.0016675 (1.04225) +Other time (%) = 0.000132561 (0.0828556) + +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 = 7.03807 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 0.16096 on 1 procs for 10 steps with 512 atoms + +Pair time (%) = 0.158687 (98.5875) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000389814 (0.242181) +Outpt time (%) = 0.00174046 (1.0813) +Other time (%) = 0.00014329 (0.0890217) + +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.1Feb14.linux.4 b/examples/comb/log.comb.Si.elastic.1Feb14.linux.4 new file mode 100644 index 000000000..0923be479 --- /dev/null +++ b/examples/comb/log.comb.Si.elastic.1Feb14.linux.4 @@ -0,0 +1,274 @@ +LAMMPS (1 Feb 2014) +# 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 = 5.35368 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 0.0760608 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 (%) = 0.0578517 (76.0599) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0166439 (21.8823) +Outpt time (%) = 3.75509e-05 (0.0493696) +Other time (%) = 0.00152761 (2.0084) + +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 = 4.36186 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 0.00442469 on 4 procs for 1 steps with 512 atoms + +Pair time (%) = 0.00335443 (75.8116) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00102764 (23.2252) +Outpt time (%) = 2.20537e-05 (0.498424) +Other time (%) = 2.05636e-05 (0.464747) + +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:665) +run 10 +Memory usage per processor = 4.81962 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 3.2585718e-06 8.1180987e-07 4.0306446e-06 + 5 21.728291 21.728073 21.728073 0 0 0 217976.4 217976.4 217976.4 2.5758786e-06 1.8749159e-06 3.2724054e-06 + 6 21.728508 21.728073 21.728073 0 0 0 364177.1 295296.39 295296.39 1.1168843e-07 -1.1628767e-06 4.899012e-06 + 7 21.728725 21.728073 21.728073 0 0 0 510377.09 372612.84 372612.84 3.802339e-06 2.2938022e-06 3.4583539e-06 + 8 21.728942 21.728073 21.728073 0 0 0 656576.36 449925.76 449925.76 3.6215267e-06 1.8435613e-06 -7.4389779e-07 + 9 21.72916 21.728073 21.728073 0 0 0 802774.92 527235.13 527235.13 -5.064601e-06 -6.209123e-06 4.5628869e-07 + 10 21.729377 21.728073 21.728073 0 0 0 948972.76 604540.97 604540.97 3.2041932e-06 1.4500411e-06 5.5267226e-07 + 11 21.729594 21.728073 21.728073 0 0 0 1095169.9 681843.26 681843.26 3.1624105e-06 1.8235057e-06 7.871368e-07 + 12 21.729811 21.728073 21.728073 0 0 0 1241366.3 759142.02 759142.02 2.4485703e-06 1.2810688e-06 2.6866887e-09 + 13 21.730029 21.728073 21.728073 0 0 0 1387562 836437.23 836437.23 3.6571948e-06 2.3701116e-06 6.6957472e-07 + 14 21.730246 21.728073 21.728073 0 0 0 1533757 913728.91 913728.91 -3.6955126e-06 -5.5104616e-06 1.1388559e-06 +Loop time of 0.0540757 on 4 procs for 10 steps with 512 atoms + +Pair time (%) = 0.0405609 (75.0076) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0114365 (21.149) +Outpt time (%) = 0.00200176 (3.70178) +Other time (%) = 7.6592e-05 (0.141638) + +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 = 5.27739 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 3.5908688e-06 1.1023465e-06 4.3869032e-06 + 15 21.730246 21.728073 21.728291 0 0 0 1679951.2 991017.05 991017.05 3.1280098e-06 2.3099075e-06 3.2862947e-06 + 16 21.730246 21.728073 21.728508 0 0 0 1757243.6 1068312.4 1137190.1 2.7484085e-06 -8.7020552e-07 2.7979177e-06 + 17 21.730246 21.728073 21.728725 0 0 0 1834532.4 1145604.2 1283362.4 3.6676044e-06 2.2839782e-06 3.5535702e-06 + 18 21.730246 21.728073 21.728942 0 0 0 1911817.6 1222892.5 1429534 3.9701144e-06 2.7405115e-06 -3.8363284e-06 + 19 21.730246 21.728073 21.72916 0 0 0 1989099.3 1300177.3 1575704.9 6.9640455e-07 2.8451033e-06 -2.8508806e-06 + 20 21.730246 21.728073 21.729377 0 0 0 2066377.5 1377458.5 1721875.1 8.7021293e-07 2.342196e-06 3.7774214e-06 + 21 21.730246 21.728073 21.729594 0 0 0 2143652.1 1454736.2 1868044.5 1.346913e-06 2.6670815e-06 3.9313557e-06 + 22 21.730246 21.728073 21.729811 0 0 0 2220923.2 1532010.3 2014213.3 8.4825249e-08 2.741412e-06 3.3674586e-06 + 23 21.730246 21.728073 21.730029 0 0 0 2298190.7 1609280.9 2160381.3 -3.353247e-07 1.6605663e-06 3.3399914e-06 + 24 21.730246 21.728073 21.730246 0 0 0 2375454.8 1686547.9 2306548.6 5.4012079e-07 2.5242571e-06 3.2038115e-06 +Loop time of 0.054018 on 4 procs for 10 steps with 512 atoms + +Pair time (%) = 0.040496 (74.9676) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0114477 (21.1924) +Outpt time (%) = 0.00199842 (3.69955) +Other time (%) = 7.58767e-05 (0.140466) + +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 = 5.73515 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 2.8906214e-06 1.7666628e-06 2.9640551e-06 + 25 21.730246 21.728073 21.730246 0 0 4.3460492e-07 2452715.2 1763811.4 2452715.2 1.9258037e-06 3.6230832e-06 1.33952e-06 + 26 21.730246 21.728073 21.730246 0 0 8.6920984e-07 2452715.2 1763811.4 2452715.2 2.1740797e-06 5.2110496e-06 243.65137 + 27 21.730246 21.728073 21.730246 0 0 1.3038148e-06 2452715.2 1763811.4 2452715.2 2.60027e-06 4.4622713e-06 487.30277 + 28 21.730246 21.728073 21.730246 0 0 1.7384197e-06 2452715.2 1763811.4 2452715.2 2.3749106e-06 4.4580653e-06 730.9542 + 29 21.730246 21.728073 21.730246 0 0 2.1730246e-06 2452715.2 1763811.4 2452715.2 2.3993094e-06 2.1645558e-06 974.60552 + 30 21.730246 21.728073 21.730246 0 0 2.6076295e-06 2452715.2 1763811.4 2452715.2 2.787245e-06 4.7294171e-06 1218.2569 + 31 21.730246 21.728073 21.730246 0 0 3.0422344e-06 2452715.2 1763811.4 2452715.2 2.691321e-06 5.1697154e-06 1461.9083 + 32 21.730246 21.728073 21.730246 0 0 3.4768394e-06 2452715.2 1763811.4 2452715.2 2.9029135e-06 5.9089513e-06 1705.5598 + 33 21.730246 21.728073 21.730246 0 0 3.9114443e-06 2452715.2 1763811.4 2452715.2 2.6120766e-06 3.8685242e-06 1949.2111 + 34 21.730246 21.728073 21.730246 0 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 2.5647131e-06 4.7043661e-06 2192.8625 +Loop time of 0.0540408 on 4 procs for 10 steps with 512 atoms + +Pair time (%) = 0.0404646 (74.8779) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0114999 (21.2801) +Outpt time (%) = 0.00199848 (3.6981) +Other time (%) = 7.77841e-05 (0.143936) + +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 = 6.19291 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 2.8976957e-06 5.6758319e-06 2436.5139 + 35 21.730246 21.728073 21.730246 4.3456146e-07 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 2.1032622e-06 7.408283e-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 -0.00012251553 2436.5139 + 37 21.730246 21.728073 21.730246 1.3036844e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 487.27523 -0.00025164456 2436.5139 + 38 21.730246 21.728073 21.730246 1.7382459e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 730.91287 -0.00038452391 2436.5139 + 39 21.730246 21.728073 21.730246 2.1728073e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 974.55045 -0.000513424 2436.5139 + 40 21.730246 21.728073 21.730246 2.6073688e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 1218.188 -0.00064410321 2436.5139 + 41 21.730246 21.728073 21.730246 3.0419303e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 1461.8257 -0.00077446789 2436.5139 + 42 21.730246 21.728073 21.730246 3.4764917e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 1705.4633 -0.0009043182 2436.5139 + 43 21.730246 21.728073 21.730246 3.9110532e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 1949.1009 -0.001034056 2436.5139 + 44 21.730246 21.728073 21.730246 4.3456146e-06 0 4.3460492e-06 2452715.2 1763811.4 2452715.2 2192.7385 -0.0011642879 2436.5139 +Loop time of 0.0501781 on 4 procs for 10 steps with 512 atoms + +Pair time (%) = 0.0406764 (81.0642) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00744313 (14.8334) +Outpt time (%) = 0.0019834 (3.95273) +Other time (%) = 7.51019e-05 (0.149671) + +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/comb/log.comb3.1Feb14.linux.1 b/examples/comb/log.comb3.1Feb14.linux.1 new file mode 100644 index 000000000..84b43169d --- /dev/null +++ b/examples/comb/log.comb3.1Feb14.linux.1 @@ -0,0 +1,73 @@ +LAMMPS (1 Feb 2014) +# Graphene-OH on Cu2O (110) surface + +units metal +atom_style charge +dimension 3 +boundary p p p + +read_data data.comb3-OHCCu + triclinic box = (0 0 0) to (21.3 24.6 23.8162) with tilt (0 0 0) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 682 atoms + +mass 1 16.0 +mass 2 63.5 +mass 3 1.00 +mass 4 12.0 +mass 5 12.0 + +pair_style comb3 polar_off +pair_coeff * * ffield.comb3 O Cu H C C + +neighbor 2.0 bin +neigh_modify every 1 delay 0 check yes + +#dump 1 all cfg 10 *.cfg mass type xs ys zs id type q +#dump_modify 1 element O Cu H C C + +fix 1 all nve +fix 2 all qeq/comb 10 1e-3 file fq.out + +timestep 0.00020 + +thermo_style custom step temp etotal pe evdwl ecoul press vol lx ly lz +thermo_modify norm yes +velocity all create 300.0 2398378 +thermo 10 +run 100 +Memory usage per processor = 25.3823 Mbytes +Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz + 0 300 -4.3728818 -4.411603 -3.8436746 -0.56792838 -21237.662 12479.212 21.3 24.6 23.8162 + 10 458.94724 -4.372855 -4.4320916 -3.8642354 -0.56785622 -18031.328 12479.212 21.3 24.6 23.8162 + 20 745.4043 -4.3728584 -4.4690682 -3.900652 -0.56841626 -17212.152 12479.212 21.3 24.6 23.8162 + 30 919.29702 -4.3729441 -4.4915983 -3.9225391 -0.56905928 -18506.161 12479.212 21.3 24.6 23.8162 + 40 966.9902 -4.3732198 -4.4980298 -3.9279672 -0.57006265 -27598.629 12479.212 21.3 24.6 23.8162 + 50 954.6119 -4.3732154 -4.4964277 -3.925068 -0.5713597 -23707.986 12479.212 21.3 24.6 23.8162 + 60 1052.8699 -4.3733735 -4.5092681 -3.9366105 -0.57265757 2649.3253 12479.212 21.3 24.6 23.8162 + 70 1183.0233 -4.3735985 -4.526292 -3.9524058 -0.57388625 9391.824 12479.212 21.3 24.6 23.8162 + 80 1248.4286 -4.373826 -4.5349614 -3.9598431 -0.5751183 12244.153 12479.212 21.3 24.6 23.8162 + 90 1294.4259 -4.3741281 -4.5412004 -3.9649553 -0.57624518 17321.594 12479.212 21.3 24.6 23.8162 + 100 1322.0463 -4.37436 -4.5449973 -3.9676616 -0.57733571 21583.518 12479.212 21.3 24.6 23.8162 +Loop time of 18.5024 on 1 procs for 100 steps with 682 atoms + +Pair time (%) = 8.40819 (45.4438) +Neigh time (%) = 0.074784 (0.404186) +Comm time (%) = 0.00549436 (0.0296954) +Outpt time (%) = 0.000240088 (0.0012976) +Other time (%) = 10.0137 (54.121) + +Nlocal: 682 ave 682 max 682 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 6390 ave 6390 max 6390 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 365314 ave 365314 max 365314 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 365314 +Ave neighs/atom = 535.651 +Neighbor list builds = 1 +Dangerous builds = 0 diff --git a/examples/comb/log.comb3.1Feb14.linux.4 b/examples/comb/log.comb3.1Feb14.linux.4 new file mode 100644 index 000000000..23e47d27a --- /dev/null +++ b/examples/comb/log.comb3.1Feb14.linux.4 @@ -0,0 +1,73 @@ +LAMMPS (1 Feb 2014) +# Graphene-OH on Cu2O (110) surface + +units metal +atom_style charge +dimension 3 +boundary p p p + +read_data data.comb3-OHCCu + triclinic box = (0 0 0) to (21.3 24.6 23.8162) with tilt (0 0 0) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 682 atoms + +mass 1 16.0 +mass 2 63.5 +mass 3 1.00 +mass 4 12.0 +mass 5 12.0 + +pair_style comb3 polar_off +pair_coeff * * ffield.comb3 O Cu H C C + +neighbor 2.0 bin +neigh_modify every 1 delay 0 check yes + +#dump 1 all cfg 10 *.cfg mass type xs ys zs id type q +#dump_modify 1 element O Cu H C C + +fix 1 all nve +fix 2 all qeq/comb 10 1e-3 file fq.out + +timestep 0.00020 + +thermo_style custom step temp etotal pe evdwl ecoul press vol lx ly lz +thermo_modify norm yes +velocity all create 300.0 2398378 +thermo 10 +run 100 +Memory usage per processor = 12.8135 Mbytes +Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz + 0 300 -4.3728818 -4.411603 -3.8436746 -0.56792838 -21237.662 12479.212 21.3 24.6 23.8162 + 10 458.94724 -4.372855 -4.4320916 -3.8642354 -0.56785622 -18031.328 12479.212 21.3 24.6 23.8162 + 20 745.4043 -4.3728584 -4.4690682 -3.900652 -0.56841626 -17212.152 12479.212 21.3 24.6 23.8162 + 30 919.29702 -4.3729441 -4.4915983 -3.9225391 -0.56905928 -18506.161 12479.212 21.3 24.6 23.8162 + 40 966.9902 -4.3732198 -4.4980298 -3.9279672 -0.57006265 -27598.629 12479.212 21.3 24.6 23.8162 + 50 954.6119 -4.3732154 -4.4964277 -3.925068 -0.5713597 -23707.986 12479.212 21.3 24.6 23.8162 + 60 1052.8699 -4.3733735 -4.5092681 -3.9366105 -0.57265757 2649.3253 12479.212 21.3 24.6 23.8162 + 70 1183.0233 -4.3735985 -4.526292 -3.9524058 -0.57388625 9391.824 12479.212 21.3 24.6 23.8162 + 80 1248.4286 -4.373826 -4.5349614 -3.9598431 -0.5751183 12244.153 12479.212 21.3 24.6 23.8162 + 90 1294.4259 -4.3741281 -4.5412004 -3.9649553 -0.57624518 17321.594 12479.212 21.3 24.6 23.8162 + 100 1322.0463 -4.37436 -4.5449973 -3.9676616 -0.57733571 21583.518 12479.212 21.3 24.6 23.8162 +Loop time of 8.13762 on 4 procs for 100 steps with 682 atoms + +Pair time (%) = 3.10767 (38.189) +Neigh time (%) = 0.038151 (0.468823) +Comm time (%) = 0.765678 (9.40911) +Outpt time (%) = 0.000375092 (0.00460936) +Other time (%) = 4.22574 (51.9285) + +Nlocal: 170.5 ave 234 max 113 min +Histogram: 2 0 0 0 0 0 0 0 1 1 +Nghost: 3861.75 ave 4574 max 3158 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 +FullNghs: 91328.5 ave 129432 max 56453 min +Histogram: 2 0 0 0 0 0 0 0 1 1 + +Total # of neighbors = 365314 +Ave neighs/atom = 535.651 +Neighbor list builds = 1 +Dangerous builds = 0 diff --git a/examples/crack/log.crack.1Feb14.linux.1 b/examples/crack/log.crack.1Feb14.linux.1 new file mode 100644 index 000000000..aaae9648e --- /dev/null +++ b/examples/crack/log.crack.1Feb14.linux.1 @@ -0,0 +1,138 @@ +LAMMPS (1 Feb 2014) +# 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:439) + +neigh_modify exclude type 2 3 + +#dump 1 all atom 500 dump.crack + +#dump 2 all image 250 image.*.jpg type type # zoom 1.6 adiam 1.5 +#dump_modify 2 pad 4 + +#dump 3 all movie 250 movie.mpg type type # zoom 1.6 adiam 1.5 +#dump_modify 3 pad 4 + +run 5000 +Memory usage per processor = 2.06456 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 6.86201 on 1 procs for 5000 steps with 8141 atoms + +Pair time (%) = 5.71043 (83.218) +Neigh time (%) = 0.29686 (4.32613) +Comm time (%) = 0.00569272 (0.0829599) +Outpt time (%) = 0.000731707 (0.0106631) +Other time (%) = 0.8483 (12.3623) + +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.1Feb14.linux.4 b/examples/crack/log.crack.1Feb14.linux.4 new file mode 100644 index 000000000..9e20ca6dd --- /dev/null +++ b/examples/crack/log.crack.1Feb14.linux.4 @@ -0,0 +1,138 @@ +LAMMPS (1 Feb 2014) +# 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:439) + +neigh_modify exclude type 2 3 + +#dump 1 all atom 500 dump.crack + +#dump 2 all image 250 image.*.jpg type type # zoom 1.6 adiam 1.5 +#dump_modify 2 pad 4 + +#dump 3 all movie 250 movie.mpg type type # zoom 1.6 adiam 1.5 +#dump_modify 3 pad 4 + +run 5000 +Memory usage per processor = 2.06601 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 1.93628 on 4 procs for 5000 steps with 8141 atoms + +Pair time (%) = 1.46785 (75.8079) +Neigh time (%) = 0.0816418 (4.21643) +Comm time (%) = 0.13282 (6.85954) +Outpt time (%) = 0.000654757 (0.0338153) +Other time (%) = 0.253311 (13.0823) + +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.1Feb14.linux.1 b/examples/dipole/log.dipole.1Feb14.linux.1 new file mode 100644 index 000000000..8db4c7791 --- /dev/null +++ b/examples/dipole/log.dipole.1Feb14.linux.1 @@ -0,0 +1,89 @@ +LAMMPS (1 Feb 2014) +# 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 lj/cut/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 = 3.28197 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 1.03017 on 1 procs for 10000 steps with 200 atoms + +Pair time (%) = 0.838452 (81.3899) +Neigh time (%) = 0.03585 (3.48002) +Comm time (%) = 0.0484488 (4.703) +Outpt time (%) = 0.000171423 (0.0166403) +Other time (%) = 0.107245 (10.4105) + +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.1Feb14.linux.4 b/examples/dipole/log.dipole.1Feb14.linux.4 new file mode 100644 index 000000000..ad5701640 --- /dev/null +++ b/examples/dipole/log.dipole.1Feb14.linux.4 @@ -0,0 +1,89 @@ +LAMMPS (1 Feb 2014) +# 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 lj/cut/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 = 3.2813 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 0.443194 on 4 procs for 10000 steps with 200 atoms + +Pair time (%) = 0.217619 (49.1024) +Neigh time (%) = 0.00970978 (2.19086) +Comm time (%) = 0.157952 (35.6394) +Outpt time (%) = 0.000405192 (0.0914255) +Other time (%) = 0.0575083 (12.9759) + +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.1Feb14.linux.1 b/examples/dreiding/log.dreiding.1Feb14.linux.1 new file mode 100644 index 000000000..21691d94f --- /dev/null +++ b/examples/dreiding/log.dreiding.1Feb14.linux.1 @@ -0,0 +1,106 @@ +LAMMPS (1 Feb 2014) +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 + orthogonal box = (0 0 0) to (19.9969 19.1282 19.4697) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 384 atoms + scanning bonds ... + 4 = max bonds/atom + scanning angles ... + 6 = max angles/atom + scanning dihedrals ... + 3 = max dihedrals/atom + reading bonds ... + 320 bonds + reading angles ... + 448 angles + reading dihedrals ... + 192 dihedrals + 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:271) + 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 = 7.97163 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 = -328.847347 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 + +Please see the log.cite file for references relevant to this simulation + diff --git a/examples/dreiding/log.dreiding.1Feb14.linux.4 b/examples/dreiding/log.dreiding.1Feb14.linux.4 new file mode 100644 index 000000000..83b0b6fc0 --- /dev/null +++ b/examples/dreiding/log.dreiding.1Feb14.linux.4 @@ -0,0 +1,106 @@ +LAMMPS (1 Feb 2014) +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 + orthogonal box = (0 0 0) to (19.9969 19.1282 19.4697) + 2 by 1 by 2 MPI processor grid + reading atoms ... + 384 atoms + scanning bonds ... + 4 = max bonds/atom + scanning angles ... + 6 = max angles/atom + scanning dihedrals ... + 3 = max dihedrals/atom + reading bonds ... + 320 bonds + reading angles ... + 448 angles + reading dihedrals ... + 192 dihedrals + 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:271) + 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 = 6.52754 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 = -328.847347 Volume = 7447.236335 +Loop time of 5.24521e-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 (%) = 5.24521e-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 + +Please see the log.cite file for references relevant to this simulation + diff --git a/examples/eim/log.eim.1Feb14.linux.1 b/examples/eim/log.eim.1Feb14.linux.1 new file mode 100644 index 000000000..7f8a42c96 --- /dev/null +++ b/examples/eim/log.eim.1Feb14.linux.1 @@ -0,0 +1,72 @@ +LAMMPS (1 Feb 2014) +# 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 + reading atoms ... + 2000 atoms + reading velocities ... + 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 2 all image 25 image.*.jpg element element # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 element Na Cl + +#dump 3 all movie 25 movie.mpg element element # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 element Na Cl + +run 500 +Memory usage per processor = 2.19121 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 5.87275 on 1 procs for 500 steps with 2000 atoms + +Pair time (%) = 5.39652 (91.8909) +Neigh time (%) = 0.377995 (6.43642) +Comm time (%) = 0.023782 (0.404955) +Outpt time (%) = 0.000288486 (0.00491229) +Other time (%) = 0.0741594 (1.26277) + +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.1Feb14.linux.4 b/examples/eim/log.eim.1Feb14.linux.4 new file mode 100644 index 000000000..03e206e99 --- /dev/null +++ b/examples/eim/log.eim.1Feb14.linux.4 @@ -0,0 +1,72 @@ +LAMMPS (1 Feb 2014) +# 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 + reading atoms ... + 2000 atoms + reading velocities ... + 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 2 all image 25 image.*.jpg element element # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 element Na Cl + +#dump 3 all movie 25 movie.mpg element element # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 element Na Cl + +run 500 +Memory usage per processor = 1.87327 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 1.52681 on 4 procs for 500 steps with 2000 atoms + +Pair time (%) = 1.36826 (89.6153) +Neigh time (%) = 0.0933943 (6.11695) +Comm time (%) = 0.0370625 (2.42744) +Outpt time (%) = 0.000231683 (0.0151743) +Other time (%) = 0.0278663 (1.82513) + +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.1Feb14.linux.1 b/examples/ellipse/log.ellipse.gayberne.1Feb14.linux.1 new file mode 100644 index 000000000..b97b1ab63 --- /dev/null +++ b/examples/ellipse/log.ellipse.gayberne.1Feb14.linux.1 @@ -0,0 +1,163 @@ +LAMMPS (1 Feb 2014) +# 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 2 all image 100 image.*.jpg type type # zoom 1.6 center d 0.5 0.5 0.5 +#dump_modify 2 pad 4 adiam 1 1.0 adiam 2 2.0 + +#dump 3 all movie 100 movie.mpg type type # zoom 1.6 center d 0.5 0.5 0.5 +#dump_modify 3 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 = 3.4108 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 0.725952 on 1 procs for 2000 steps with 400 atoms + +Pair time (%) = 0.503768 (69.3941) +Neigh time (%) = 0.0126507 (1.74264) +Comm time (%) = 0.0136161 (1.87562) +Outpt time (%) = 0.000351191 (0.0483765) +Other time (%) = 0.195566 (26.9393) + +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 = 3.42095 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 0.763192 on 1 procs for 2000 steps with 400 atoms + +Pair time (%) = 0.621734 (81.4649) +Neigh time (%) = 0.0058322 (0.764184) +Comm time (%) = 0.0142851 (1.87175) +Outpt time (%) = 0.000369549 (0.0484215) +Other time (%) = 0.120971 (15.8507) + +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 + +Please see the log.cite file for references relevant to this simulation + diff --git a/examples/ellipse/log.ellipse.gayberne.1Feb14.linux.4 b/examples/ellipse/log.ellipse.gayberne.1Feb14.linux.4 new file mode 100644 index 000000000..80d3a006e --- /dev/null +++ b/examples/ellipse/log.ellipse.gayberne.1Feb14.linux.4 @@ -0,0 +1,163 @@ +LAMMPS (1 Feb 2014) +# 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 2 all image 100 image.*.jpg type type # zoom 1.6 center d 0.5 0.5 0.5 +#dump_modify 2 pad 4 adiam 1 1.0 adiam 2 2.0 + +#dump 3 all movie 100 movie.mpg type type # zoom 1.6 center d 0.5 0.5 0.5 +#dump_modify 3 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 = 3.39986 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 0.247263 on 4 procs for 2000 steps with 400 atoms + +Pair time (%) = 0.132236 (53.4797) +Neigh time (%) = 0.00340456 (1.3769) +Comm time (%) = 0.0404702 (16.3672) +Outpt time (%) = 0.000372708 (0.150733) +Other time (%) = 0.0707802 (28.6254) + +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 = 3.4007 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 0.272762 on 4 procs for 2000 steps with 400 atoms + +Pair time (%) = 0.159981 (58.6524) +Neigh time (%) = 0.00155282 (0.569295) +Comm time (%) = 0.0710112 (26.0341) +Outpt time (%) = 0.000505924 (0.185482) +Other time (%) = 0.0397106 (14.5587) + +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 + +Please see the log.cite file for references relevant to this simulation + diff --git a/examples/ellipse/log.ellipse.resquared.1Feb14.linux.1 b/examples/ellipse/log.ellipse.resquared.1Feb14.linux.1 new file mode 100644 index 000000000..0fec46862 --- /dev/null +++ b/examples/ellipse/log.ellipse.resquared.1Feb14.linux.1 @@ -0,0 +1,160 @@ +LAMMPS (1 Feb 2014) +# 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 2 all image 100 image.*.jpg type type # zoom 1.6 center d 0.5 0.5 0.5 +#dump_modify 2 pad 4 adiam 1 1.0 adiam 2 2.0 + +#dump 3 all movie 100 movie.mpg type type # zoom 1.6 center d 0.5 0.5 0.5 +#dump_modify 3 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 = 3.4108 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 1.42748 on 1 procs for 2000 steps with 400 atoms + +Pair time (%) = 1.20681 (84.541) +Neigh time (%) = 0.0122275 (0.856581) +Comm time (%) = 0.0100107 (0.701285) +Outpt time (%) = 0.000345707 (0.024218) +Other time (%) = 0.198091 (13.8769) + +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 = 3.41282 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 2.43595 on 1 procs for 2000 steps with 400 atoms + +Pair time (%) = 2.29204 (94.0923) +Neigh time (%) = 0.00481176 (0.197532) +Comm time (%) = 0.0134215 (0.550978) +Outpt time (%) = 0.000373363 (0.0153272) +Other time (%) = 0.125302 (5.14388) + +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.1Feb14.linux.4 b/examples/ellipse/log.ellipse.resquared.1Feb14.linux.4 new file mode 100644 index 000000000..3fc11060e --- /dev/null +++ b/examples/ellipse/log.ellipse.resquared.1Feb14.linux.4 @@ -0,0 +1,160 @@ +LAMMPS (1 Feb 2014) +# 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 2 all image 100 image.*.jpg type type # zoom 1.6 center d 0.5 0.5 0.5 +#dump_modify 2 pad 4 adiam 1 1.0 adiam 2 2.0 + +#dump 3 all movie 100 movie.mpg type type # zoom 1.6 center d 0.5 0.5 0.5 +#dump_modify 3 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 = 3.39986 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 0.435333 on 4 procs for 2000 steps with 400 atoms + +Pair time (%) = 0.307563 (70.65) +Neigh time (%) = 0.00319058 (0.732905) +Comm time (%) = 0.0498152 (11.443) +Outpt time (%) = 0.00043124 (0.0990598) +Other time (%) = 0.0743331 (17.075) + +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 = 3.4007 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 0.68978 on 4 procs for 2000 steps with 400 atoms + +Pair time (%) = 0.582906 (84.5062) +Neigh time (%) = 0.0012635 (0.183174) +Comm time (%) = 0.0669423 (9.70488) +Outpt time (%) = 0.000495672 (0.0718595) +Other time (%) = 0.0381718 (5.53392) + +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.1Feb14.linux.1 b/examples/flow/log.flow.couette.1Feb14.linux.1 new file mode 100644 index 000000000..a15eb598b --- /dev/null +++ b/examples/flow/log.flow.couette.1Feb14.linux.1 @@ -0,0 +1,130 @@ +LAMMPS (1 Feb 2014) +# 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:439) + +#dump 1 all atom 500 dump.flow + +#dump 2 all image 100 image.*.jpg type type # zoom 1.6 adiam 1.2 +#dump_modify 2 pad 5 + +#dump 3 all movie 100 movie.mpg type type # zoom 1.6 adiam 1.2 +#dump_modify 3 pad 5 + +run 10000 +Memory usage per processor = 2.05833 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 0.281453 on 1 procs for 10000 steps with 420 atoms + +Pair time (%) = 0.123218 (43.7794) +Neigh time (%) = 0.0488372 (17.3518) +Comm time (%) = 0.00895357 (3.1812) +Outpt time (%) = 0.000183105 (0.0650572) +Other time (%) = 0.100261 (35.6226) + +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.1Feb14.linux.4 b/examples/flow/log.flow.couette.1Feb14.linux.4 new file mode 100644 index 000000000..4ed2ecfc3 --- /dev/null +++ b/examples/flow/log.flow.couette.1Feb14.linux.4 @@ -0,0 +1,130 @@ +LAMMPS (1 Feb 2014) +# 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:439) + +#dump 1 all atom 500 dump.flow + +#dump 2 all image 100 image.*.jpg type type # zoom 1.6 adiam 1.2 +#dump_modify 2 pad 5 + +#dump 3 all movie 100 movie.mpg type type # zoom 1.6 adiam 1.2 +#dump_modify 3 pad 5 + +run 10000 +Memory usage per processor = 2.06206 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 0.163524 on 4 procs for 10000 steps with 420 atoms + +Pair time (%) = 0.0304542 (18.6237) +Neigh time (%) = 0.0127853 (7.81863) +Comm time (%) = 0.0743965 (45.4959) +Outpt time (%) = 0.00036943 (0.225918) +Other time (%) = 0.0455183 (27.8359) + +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.1Feb14.linux.1 b/examples/flow/log.flow.pois.1Feb14.linux.1 new file mode 100644 index 000000000..bad13d649 --- /dev/null +++ b/examples/flow/log.flow.pois.1Feb14.linux.1 @@ -0,0 +1,130 @@ +LAMMPS (1 Feb 2014) +# 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:439) + +#dump 1 all atom 500 dump.flow + +#dump 2 all image 100 image.*.jpg type type # zoom 1.6 adiam 1.5 +#dump_modify 2 pad 5 + +#dump 3 all movie 100 movie.mpg type type # zoom 1.6 adiam 1.5 +#dump_modify 3 pad 5 + +run 10000 +Memory usage per processor = 2.05833 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 0.325207 on 1 procs for 10000 steps with 420 atoms + +Pair time (%) = 0.13604 (41.8317) +Neigh time (%) = 0.0279303 (8.58846) +Comm time (%) = 0.00756764 (2.32702) +Outpt time (%) = 0.00018692 (0.0574773) +Other time (%) = 0.153482 (47.1953) + +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.1Feb14.linux.4 b/examples/flow/log.flow.pois.1Feb14.linux.4 new file mode 100644 index 000000000..2d8feab65 --- /dev/null +++ b/examples/flow/log.flow.pois.1Feb14.linux.4 @@ -0,0 +1,130 @@ +LAMMPS (1 Feb 2014) +# 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:439) + +#dump 1 all atom 500 dump.flow + +#dump 2 all image 100 image.*.jpg type type # zoom 1.6 adiam 1.5 +#dump_modify 2 pad 5 + +#dump 3 all movie 100 movie.mpg type type # zoom 1.6 adiam 1.5 +#dump_modify 3 pad 5 + +run 10000 +Memory usage per processor = 2.06206 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 0.221735 on 4 procs for 10000 steps with 420 atoms + +Pair time (%) = 0.0346093 (15.6084) +Neigh time (%) = 0.0078088 (3.52168) +Comm time (%) = 0.0817159 (36.8529) +Outpt time (%) = 0.000392079 (0.176823) +Other time (%) = 0.097209 (43.8402) + +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.1Feb14.linux.1 b/examples/friction/log.friction.1Feb14.linux.1 new file mode 100644 index 000000000..107e79d7f --- /dev/null +++ b/examples/friction/log.friction.1Feb14.linux.1 @@ -0,0 +1,149 @@ +LAMMPS (1 Feb 2014) +# 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 +fix 4 all enforce2d + +# Run + +timestep 0.0025 +thermo 1000 +thermo_modify temp new +WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:439) + +#dump 1 all atom 500 dump.friction + +#dump 2 all image 500 image.*.jpg type type # zoom 1.6 adiam 1.5 +#dump_modify 2 pad 5 + +#dump 3 all movie 500 movie.mpg type type # zoom 1.6 adiam 1.5 +#dump_modify 3 pad 5 + +run 20000 +Memory usage per processor = 2.05872 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 5.81332 on 1 procs for 20000 steps with 1724 atoms + +Pair time (%) = 4.61616 (79.4065) +Neigh time (%) = 0.319022 (5.48777) +Comm time (%) = 0.0435834 (0.749715) +Outpt time (%) = 0.000309229 (0.00531931) +Other time (%) = 0.834251 (14.3507) + +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.1Feb14.linux.4 b/examples/friction/log.friction.1Feb14.linux.4 new file mode 100644 index 000000000..81ddbbc2a --- /dev/null +++ b/examples/friction/log.friction.1Feb14.linux.4 @@ -0,0 +1,149 @@ +LAMMPS (1 Feb 2014) +# 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 +fix 4 all enforce2d + +# Run + +timestep 0.0025 +thermo 1000 +thermo_modify temp new +WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:439) + +#dump 1 all atom 500 dump.friction + +#dump 2 all image 500 image.*.jpg type type # zoom 1.6 adiam 1.5 +#dump_modify 2 pad 5 + +#dump 3 all movie 500 movie.mpg type type # zoom 1.6 adiam 1.5 +#dump_modify 3 pad 5 + +run 20000 +Memory usage per processor = 2.06213 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 1.88423 on 4 procs for 20000 steps with 1724 atoms + +Pair time (%) = 1.16936 (62.0606) +Neigh time (%) = 0.0789706 (4.19113) +Comm time (%) = 0.359838 (19.0974) +Outpt time (%) = 0.00038904 (0.0206471) +Other time (%) = 0.275667 (14.6302) + +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.2.5.1Feb14.linux.1 b/examples/gpu/log.gpu.melt.2.5.1Feb14.linux.1 new file mode 100644 index 000000000..732434783 --- /dev/null +++ b/examples/gpu/log.gpu.melt.2.5.1Feb14.linux.1 @@ -0,0 +1,80 @@ +LAMMPS (1 Feb 2014) +# 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 -6.7733683 0 -4.6133768 -5.0196737 + 100 0.75865617 -5.760326 0 -4.6223462 0.19586079 + 200 0.75643086 -5.7572859 0 -4.6226441 0.22641241 + 300 0.74927423 -5.7463997 0 -4.6224927 0.29737707 + 400 0.74049393 -5.7329259 0 -4.6221893 0.3776681 + 500 0.73092107 -5.7182622 0 -4.6218849 0.46900655 + 600 0.72320925 -5.7064076 0 -4.6215979 0.53444495 + 700 0.71560947 -5.6946702 0 -4.6212602 0.59905402 + 800 0.71306623 -5.6906095 0 -4.6210143 0.62859381 + 900 0.70675364 -5.6807352 0 -4.6206089 0.68471945 + 1000 0.7044073 -5.6771664 0 -4.6205596 0.70033364 +Loop time of 21.016 on 1 procs for 1000 steps with 256000 atoms + +Pair time (%) = 13.4638 (64.0646) +Neigh time (%) = 6.74725e-05 (0.000321052) +Comm time (%) = 1.09447 (5.20779) +Outpt time (%) = 0.0103211 (0.0491108) +Other time (%) = 6.44732 (30.6781) + +Nlocal: 256000 ave 256000 max 256000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 69917 ave 69917 max 69917 min +Histogram: 1 0 0 0 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 + +Please see the log.cite file for references relevant to this simulation + diff --git a/examples/gpu/log.gpu.melt.2.5.1Feb14.linux.4 b/examples/gpu/log.gpu.melt.2.5.1Feb14.linux.4 new file mode 100644 index 000000000..843d92285 --- /dev/null +++ b/examples/gpu/log.gpu.melt.2.5.1Feb14.linux.4 @@ -0,0 +1,80 @@ +LAMMPS (1 Feb 2014) +# 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 -6.7733683 0 -4.6133768 -5.0196737 + 100 0.75865617 -5.760326 0 -4.6223462 0.19586079 + 200 0.75643087 -5.7572859 0 -4.6226441 0.2264124 + 300 0.74927423 -5.7463997 0 -4.6224927 0.29737713 + 400 0.7404939 -5.7329258 0 -4.6221893 0.37766836 + 500 0.73092104 -5.7182626 0 -4.6218853 0.46900587 + 600 0.72320865 -5.7064076 0 -4.6215989 0.53444677 + 700 0.71560468 -5.6946635 0 -4.6212607 0.59907258 + 800 0.7130474 -5.6905859 0 -4.621019 0.62875333 + 900 0.70683795 -5.680864 0 -4.6206112 0.6839564 + 1000 0.70454326 -5.6773491 0 -4.6205384 0.69975744 +Loop time of 8.72938 on 4 procs for 1000 steps with 256000 atoms + +Pair time (%) = 5.30046 (60.7198) +Neigh time (%) = 5.78761e-05 (0.000663004) +Comm time (%) = 1.62433 (18.6076) +Outpt time (%) = 0.0129588 (0.14845) +Other time (%) = 1.79157 (20.5235) + +Nlocal: 64000 ave 64066 max 63924 min +Histogram: 1 0 1 0 0 0 0 0 0 2 +Nghost: 30535 ave 30559 max 30518 min +Histogram: 1 0 1 0 1 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 + +Please see the log.cite file for references relevant to this simulation + diff --git a/examples/gpu/log.gpu.melt.5.0.1Feb14.linux.1 b/examples/gpu/log.gpu.melt.5.0.1Feb14.linux.1 new file mode 100644 index 000000000..813c2c0b2 --- /dev/null +++ b/examples/gpu/log.gpu.melt.5.0.1Feb14.linux.1 @@ -0,0 +1,80 @@ +LAMMPS (1 Feb 2014) +# 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 -7.1616931 0 -5.0017016 -5.6743465 + 100 0.75998441 -6.1430228 0 -5.0030506 -0.43702263 + 200 0.75772859 -6.1397321 0 -5.0031437 -0.40563811 + 300 0.75030002 -6.1286578 0 -5.0032122 -0.33104717 + 400 0.73999054 -6.1132463 0 -5.0032649 -0.24001424 + 500 0.73224838 -6.1016938 0 -5.0033255 -0.16524979 + 600 0.72455889 -6.0902001 0 -5.003366 -0.099949772 + 700 0.71911385 -6.0820798 0 -5.0034133 -0.046759186 + 800 0.71253787 -6.0722342 0 -5.0034316 0.0019671065 + 900 0.70835425 -6.0659819 0 -5.0034546 0.037482543 + 1000 0.70648171 -6.0631852 0 -5.0034668 0.057159495 +Loop time of 53.1575 on 1 procs for 1000 steps with 256000 atoms + +Pair time (%) = 45.4859 (85.5682) +Neigh time (%) = 7.9155e-05 (0.000148907) +Comm time (%) = 1.40304 (2.63941) +Outpt time (%) = 0.00999498 (0.0188026) +Other time (%) = 6.25847 (11.7734) + +Nlocal: 256000 ave 256000 max 256000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 141542 ave 141542 max 141542 min +Histogram: 1 0 0 0 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 + +Please see the log.cite file for references relevant to this simulation + diff --git a/examples/gpu/log.gpu.melt.5.0.1Feb14.linux.4 b/examples/gpu/log.gpu.melt.5.0.1Feb14.linux.4 new file mode 100644 index 000000000..d3d0ced4a --- /dev/null +++ b/examples/gpu/log.gpu.melt.5.0.1Feb14.linux.4 @@ -0,0 +1,80 @@ +LAMMPS (1 Feb 2014) +# 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 -7.1616931 0 -5.0017016 -5.6743465 + 100 0.75998441 -6.1430228 0 -5.0030506 -0.43702263 + 200 0.75772859 -6.1397321 0 -5.0031437 -0.40563811 + 300 0.75030002 -6.1286578 0 -5.0032122 -0.33104718 + 400 0.73999055 -6.1132463 0 -5.0032649 -0.24001425 + 500 0.73224835 -6.1016938 0 -5.0033256 -0.16524973 + 600 0.72455878 -6.0902 0 -5.0033661 -0.099949172 + 700 0.71911606 -6.0820833 0 -5.0034134 -0.046771469 + 800 0.71253754 -6.0722337 0 -5.0034316 0.0019725827 + 900 0.70832904 -6.0659437 0 -5.0034543 0.03758241 + 1000 0.70634002 -6.062973 0 -5.0034671 0.057951142 +Loop time of 26.0448 on 4 procs for 1000 steps with 256000 atoms + +Pair time (%) = 18.6673 (71.674) +Neigh time (%) = 6.55651e-05 (0.00025174) +Comm time (%) = 5.797 (22.2578) +Outpt time (%) = 0.0719919 (0.276416) +Other time (%) = 1.50839 (5.79152) + +Nlocal: 64000 ave 64092 max 63823 min +Histogram: 1 0 0 0 0 0 1 0 0 2 +Nghost: 64384.2 ave 64490 max 64211 min +Histogram: 1 0 0 0 0 0 1 0 1 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 + +Please see the log.cite file for references relevant to this simulation + diff --git a/examples/gpu/log.gpu.phosphate.1Feb14.linux.1 b/examples/gpu/log.gpu.phosphate.1Feb14.linux.1 new file mode 100644 index 000000000..7298d3531 --- /dev/null +++ b/examples/gpu/log.gpu.phosphate.1Feb14.linux.1 @@ -0,0 +1,80 @@ +LAMMPS (1 Feb 2014) +# 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 + reading atoms ... + 10950 atoms + reading velocities ... + 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 -449.96842 4242016.4 + 100 411.69681 -2392428.5 0 -2376695.3 7046.698 4308883.5 + 200 401.28392 -2394152.5 0 -2378817.2 3243.2685 4334284.4 +Loop time of 154.943 on 1 procs for 200 steps with 295650 atoms + +Pair time (%) = 12.0178 (7.75625) +Kspce time (%) = 80.3771 (51.8753) +Neigh time (%) = 0.0138304 (0.00892614) +Comm time (%) = 0.348981 (0.225232) +Outpt time (%) = 0.00180006 (0.00116176) +Other time (%) = 62.1834 (40.1331) + +FFT time (% of Kspce) = 56.9885 (70.9013) +FFT Gflps 3d (1d only) = 1.24196 3.00739 + +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 + +Please see the log.cite file for references relevant to this simulation + diff --git a/examples/gpu/log.gpu.phosphate.1Feb14.linux.4 b/examples/gpu/log.gpu.phosphate.1Feb14.linux.4 new file mode 100644 index 000000000..421c74cae --- /dev/null +++ b/examples/gpu/log.gpu.phosphate.1Feb14.linux.4 @@ -0,0 +1,80 @@ +LAMMPS (1 Feb 2014) +# 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 + reading atoms ... + 10950 atoms + reading velocities ... + 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 -449.96842 4242016.4 + 100 411.69681 -2392428.5 0 -2376695.3 7046.698 4308883.5 + 200 401.28392 -2394152.5 0 -2378817.2 3243.2685 4334284.4 +Loop time of 56.1151 on 4 procs for 200 steps with 295650 atoms + +Pair time (%) = 4.55937 (8.12503) +Kspce time (%) = 34.5442 (61.5596) +Neigh time (%) = 0.00624901 (0.0111361) +Comm time (%) = 0.470437 (0.838343) +Outpt time (%) = 0.000446558 (0.000795789) +Other time (%) = 16.5344 (29.4651) + +FFT time (% of Kspce) = 22.6526 (65.5758) +FFT Gflps 3d (1d only) = 3.12448 11.5533 + +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 + +Please see the log.cite file for references relevant to this simulation + diff --git a/examples/gpu/log.gpu.rhodo.1Feb14.linux.1 b/examples/gpu/log.gpu.rhodo.1Feb14.linux.1 new file mode 100644 index 000000000..858e7f054 --- /dev/null +++ b/examples/gpu/log.gpu.rhodo.1Feb14.linux.1 @@ -0,0 +1,135 @@ +LAMMPS (1 Feb 2014) +# 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 + orthogonal box = (-27.5 -38.5 -36.2676) to (27.5 38.5 36.2645) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 32000 atoms + reading velocities ... + 32000 velocities + scanning bonds ... + 4 = max bonds/atom + scanning angles ... + 18 = max angles/atom + scanning dihedrals ... + 40 = max dihedrals/atom + scanning impropers ... + 4 = max impropers/atom + reading bonds ... + 27723 bonds + reading angles ... + 40467 angles + reading dihedrals ... + 56829 dihedrals + reading impropers ... + 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 = 157024.0504 KinEng = 172792.6155 Temp = 301.1796 +PotEng = -15768.5651 E_bond = 28164.9917 E_angle = 117224.0742 +E_dihed = 61174.8491 E_impro = 3752.0273 E_vdwl = 10108.6323 +E_coul = 1894295.6635 E_long = -2130488.8032 Press = 9562.1557 +Volume = 2457390.7959 +---------------- Step 100 ----- CPU = 36.3779 (sec) ---------------- +TotEng = -233301.6813 KinEng = 123222.9259 Temp = 214.7790 +PotEng = -356524.6072 E_bond = 13098.4672 E_angle = 56766.9111 +E_dihed = 45556.8240 E_impro = 1313.9378 E_vdwl = -40863.9278 +E_coul = 1705084.7672 E_long = -2137481.5867 Press = -1634.3912 +Volume = 2522232.6302 +---------------- Step 200 ----- CPU = 70.7784 (sec) ---------------- +TotEng = -308342.0030 KinEng = 108937.4160 Temp = 189.8792 +PotEng = -417279.4189 E_bond = 9579.0134 E_angle = 47373.6274 +E_dihed = 39847.4817 E_impro = 967.6755 E_vdwl = -23635.2960 +E_coul = 1646633.4711 E_long = -2138045.3918 Press = -1185.9327 +Volume = 2554683.1533 +Loop time of 70.7784 on 1 procs for 200 steps with 256000 atoms + +Pair time (%) = 10.0374 (14.1815) +Bond time (%) = 27.2471 (38.4963) +Kspce time (%) = 7.19169 (10.1608) +Neigh time (%) = 5.43951 (7.68527) +Comm time (%) = 0.681534 (0.962912) +Outpt time (%) = 0.00139809 (0.0019753) +Other time (%) = 20.1798 (28.5112) + +FFT time (% of Kspce) = 5.17983 (72.0253) +FFT Gflps 3d (1d only) = 1.72575 2.95071 + +Nlocal: 256000 ave 256000 max 256000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 161662 ave 161662 max 161662 min +Histogram: 1 0 0 0 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 + +Please see the log.cite file for references relevant to this simulation + diff --git a/examples/gpu/log.gpu.rhodo.1Feb14.linux.4 b/examples/gpu/log.gpu.rhodo.1Feb14.linux.4 new file mode 100644 index 000000000..959fe7b56 --- /dev/null +++ b/examples/gpu/log.gpu.rhodo.1Feb14.linux.4 @@ -0,0 +1,135 @@ +LAMMPS (1 Feb 2014) +# 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 + orthogonal box = (-27.5 -38.5 -36.2676) to (27.5 38.5 36.2645) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 32000 atoms + reading velocities ... + 32000 velocities + scanning bonds ... + 4 = max bonds/atom + scanning angles ... + 18 = max angles/atom + scanning dihedrals ... + 40 = max dihedrals/atom + scanning impropers ... + 4 = max impropers/atom + reading bonds ... + 27723 bonds + reading angles ... + 40467 angles + reading dihedrals ... + 56829 dihedrals + reading impropers ... + 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 = 157024.0504 KinEng = 172792.6155 Temp = 301.1796 +PotEng = -15768.5651 E_bond = 28164.9917 E_angle = 117224.0742 +E_dihed = 61174.8491 E_impro = 3752.0273 E_vdwl = 10108.6323 +E_coul = 1894295.6635 E_long = -2130488.8032 Press = 9562.1557 +Volume = 2457390.7959 +---------------- Step 100 ----- CPU = 12.3409 (sec) ---------------- +TotEng = -233301.6797 KinEng = 123222.9259 Temp = 214.7790 +PotEng = -356524.6057 E_bond = 13098.4672 E_angle = 56766.9111 +E_dihed = 45556.8240 E_impro = 1313.9378 E_vdwl = -40863.9278 +E_coul = 1705084.7688 E_long = -2137481.5867 Press = -1634.3910 +Volume = 2522232.6302 +---------------- Step 200 ----- CPU = 23.6590 (sec) ---------------- +TotEng = -308341.9699 KinEng = 108937.4196 Temp = 189.8792 +PotEng = -417279.3895 E_bond = 9579.0134 E_angle = 47373.6274 +E_dihed = 39847.4807 E_impro = 967.6755 E_vdwl = -23635.2996 +E_coul = 1646633.5046 E_long = -2138045.3916 Press = -1185.9299 +Volume = 2554683.1519 +Loop time of 23.6591 on 4 procs for 200 steps with 256000 atoms + +Pair time (%) = 4.81669 (20.3587) +Bond time (%) = 6.52579 (27.5826) +Kspce time (%) = 4.48765 (18.968) +Neigh time (%) = 1.3238 (5.5953) +Comm time (%) = 0.490551 (2.07342) +Outpt time (%) = 0.000454485 (0.00192098) +Other time (%) = 6.01414 (25.42) + +FFT time (% of Kspce) = 1.77734 (39.6051) +FFT Gflps 3d (1d only) = 5.02949 11.6654 + +Nlocal: 64000 ave 64001 max 63999 min +Histogram: 1 0 0 0 0 2 0 0 0 1 +Nghost: 70656.5 ave 70660 max 70654 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 +Ave special neighs/atom = 7.43187 +Neighbor list builds = 31 +Dangerous builds = 12 + +Please see the log.cite file for references relevant to this simulation + diff --git a/examples/hugoniostat/log.hugoniostat.1Feb14.linux.1 b/examples/hugoniostat/log.hugoniostat.1Feb14.linux.1 new file mode 100644 index 000000000..246a2d3f5 --- /dev/null +++ b/examples/hugoniostat/log.hugoniostat.1Feb14.linux.1 @@ -0,0 +1,90 @@ +LAMMPS (1 Feb 2014) +# 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 = 2.80047 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 0.0800641 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 (%) = 0.0630546 (78.7551) +Neigh time (%) = 0.00099206 (1.23908) +Comm time (%) = 0.00194621 (2.43082) +Outpt time (%) = 2.00272e-05 (0.0250139) +Other time (%) = 0.0140512 (17.5499) + +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.1Feb14.linux.4 b/examples/hugoniostat/log.hugoniostat.1Feb14.linux.4 new file mode 100644 index 000000000..7739b7e17 --- /dev/null +++ b/examples/hugoniostat/log.hugoniostat.1Feb14.linux.4 @@ -0,0 +1,90 @@ +LAMMPS (1 Feb 2014) +# 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 = 2.77703 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 0.0301411 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 (%) = 0.0164203 (54.4781) +Neigh time (%) = 0.000260174 (0.863187) +Comm time (%) = 0.00554258 (18.3888) +Outpt time (%) = 2.22921e-05 (0.0739592) +Other time (%) = 0.00789577 (26.196) + +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.1Feb14.linux.1 b/examples/indent/log.indent.1Feb14.linux.1 new file mode 100644 index 000000000..bd04dbc25 --- /dev/null +++ b/examples/indent/log.indent.1Feb14.linux.1 @@ -0,0 +1,179 @@ +LAMMPS (1 Feb 2014) +# 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 882.849286914813 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:439) + +#dump 1 all atom 250 dump.indent + +#dump 2 all image 1000 image.*.jpg type type # zoom 1.6 adiam 1.5 +#dump_modify 2 pad 5 + +#dump 3 all movie 1000 movie.mpg type type # zoom 1.6 adiam 1.5 +#dump_modify 3 pad 5 + +run 30000 +Memory usage per processor = 2.05408 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 0.75818853 456.90372 + 17000 0.12311108 -3.0300339 0 -2.9248033 1.0483106 452.91666 + 18000 0.12062525 -3.0261654 0 -2.9230595 1.3983603 451.71885 + 19000 0.11959317 -3.0143074 0 -2.9120838 1.3960468 457.92611 + 20000 0.122338 -3.001592 0 -2.8970221 1.1237176 470.12398 + 21000 0.1209773 -3.028491 0 -2.9250842 0.76640926 472.90657 + 22000 0.11587369 -3.0270707 0 -2.9280263 0.5800164 474.83158 + 23000 0.11060033 -3.0277028 0 -2.9331659 0.96792829 471.43258 + 24000 0.11282983 -3.0192428 0 -2.9228001 1.3053189 467.06167 + 25000 0.11096642 -3.0068579 0 -2.912008 1.4340346 468.26071 + 26000 0.12109501 -3.0023534 0 -2.898846 1.2871412 469.14748 + 27000 0.12624077 -3.0033907 0 -2.8954849 1.3874279 469.76742 + 28000 0.1267503 -3.0016483 0 -2.893307 1.4306934 469.29832 + 29000 0.11992821 -2.9799464 0 -2.8774363 1.4301585 478.04046 + 30000 0.1193433 -2.9677931 0 -2.865783 1.7313522 478.97844 +Loop time of 2.34072 on 1 procs for 30000 steps with 420 atoms + +Pair time (%) = 1.74973 (74.752) +Neigh time (%) = 0.0712562 (3.0442) +Comm time (%) = 0.0313151 (1.33784) +Outpt time (%) = 0.000312567 (0.0133535) +Other time (%) = 0.488101 (20.8526) + +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: 3703 ave 3703 max 3703 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3703 +Ave neighs/atom = 8.81667 +Neighbor list builds = 619 +Dangerous builds = 0 + +# run without indenter + +unfix 4 +run 30000 +Memory usage per processor = 2.05417 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 30000 0.1193433 -2.9677931 0 -2.865783 1.728905 479.6564 + 31000 0.10869597 -3.0331255 0 -2.9402164 -0.36614133 491.53109 + 32000 0.11671309 -3.003635 0 -2.903873 -0.37717771 490.3049 + 33000 0.11357386 -3.0277987 0 -2.9307201 0.46609243 478.52907 + 34000 0.11325318 -3.0277136 0 -2.9309091 0.14887789 487.01132 + 35000 0.11614873 -3.0302671 0 -2.9309876 -0.36332093 487.84102 + 36000 0.11196694 -3.0411493 0 -2.9454442 -0.067640849 486.96511 + 37000 0.12006386 -3.0481451 0 -2.945519 -0.23342373 480.40191 + 38000 0.11842139 -3.0466238 0 -2.9454017 -0.34243775 488.71437 + 39000 0.1198706 -3.0605588 0 -2.9580979 -0.19385979 484.35217 + 40000 0.11191157 -3.0647812 0 -2.9691234 -0.48040337 491.82885 + 41000 0.11291708 -3.065682 0 -2.9691648 -0.2494499 487.47298 + 42000 0.12242643 -3.0738126 0 -2.9691672 -0.36376783 487.84689 + 43000 0.12095077 -3.0725493 0 -2.9691652 -0.36977815 488.33432 + 44000 0.11671309 -3.0789107 0 -2.9791488 -0.22354617 486.65601 + 45000 0.11671309 -3.0688305 0 -2.9690686 -0.25626357 486.86098 + 46000 0.12233634 -3.0703788 0 -2.9658103 -0.26550413 487.14029 + 47000 0.11077381 -3.0604929 0 -2.9658077 -0.1338011 487.70423 + 48000 0.11616048 -3.0761007 0 -2.9768111 -0.26861141 487.1961 + 49000 0.11232937 -3.0728268 0 -2.976812 -0.27614358 488.13299 + 50000 0.11890619 -3.0784515 0 -2.9768151 -0.35807475 488.7576 + 51000 0.1139473 -3.0742097 0 -2.9768119 -0.3599846 488.14034 + 52000 0.11570005 -3.0757089 0 -2.9768129 -0.20273147 488.2635 + 53000 0.11622085 -3.0761556 0 -2.9768145 -0.29363039 485.22966 + 54000 0.11721028 -3.0770006 0 -2.9768137 -0.35379322 486.02806 + 55000 0.11816386 -3.0778183 0 -2.9768164 -0.26890935 486.25412 + 56000 0.12138263 -3.0805663 0 -2.976813 -0.43809353 486.45992 + 57000 0.11368036 -3.0739797 0 -2.9768101 -0.3784405 487.68779 + 58000 0.12624247 -3.0714284 0 -2.9635212 -0.28330741 487.44043 + 59000 0.10749507 -3.0655101 0 -2.9736274 -0.30239742 490.08649 + 60000 0.11976607 -3.0760024 0 -2.9736309 -0.22323075 486.62515 +Loop time of 2.11157 on 1 procs for 30000 steps with 420 atoms + +Pair time (%) = 1.71606 (81.2693) +Neigh time (%) = 0.0706546 (3.34607) +Comm time (%) = 0.0320117 (1.51602) +Outpt time (%) = 0.000283957 (0.0134476) +Other time (%) = 0.292562 (13.8552) + +Nlocal: 420 ave 420 max 420 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 111 ave 111 max 111 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3561 ave 3561 max 3561 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3561 +Ave neighs/atom = 8.47857 +Neighbor list builds = 629 +Dangerous builds = 0 diff --git a/examples/indent/log.indent.1Feb14.linux.4 b/examples/indent/log.indent.1Feb14.linux.4 new file mode 100644 index 000000000..45aca9093 --- /dev/null +++ b/examples/indent/log.indent.1Feb14.linux.4 @@ -0,0 +1,179 @@ +LAMMPS (1 Feb 2014) +# 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 882.849286914813 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:439) + +#dump 1 all atom 250 dump.indent + +#dump 2 all image 1000 image.*.jpg type type # zoom 1.6 adiam 1.5 +#dump_modify 2 pad 5 + +#dump 3 all movie 1000 movie.mpg type type # zoom 1.6 adiam 1.5 +#dump_modify 3 pad 5 + +run 30000 +Memory usage per processor = 2.06074 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 0.12148312 -3.0221147 0 -2.9182755 1.6088803 449.25447 + 19000 0.11884301 -3.0036771 0 -2.9020946 1.5201596 447.11858 + 20000 0.11165616 -3.0037969 0 -2.9083575 1.4074721 461.75507 + 21000 0.11360221 -2.9898243 0 -2.8927215 1.1326553 473.96356 + 22000 0.12149681 -3.024808 0 -2.9209571 0.78922351 473.43584 + 23000 0.11891429 -3.0140734 0 -2.91243 1.2020863 469.92437 + 24000 0.12003368 -3.0195801 0 -2.9169798 0.76069021 473.29691 + 25000 0.12286633 -3.0215711 0 -2.9165496 0.67406806 485.07199 + 26000 0.1177073 -3.0094446 0 -2.9088329 0.33348438 486.6152 + 27000 0.11671309 -3.0183329 0 -2.918571 0.70486163 484.63284 + 28000 0.12675659 -3.0429799 0 -2.9346332 0.66897197 483.34837 + 29000 0.1156808 -3.0381771 0 -2.9392975 0.56595774 485.98334 + 30000 0.11265389 -3.0300644 0 -2.9337722 0.97207041 485.94269 +Loop time of 1.04821 on 4 procs for 30000 steps with 420 atoms + +Pair time (%) = 0.450331 (42.9618) +Neigh time (%) = 0.01888 (1.80116) +Comm time (%) = 0.314544 (30.0076) +Outpt time (%) = 0.000509083 (0.0485668) +Other time (%) = 0.263949 (25.1809) + +Nlocal: 105 ave 120 max 89 min +Histogram: 1 0 1 0 0 0 0 0 1 1 +Nghost: 91.25 ave 99 max 83 min +Histogram: 1 1 0 0 0 0 0 0 0 2 +Neighs: 900.5 ave 1089 max 720 min +Histogram: 2 0 0 0 0 0 0 0 1 1 + +Total # of neighbors = 3602 +Ave neighs/atom = 8.57619 +Neighbor list builds = 616 +Dangerous builds = 0 + +# run without indenter + +unfix 4 +run 30000 +Memory usage per processor = 2.06085 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 30000 0.11265389 -3.0300644 0 -2.9337722 0.97234223 485.80685 + 31000 0.11759958 -3.0552427 0 -2.954723 -0.45428585 489.01075 + 32000 0.1244223 -3.031587 0 -2.9252355 -0.55586882 497.58671 + 33000 0.11512011 -3.045739 0 -2.9473387 0.20493313 482.45319 + 34000 0.12011045 -3.0498103 0 -2.9471445 -0.20993642 490.60496 + 35000 0.12168423 -3.0402933 0 -2.9362822 -0.56627306 496.84137 + 36000 0.12206115 -3.054588 0 -2.9502548 0.024107079 488.42757 + 37000 0.1183082 -3.0513368 0 -2.9502114 -0.049466566 490.53247 + 38000 0.10909549 -3.043269 0 -2.9500183 -0.4203535 494.85852 + 39000 0.11529806 -3.0486455 0 -2.9500931 0.018737728 493.31601 + 40000 0.11343932 -3.0471365 0 -2.9501729 -0.22971202 492.54675 + 41000 0.11812961 -3.0411142 0 -2.9401415 -0.32514863 495.25905 + 42000 0.12105766 -3.0434615 0 -2.939986 -0.040665394 492.97267 + 43000 0.10525203 -3.0425539 0 -2.9525885 -0.16326985 494.40556 + 44000 0.10613869 -3.0431187 0 -2.9523954 -0.16981593 495.58301 + 45000 0.11561112 -3.0514123 0 -2.9525924 -0.17742887 493.63953 + 46000 0.11018146 -3.046615 0 -2.9524361 -0.32577677 498.4112 + 47000 0.10570042 -3.043205 0 -2.9528564 -0.14894466 491.63488 + 48000 0.11339264 -3.049744 0 -2.9528203 -0.09546935 491.51042 + 49000 0.10630296 -3.0434874 0 -2.9526237 -0.18683154 494.0362 + 50000 0.10854184 -3.0455192 0 -2.9527418 -0.23688088 495.39066 + 51000 0.10953314 -3.0512975 0 -2.9576727 -0.083732144 495.75424 + 52000 0.12374024 -3.0529561 0 -2.9471877 -0.32091022 494.47207 + 53000 0.11492903 -3.0453421 0 -2.9471052 -0.23510307 496.33496 + 54000 0.11401393 -3.0339003 0 -2.9364455 0.0060137449 496.63695 + 55000 0.11651709 -3.0359636 0 -2.9363692 -0.32187304 495.2289 + 56000 0.12583256 -3.0438852 0 -2.9363284 -0.18360885 495.28665 + 57000 0.11188382 -3.0423929 0 -2.9467589 -0.097898762 496.68295 + 58000 0.11603787 -3.045827 0 -2.9466422 -0.31359664 498.05865 + 59000 0.12070545 -3.0496657 0 -2.9464913 -0.17444968 494.22795 + 60000 0.11476903 -3.0445911 0 -2.9464909 -0.146398 493.56692 +Loop time of 0.943008 on 4 procs for 30000 steps with 420 atoms + +Pair time (%) = 0.442427 (46.9166) +Neigh time (%) = 0.0189115 (2.00544) +Comm time (%) = 0.326607 (34.6345) +Outpt time (%) = 0.000496209 (0.0526198) +Other time (%) = 0.154567 (16.3908) + +Nlocal: 105 ave 121 max 86 min +Histogram: 1 0 1 0 0 0 0 0 0 2 +Nghost: 92 ave 99 max 86 min +Histogram: 2 0 0 0 0 0 0 0 1 1 +Neighs: 892.25 ave 1084 max 682 min +Histogram: 1 1 0 0 0 0 0 0 0 2 + +Total # of neighbors = 3569 +Ave neighs/atom = 8.49762 +Neighbor list builds = 620 +Dangerous builds = 0 diff --git a/examples/indent/log.indent.min.1Feb14.linux.1 b/examples/indent/log.indent.min.1Feb14.linux.1 new file mode 100644 index 000000000..51b0cbe02 --- /dev/null +++ b/examples/indent/log.indent.min.1Feb14.linux.1 @@ -0,0 +1,404 @@ +LAMMPS (1 Feb 2014) +# 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 2 all image 25 image.*.jpg type type # zoom 1.6 adiam 1.5 +#dump_modify 2 pad 4 + +#dump 3 all movie 25 movie.mpg type type # zoom 1.6 adiam 1.5 +#dump_modify 3 pad 4 + +minimize 1.0e-6 1.0e-6 1000 1000 +WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173) +Memory usage per processor = 2.74073 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 0.0425239 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 (%) = 0.037972 (89.2957) +Neigh time (%) = 0.000494957 (1.16395) +Comm time (%) = 0.000413179 (0.971641) +Outpt time (%) = 7.00951e-05 (0.164837) +Other time (%) = 0.00357366 (8.40388) + +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 4414.24643457407 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 = 2.74073 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 -0.20023556 434.9421 + 140 0 -3.181069 0 -3.180391 -0.1867988 434.23462 + 149 0 -3.1811854 0 -3.1804775 -0.17149229 434.62963 +Loop time of 0.0426731 on 1 procs for 75 steps with 420 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2.06241291025 -3.18047516326 -3.18047748467 + Force two-norm initial, final = 1731.02 0.601744 + Force max component initial, final = 1265.65 0.297585 + Final line search alpha, max atom move = 0.00267208 0.000795171 + Iterations, force evaluations = 75 368 + +Pair time (%) = 0.0337248 (79.0305) +Neigh time (%) = 0.00306416 (7.18053) +Comm time (%) = 0.000451803 (1.05875) +Outpt time (%) = 6.48499e-05 (0.151969) +Other time (%) = 0.00536752 (12.5782) + +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: 3584 ave 3584 max 3584 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3584 +Ave neighs/atom = 8.53333 +Neighbor list builds = 27 +Dangerous builds = 0 + +fix 4 all indent ${k1} sphere 10 12.5 0 6.0 +fix 4 all indent 882.849286914813 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 = 2.74073 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 149 0 -3.1811854 0 -0.18581133 -0.1714388 434.76522 + 150 0 -3.1643579 0 -0.9039795 0.013604142 434.76522 + 160 0 -2.9896502 0 -2.8476201 1.7049354 434.75857 + 170 0 -3.0638049 0 -3.0412807 1.3613793 434.71626 + 180 0 -3.0925759 0 -3.0805454 1.2078809 434.84134 + 190 0 -3.0992403 0 -3.0902396 1.1565899 435.28172 + 200 0 -3.1006774 0 -3.0922078 1.1563293 434.85279 + 210 0 -3.1021512 0 -3.0942343 1.1847386 433.5255 + 220 0 -3.1034865 0 -3.0957045 1.2437301 433.5255 +Loop time of 0.0324862 on 1 procs for 71 steps with 420 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -0.185811329671 -3.09570333014 -3.0957044814 + Force two-norm initial, final = 1763.73 6.22486 + Force max component initial, final = 924.34 1.95519 + Final line search alpha, max atom move = 1.23202e-05 2.40883e-05 + Iterations, force evaluations = 71 282 + +Pair time (%) = 0.0262792 (80.8935) +Neigh time (%) = 0.00164843 (5.07423) +Comm time (%) = 0.000334263 (1.02894) +Outpt time (%) = 6.07967e-05 (0.187146) +Other time (%) = 0.0041635 (12.8162) + +Nlocal: 420 ave 420 max 420 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 109 ave 109 max 109 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3633 ave 3633 max 3633 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3633 +Ave neighs/atom = 8.65 +Neighbor list builds = 14 +Dangerous builds = 0 + +fix 4 all indent ${k1} sphere 10 12.0 0 6.0 +fix 4 all indent 882.849286914813 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 = 2.74073 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 220 0 -3.1034865 0 2.0778483 1.2452636 432.99162 + 230 0 -2.5109892 0 -2.3349564 6.16399 433.43161 + 240 0 -2.8436954 0 -2.7695635 3.9188746 440.0748 + 250 0 -2.8958915 0 -2.859753 3.5873163 443.3911 + 260 0 -2.9335258 0 -2.9180699 3.2586768 446.93395 + 270 0 -2.9587555 0 -2.9449067 3.0495207 450.7898 + 280 0 -2.9632665 0 -2.9508012 2.9704184 455.18424 + 290 0 -2.9663937 0 -2.9548266 2.9251605 455.18424 + 300 0 -2.9815499 0 -2.972728 2.690073 461.16274 + 310 0 -2.998615 0 -2.9900703 2.5025287 462.28498 + 320 0 -3.0171338 0 -3.0096079 2.2589518 464.76762 + 330 0 -3.066495 0 -3.0615455 1.6037908 468.05879 + 340 0 -3.0915645 0 -3.0882311 1.3314881 470.4116 + 350 0 -3.1067793 0 -3.1027465 1.1863784 468.66537 + 360 0 -3.111438 0 -3.1085634 1.133372 471.4241 + 370 0 -3.1144779 0 -3.1118395 1.0503928 471.4241 + 380 0 -3.1187534 0 -3.115652 0.89135021 473.74678 + 390 0 -3.1198286 0 -3.1164385 0.84502104 473.74678 + 400 0 -3.1202166 0 -3.1166667 0.82342171 474.96181 + 410 0 -3.1206604 0 -3.1169627 0.79018217 475.00074 + 418 0 -3.1207429 0 -3.1171141 0.77776922 473.85863 +Loop time of 0.089386 on 1 procs for 198 steps with 420 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + 2.07784826507 -3.11711145486 -3.11711413336 + Force two-norm initial, final = 2348.2 0.758541 + Force max component initial, final = 1038.98 0.227243 + Final line search alpha, max atom move = 0.00310726 0.000706103 + Iterations, force evaluations = 198 764 + +Pair time (%) = 0.0712759 (79.7395) +Neigh time (%) = 0.00549102 (6.14304) +Comm time (%) = 0.00098896 (1.10639) +Outpt time (%) = 0.000168562 (0.188578) +Other time (%) = 0.0114615 (12.8225) + +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: 3612 ave 3612 max 3612 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3612 +Ave neighs/atom = 8.6 +Neighbor list builds = 46 +Dangerous builds = 0 + +fix 4 all indent ${k1} sphere 10 11.4 0 6.0 +fix 4 all indent 882.849286914813 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 = 2.74073 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 418 0 -3.1207429 0 4.5511735 0.77738319 474.09394 + 420 0 -3.0629926 0 1.9444704 1.3379171 473.98211 + 430 0 -2.6813506 0 -2.4214349 4.7277839 473.31189 + 440 0 -2.8631611 0 -2.7958919 3.6555407 477.0175 + 450 0 -2.9314239 0 -2.897992 3.1393288 481.94369 + 460 0 -2.9620386 0 -2.9480925 2.7967516 491.0709 + 470 0 -2.9748225 0 -2.9605783 2.6387787 491.13394 + 480 0 -2.984083 0 -2.9712966 2.5491081 491.9717 + 490 0 -2.9886661 0 -2.9779169 2.4836251 493.12793 + 500 0 -2.9929304 0 -2.9843848 2.4179024 493.50247 + 510 0 -3.0014663 0 -2.9928884 2.3117132 495.11638 + 520 0 -3.0255297 0 -3.0197482 2.0516501 496.59829 + 530 0 -3.0475992 0 -3.0428515 1.8691696 496.97347 + 540 0 -3.0552715 0 -3.0499976 1.7904182 496.00133 + 550 0 -3.061395 0 -3.0556631 1.6863886 495.72563 + 560 0 -3.0651 0 -3.0590723 1.6279321 495.24659 + 570 0 -3.0673019 0 -3.0610166 1.5949476 494.64061 + 580 0 -3.0687599 0 -3.0621893 1.5269488 497.3911 + 586 0 -3.0694654 0 -3.0627953 1.5123574 497.3911 +Loop time of 0.0674939 on 1 procs for 168 steps with 420 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + 4.55117353041 -3.06279311906 -3.06279529487 + Force two-norm initial, final = 2972.98 2.60071 + Force max component initial, final = 1399.42 0.742189 + Final line search alpha, max atom move = 0.00013057 9.69073e-05 + Iterations, force evaluations = 168 577 + +Pair time (%) = 0.0539668 (79.958) +Neigh time (%) = 0.0038271 (5.67028) +Comm time (%) = 0.00071764 (1.06327) +Outpt time (%) = 0.000156879 (0.232435) +Other time (%) = 0.00882554 (13.0761) + +Nlocal: 420 ave 420 max 420 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 118 ave 118 max 118 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3637 ave 3637 max 3637 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3637 +Ave neighs/atom = 8.65952 +Neighbor list builds = 32 +Dangerous builds = 0 + +fix 4 all indent ${k1} sphere 10 11.2 0 6.0 +fix 4 all indent 882.849286914813 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 = 2.74081 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 586 0 -3.0694654 0 -2.5610272 1.5148154 496.584 + 590 0 -2.9807015 0 -2.8962768 2.3098422 496.58447 + 600 0 -2.9891378 0 -2.966537 2.3737377 496.58482 + 610 0 -2.9927542 0 -2.9765217 2.3647514 496.68053 + 620 0 -3.0027846 0 -2.9911735 2.3024398 496.99879 + 630 0 -3.0120047 0 -3.0013041 2.2445443 497.3327 + 640 0 -3.0199795 0 -3.0109861 2.2085552 497.48784 + 650 0 -3.0252192 0 -3.0168447 2.1840453 497.61838 + 660 0 -3.0285753 0 -3.020419 2.1577783 498.09493 + 670 0 -3.032151 0 -3.0245432 2.1160278 498.75158 + 680 0 -3.0334423 0 -3.0260628 2.0715843 498.99145 + 690 0 -3.0348442 0 -3.0277896 2.0397454 499.38565 + 700 0 -3.0373291 0 -3.0303879 1.950985 499.35774 + 710 0 -3.0413907 0 -3.034156 1.8600169 501.53756 + 714 0 -3.0418366 0 -3.0343319 1.8536192 501.53756 +Loop time of 0.060724 on 1 procs for 128 steps with 420 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2.56102720477 -3.0343306266 -3.03433194949 + Force two-norm initial, final = 485.313 7.6949 + Force max component initial, final = 233.682 1.75894 + Final line search alpha, max atom move = 0.000202561 0.000356292 + Iterations, force evaluations = 128 518 + +Pair time (%) = 0.048727 (80.2434) +Neigh time (%) = 0.0034678 (5.71075) +Comm time (%) = 0.000708818 (1.16728) +Outpt time (%) = 0.000118494 (0.195135) +Other time (%) = 0.00770187 (12.6834) + +Nlocal: 420 ave 420 max 420 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 117 ave 117 max 117 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3707 ave 3707 max 3707 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3707 +Ave neighs/atom = 8.82619 +Neighbor list builds = 29 +Dangerous builds = 0 + +fix 4 all indent ${k1} sphere 10 11.0 0 6.0 +fix 4 all indent 882.849286914813 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 = 2.74081 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 714 0 -3.0418366 0 -2.5647674 1.8523771 501.87385 + 720 0 -2.9615831 0 -2.9005481 2.6557784 501.89551 + 730 0 -2.9642041 0 -2.9367288 2.732803 502.11719 + 740 0 -2.9666385 0 -2.9495445 2.7501461 501.9651 + 750 0 -2.972902 0 -2.9544262 2.6982499 501.913 + 760 0 -2.9761809 0 -2.9613793 2.7071736 501.90871 + 770 0 -2.9840571 0 -2.9666566 2.6500893 501.90871 + 780 0 -2.9871658 0 -2.9704099 2.6464522 501.59836 + 790 0 -2.9969968 0 -2.9807461 2.6151906 501.40924 + 800 0 -3.0051819 0 -2.9894906 2.5702395 501.37371 + 810 0 -3.0071904 0 -2.9916568 2.5671087 501.33912 + 820 0 -3.0079125 0 -2.9925277 2.5615763 502.01846 + 827 0 -3.0081656 0 -2.9928086 2.5580601 502.05698 +Loop time of 0.0602961 on 1 procs for 113 steps with 420 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2.56476735837 -2.99280857633 -2.9928086311 + Force two-norm initial, final = 447.674 1.83102 + Force max component initial, final = 195.835 0.221915 + Final line search alpha, max atom move = 6.85287e-06 1.52076e-06 + Iterations, force evaluations = 113 508 + +Pair time (%) = 0.0482583 (80.0356) +Neigh time (%) = 0.00370264 (6.14077) +Comm time (%) = 0.000731945 (1.21392) +Outpt time (%) = 0.000100374 (0.166469) +Other time (%) = 0.00750279 (12.4433) + +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: 3803 ave 3803 max 3803 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3803 +Ave neighs/atom = 9.05476 +Neighbor list builds = 31 +Dangerous builds = 0 diff --git a/examples/indent/log.indent.min.1Feb14.linux.4 b/examples/indent/log.indent.min.1Feb14.linux.4 new file mode 100644 index 000000000..7f14a43c8 --- /dev/null +++ b/examples/indent/log.indent.min.1Feb14.linux.4 @@ -0,0 +1,405 @@ +LAMMPS (1 Feb 2014) +# 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 2 all image 25 image.*.jpg type type # zoom 1.6 adiam 1.5 +#dump_modify 2 pad 4 + +#dump 3 all movie 25 movie.mpg type type # zoom 1.6 adiam 1.5 +#dump_modify 3 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 0.0168951 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 (%) = 0.00975549 (57.7417) +Neigh time (%) = 0.000121534 (0.719346) +Comm time (%) = 0.00325423 (19.2615) +Outpt time (%) = 0.00011605 (0.686889) +Other time (%) = 0.00364774 (21.5906) + +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 4414.24643457407 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 -0.20918126 435.18508 + 130 0 -3.1809911 0 -3.1802835 -0.19952199 435.02873 + 140 0 -3.1812648 0 -3.1804983 -0.1536603 433.52101 + 146 0 -3.1812507 0 -3.1805455 -0.14792876 435.60369 +Loop time of 0.0170696 on 4 procs for 72 steps with 420 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2.06241374157 -3.1805424084 -3.18054549688 + Force two-norm initial, final = 1731.02 0.648868 + Force max component initial, final = 1265.65 0.243588 + Final line search alpha, max atom move = 0.00411247 0.00100175 + Iterations, force evaluations = 72 345 + +Pair time (%) = 0.00818044 (47.9241) +Neigh time (%) = 0.000614583 (3.60046) +Comm time (%) = 0.00340056 (19.9218) +Outpt time (%) = 0.000127673 (0.747957) +Other time (%) = 0.00474632 (27.8057) + +Nlocal: 105 ave 110 max 99 min +Histogram: 1 1 0 0 0 0 0 0 0 2 +Nghost: 93 ave 95 max 90 min +Histogram: 1 0 0 0 1 0 0 0 0 2 +Neighs: 900.5 ave 991 max 795 min +Histogram: 1 1 0 0 0 0 0 0 0 2 + +Total # of neighbors = 3602 +Ave neighs/atom = 8.57619 +Neighbor list builds = 20 +Dangerous builds = 0 + +fix 4 all indent ${k1} sphere 10 12.5 0 6.0 +fix 4 all indent 882.849286914813 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 -3.1812507 0 -0.19362668 -0.14835915 434.34002 + 150 0 -3.0139224 0 -2.1509399 1.2746122 434.3403 + 160 0 -3.0194803 0 -2.9695748 1.6379418 434.34235 + 170 0 -3.0791621 0 -3.0643991 1.2982776 434.34066 + 180 0 -3.0976992 0 -3.0876817 1.1785055 434.99297 + 190 0 -3.1011034 0 -3.0933162 1.177501 434.36151 + 196 0 -3.101384 0 -3.093552 1.1763591 434.56832 +Loop time of 0.00935769 on 4 procs for 50 steps with 420 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -0.193626681647 -3.09355173343 -3.09355201119 + Force two-norm initial, final = 1761.84 3.77378 + Force max component initial, final = 925.281 0.741268 + Final line search alpha, max atom move = 8.16442e-06 6.05202e-06 + Iterations, force evaluations = 50 179 + +Pair time (%) = 0.00431252 (46.0853) +Neigh time (%) = 0.000466645 (4.98675) +Comm time (%) = 0.0018518 (19.789) +Outpt time (%) = 8.27312e-05 (0.884099) +Other time (%) = 0.002644 (28.2549) + +Nlocal: 105 ave 112 max 98 min +Histogram: 1 0 1 0 0 0 0 1 0 1 +Nghost: 94.5 ave 97 max 92 min +Histogram: 1 0 1 0 0 0 0 0 1 1 +Neighs: 912.75 ave 1012 max 810 min +Histogram: 1 0 1 0 0 0 0 0 1 1 + +Total # of neighbors = 3651 +Ave neighs/atom = 8.69286 +Neighbor list builds = 15 +Dangerous builds = 0 + +fix 4 all indent ${k1} sphere 10 12.0 0 6.0 +fix 4 all indent 882.849286914813 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 -3.101384 0 2.0685206 1.175426 434.91329 + 200 0 -2.7636455 0 -1.0998236 3.845322 434.90722 + 210 0 -2.7400198 0 -2.5636998 4.5111706 434.85438 + 220 0 -2.8544322 0 -2.8143558 3.8164599 441.10314 + 230 0 -2.9053821 0 -2.8748243 3.4509052 443.16362 + 240 0 -2.9336393 0 -2.9178903 3.1887133 446.32345 + 250 0 -2.9476213 0 -2.9353019 3.0616994 448.49386 + 260 0 -2.9570838 0 -2.9455155 2.9376727 451.97386 + 270 0 -2.9689281 0 -2.9578275 2.8316438 457.18765 + 280 0 -2.9748011 0 -2.9654648 2.7862357 457.989 + 290 0 -2.9889836 0 -2.9806176 2.5953846 459.49997 + 300 0 -3.0041161 0 -2.9952343 2.4349847 462.63608 + 310 0 -3.011901 0 -3.003921 2.3164192 462.63608 + 320 0 -3.0576072 0 -3.0503749 1.6137857 468.46632 + 330 0 -3.0797 0 -3.0755735 1.4331912 469.59287 + 340 0 -3.0978292 0 -3.0935875 1.2415604 471.43131 + 350 0 -3.1030388 0 -3.0994817 1.1855922 471.43131 + 360 0 -3.1128512 0 -3.1097503 1.096837 469.69029 + 370 0 -3.1148659 0 -3.1119534 1.0489288 470.95557 + 380 0 -3.1166378 0 -3.1136569 0.98288209 473.66763 + 390 0 -3.1193105 0 -3.1160328 0.87791426 471.97237 + 400 0 -3.1206215 0 -3.1170125 0.78375684 473.92596 + 410 0 -3.1208112 0 -3.117148 0.76964642 475.39426 + 416 0 -3.1208738 0 -3.1171963 0.763393 474.17968 +Loop time of 0.0445333 on 4 procs for 220 steps with 420 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + 2.06852056346 -3.11719356011 -3.11719629261 + Force two-norm initial, final = 2343.13 0.489927 + Force max component initial, final = 1038.51 0.0921925 + Final line search alpha, max atom move = 0.00296916 0.000273734 + Iterations, force evaluations = 220 848 + +Pair time (%) = 0.0204562 (45.9347) +Neigh time (%) = 0.00166583 (3.74064) +Comm time (%) = 0.0099439 (22.3292) +Outpt time (%) = 0.000369072 (0.828756) +Other time (%) = 0.0120983 (27.1668) + +Nlocal: 105 ave 122 max 89 min +Histogram: 1 1 0 0 0 0 0 1 0 1 +Nghost: 89.5 ave 98 max 82 min +Histogram: 1 0 0 1 0 1 0 0 0 1 +Neighs: 901.5 ave 1096 max 713 min +Histogram: 1 1 0 0 0 0 0 0 1 1 + +Total # of neighbors = 3606 +Ave neighs/atom = 8.58571 +Neighbor list builds = 53 +Dangerous builds = 0 + +fix 4 all indent ${k1} sphere 10 11.4 0 6.0 +fix 4 all indent 882.849286914813 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 = 2.74744 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 416 0 -3.1208738 0 4.5726242 0.76329108 474.24299 + 420 0 -2.7921115 0 0.12554168 3.208605 473.97607 + 430 0 -2.7757713 0 -2.5174284 4.1005727 473.9787 + 440 0 -2.8622562 0 -2.8246751 3.6723228 477.12966 + 450 0 -2.937786 0 -2.909592 3.0648237 484.85615 + 460 0 -2.97273 0 -2.9564121 2.7383277 488.78876 + 470 0 -2.9835994 0 -2.9700404 2.563441 491.80148 + 480 0 -2.9879154 0 -2.9761033 2.5160526 491.96498 + 490 0 -2.9916932 0 -2.9820721 2.4627562 493.83702 + 500 0 -3.001486 0 -2.9936395 2.3293593 494.85915 + 510 0 -3.0335777 0 -3.0270601 1.9771348 497.06866 + 520 0 -3.0489472 0 -3.0436257 1.8483891 497.01921 + 530 0 -3.0557407 0 -3.0503519 1.7746631 496.65321 + 540 0 -3.0607842 0 -3.0547376 1.6643506 497.17452 + 550 0 -3.0667068 0 -3.0598216 1.4983736 500.95093 + 560 0 -3.0695111 0 -3.0626813 1.4851269 499.05662 + 570 0 -3.0728017 0 -3.0657511 1.4648801 498.07014 + 580 0 -3.0738418 0 -3.0668835 1.4561546 498.07014 + 590 0 -3.0764099 0 -3.0693885 1.4545514 497.99673 + 600 0 -3.0818748 0 -3.0747706 1.43346 498.38846 + 610 0 -3.0822295 0 -3.0751338 1.4354444 498.38846 + 620 0 -3.082426 0 -3.0753487 1.4397055 497.93724 + 622 0 -3.0824212 0 -3.0753552 1.4395296 497.93724 +Loop time of 0.038512 on 4 procs for 206 steps with 420 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + 4.57262417707 -3.07535244818 -3.07535522656 + Force two-norm initial, final = 2978.09 1.12104 + Force max component initial, final = 1400.85 0.44337 + Final line search alpha, max atom move = 0.00595121 0.00263859 + Iterations, force evaluations = 206 720 + +Pair time (%) = 0.0172448 (44.7778) +Neigh time (%) = 0.00121301 (3.14971) +Comm time (%) = 0.00913364 (23.7163) +Outpt time (%) = 0.000345349 (0.896732) +Other time (%) = 0.0105752 (27.4594) + +Nlocal: 105 ave 123 max 89 min +Histogram: 2 0 0 0 0 0 0 0 1 1 +Nghost: 95.5 ave 105 max 87 min +Histogram: 1 1 0 0 0 0 0 1 0 1 +Neighs: 904.75 ave 1103 max 718 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 3619 +Ave neighs/atom = 8.61667 +Neighbor list builds = 39 +Dangerous builds = 0 + +fix 4 all indent ${k1} sphere 10 11.2 0 6.0 +fix 4 all indent 882.849286914813 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 = 2.74744 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 622 0 -3.0824212 0 -2.5558044 1.4393841 497.98759 + 630 0 -2.9990709 0 -2.9502024 2.2860407 498.00801 + 640 0 -3.0064013 0 -2.9810478 2.2922801 497.90024 + 650 0 -3.0097157 0 -2.9948668 2.314644 497.75126 + 660 0 -3.0165998 0 -3.0052994 2.3153482 497.51161 + 670 0 -3.0231017 0 -3.012251 2.2916257 497.00169 + 680 0 -3.0304422 0 -3.0203383 2.2695844 497.00368 + 690 0 -3.0346029 0 -3.0248205 2.2468155 497.00368 + 700 0 -3.036641 0 -3.0270583 2.2296664 497.6363 + 710 0 -3.037401 0 -3.0277122 2.2211151 498.04962 + 711 0 -3.0374016 0 -3.0277127 2.221111 498.04962 +Loop time of 0.019655 on 4 procs for 89 steps with 420 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2.55580440685 -3.02771223773 -3.02771273695 + Force two-norm initial, final = 490.137 4.69177 + Force max component initial, final = 232.239 2.5669 + Final line search alpha, max atom move = 9.39778e-06 2.41232e-05 + Iterations, force evaluations = 89 359 + +Pair time (%) = 0.00871509 (44.3404) +Neigh time (%) = 0.000852227 (4.33593) +Comm time (%) = 0.00470811 (23.9538) +Outpt time (%) = 0.0001598 (0.813025) +Other time (%) = 0.00521976 (26.5569) + +Nlocal: 105 ave 122 max 88 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 96.75 ave 107 max 86 min +Histogram: 1 1 0 0 0 0 0 0 0 2 +Neighs: 935.5 ave 1131 max 760 min +Histogram: 2 0 0 0 0 0 0 0 1 1 + +Total # of neighbors = 3742 +Ave neighs/atom = 8.90952 +Neighbor list builds = 27 +Dangerous builds = 0 + +fix 4 all indent ${k1} sphere 10 11.0 0 6.0 +fix 4 all indent 882.849286914813 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 = 2.74744 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 711 0 -3.0374016 0 -2.5400948 2.2234368 497.52862 + 720 0 -2.9467221 0 -2.9050784 3.1683023 497.59856 + 730 0 -2.9511837 0 -2.9319657 3.2028566 497.43904 + 740 0 -2.9618885 0 -2.9417829 3.10431 498.05306 + 750 0 -2.9627467 0 -2.9447731 3.0959012 498.05306 + 760 0 -2.9641239 0 -2.9470922 3.0777312 498.32613 + 770 0 -2.9700494 0 -2.9509269 3.0196934 498.5897 + 780 0 -2.9749707 0 -2.9573574 2.997151 498.94648 + 790 0 -2.9845528 0 -2.9661482 2.9379015 499.2991 + 800 0 -2.994962 0 -2.9772454 2.8800592 499.10677 + 810 0 -2.9980155 0 -2.9808077 2.8692662 499.10677 + 820 0 -2.9989391 0 -2.9817793 2.8656279 499.65704 + 825 0 -2.9991788 0 -2.9820879 2.8660089 499.65704 +Loop time of 0.0272222 on 4 procs for 114 steps with 420 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2.54009483624 -2.98208743291 -2.98208787345 + Force two-norm initial, final = 458.759 2.33644 + Force max component initial, final = 204.211 0.365055 + Final line search alpha, max atom move = 3.33864e-05 1.21879e-05 + Iterations, force evaluations = 114 498 + +Pair time (%) = 0.0122632 (45.0484) +Neigh time (%) = 0.00070715 (2.59769) +Comm time (%) = 0.00696242 (25.5762) +Outpt time (%) = 0.000183165 (0.672851) +Other time (%) = 0.0071063 (26.1048) + +Nlocal: 105 ave 125 max 86 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 99.5 ave 109 max 90 min +Histogram: 1 1 0 0 0 0 0 0 1 1 +Neighs: 948.25 ave 1245 max 710 min +Histogram: 2 0 0 0 0 0 0 1 0 1 + +Total # of neighbors = 3793 +Ave neighs/atom = 9.03095 +Neighbor list builds = 22 +Dangerous builds = 0 diff --git a/examples/meam/log.meam.1Feb14.linux.1 b/examples/meam/log.meam.1Feb14.linux.1 new file mode 100644 index 000000000..802805ffe --- /dev/null +++ b/examples/meam/log.meam.1Feb14.linux.1 @@ -0,0 +1,67 @@ +LAMMPS (1 Feb 2014) +# 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 + reading atoms ... + 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 2 all image 10 image.*.jpg element element # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 element Si C + +#dump 3 all movie 10 movie.mpg element element # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 element Si C + +run 100 +Memory usage per processor = 5.10824 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 0.0835102 on 1 procs for 100 steps with 128 atoms + +Pair time (%) = 0.0802212 (96.0616) +Neigh time (%) = 0.00220895 (2.64513) +Comm time (%) = 0.000565529 (0.677198) +Outpt time (%) = 0.000127792 (0.153026) +Other time (%) = 0.000386715 (0.463075) + +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.1Feb14.linux.4 b/examples/meam/log.meam.1Feb14.linux.4 new file mode 100644 index 000000000..4752971af --- /dev/null +++ b/examples/meam/log.meam.1Feb14.linux.4 @@ -0,0 +1,67 @@ +LAMMPS (1 Feb 2014) +# 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 + reading atoms ... + 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 2 all image 10 image.*.jpg element element # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 element Si C + +#dump 3 all movie 10 movie.mpg element element # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 element Si C + +run 100 +Memory usage per processor = 4.99306 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 0.0331262 on 4 procs for 100 steps with 128 atoms + +Pair time (%) = 0.0293604 (88.6321) +Neigh time (%) = 0.000602961 (1.82019) +Comm time (%) = 0.00270861 (8.17666) +Outpt time (%) = 0.000221252 (0.667908) +Other time (%) = 0.000232935 (0.703175) + +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.1Feb14.linux.1 b/examples/meam/log.meam.shear.1Feb14.linux.1 new file mode 100644 index 000000000..55c09b760 --- /dev/null +++ b/examples/meam/log.meam.shear.1Feb14.linux.1 @@ -0,0 +1,172 @@ +LAMMPS (1 Feb 2014) +# 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:439) + +timestep 0.001 +run 100 +Memory usage per processor = 6.77654 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 1.5888 on 1 procs for 100 steps with 1912 atoms + +Pair time (%) = 1.56768 (98.671) +Neigh time (%) = 0.0145421 (0.915289) +Comm time (%) = 0.0015583 (0.0980806) +Outpt time (%) = 6.31809e-05 (0.00397665) +Other time (%) = 0.00495219 (0.311694) + +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 2 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 2 pad 4 + +#dump 3 all movie 100 movie.mpg type type # axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0 +#dump_modify 3 pad 4 + +thermo 100 +thermo_modify temp new2d +WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:439) + +reset_timestep 0 +run 3000 +Memory usage per processor = 6.95312 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 50.7057 on 1 procs for 3000 steps with 1912 atoms + +Pair time (%) = 49.8856 (98.3827) +Neigh time (%) = 0.619792 (1.22233) +Comm time (%) = 0.0500011 (0.0986104) +Outpt time (%) = 0.00052166 (0.0010288) +Other time (%) = 0.14977 (0.295371) + +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.1Feb14.linux.4 b/examples/meam/log.meam.shear.1Feb14.linux.4 new file mode 100644 index 000000000..1c6ed0257 --- /dev/null +++ b/examples/meam/log.meam.shear.1Feb14.linux.4 @@ -0,0 +1,172 @@ +LAMMPS (1 Feb 2014) +# 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:439) + +timestep 0.001 +run 100 +Memory usage per processor = 5.96074 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 0.443615 on 4 procs for 100 steps with 1912 atoms + +Pair time (%) = 0.425855 (95.9965) +Neigh time (%) = 0.00376439 (0.848572) +Comm time (%) = 0.0119869 (2.7021) +Outpt time (%) = 0.000107288 (0.024185) +Other time (%) = 0.00190133 (0.428599) + +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 2 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 2 pad 4 + +#dump 3 all movie 100 movie.mpg type type # axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0 +#dump_modify 3 pad 4 + +thermo 100 +thermo_modify temp new2d +WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:439) + +reset_timestep 0 +run 3000 +Memory usage per processor = 6.00501 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 13.8878 on 4 procs for 3000 steps with 1912 atoms + +Pair time (%) = 13.3534 (96.1521) +Neigh time (%) = 0.160926 (1.15876) +Comm time (%) = 0.316833 (2.28138) +Outpt time (%) = 0.000683129 (0.00491891) +Other time (%) = 0.0559426 (0.402818) + +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.1Feb14.linux.1 b/examples/melt/log.melt.1Feb14.linux.1 new file mode 100644 index 000000000..9eb6f5988 --- /dev/null +++ b/examples/melt/log.melt.1Feb14.linux.1 @@ -0,0 +1,63 @@ +LAMMPS (1 Feb 2014) +# 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 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 + +#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 + +thermo 50 +run 250 +Memory usage per processor = 2.35377 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 0.723551 on 1 procs for 250 steps with 4000 atoms + +Pair time (%) = 0.608158 (84.0518) +Neigh time (%) = 0.0826616 (11.4244) +Comm time (%) = 0.0138171 (1.90962) +Outpt time (%) = 9.58443e-05 (0.0132464) +Other time (%) = 0.0188186 (2.60087) + +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.1Feb14.linux.4 b/examples/melt/log.melt.1Feb14.linux.4 new file mode 100644 index 000000000..27a0eff37 --- /dev/null +++ b/examples/melt/log.melt.1Feb14.linux.4 @@ -0,0 +1,63 @@ +LAMMPS (1 Feb 2014) +# 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 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 + +#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 + +thermo 50 +run 250 +Memory usage per processor = 1.88303 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 0.209819 on 4 procs for 250 steps with 4000 atoms + +Pair time (%) = 0.159745 (76.1344) +Neigh time (%) = 0.0218451 (10.4114) +Comm time (%) = 0.0226035 (10.7728) +Outpt time (%) = 0.000118613 (0.0565311) +Other time (%) = 0.00550741 (2.62483) + +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.1Feb14.linux.1 b/examples/micelle/log.micelle.1Feb14.linux.1 new file mode 100644 index 000000000..75290e966 --- /dev/null +++ b/examples/micelle/log.micelle.1Feb14.linux.1 @@ -0,0 +1,215 @@ +LAMMPS (1 Feb 2014) +# 2d micelle simulation + +dimension 2 + +neighbor 0.3 bin +neigh_modify delay 5 + +atom_style bond + +# Soft potential push-off + +read_data data.micelle + orthogonal box = (0 0 -0.1) to (35.8569 35.8569 0.1) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 1200 atoms + scanning bonds ... + 1 = max bonds/atom + reading bonds ... + 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 = 2.47979 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 0.161192 on 1 procs for 1000 steps with 1200 atoms + +Pair time (%) = 0.10344 (64.1721) +Bond time (%) = 0.00639391 (3.96664) +Neigh time (%) = 0.019408 (12.0403) +Comm time (%) = 0.00402379 (2.49627) +Outpt time (%) = 0.00023222 (0.144064) +Other time (%) = 0.0276937 (17.1806) + +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 2 all image 2000 image.*.jpg type type zoom 1.6 +#dump_modify 2 pad 5 adiam 1 0.5 adiam 2 1.5 adiam 3 1.0 adiam 4 0.75 + +#dump 3 all movie 2000 movie.mpg type type zoom 1.6 +#dump_modify 3 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 = 2.63238 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 13.5248 on 1 procs for 60000 steps with 1200 atoms + +Pair time (%) = 9.22542 (68.2113) +Bond time (%) = 0.386645 (2.85879) +Neigh time (%) = 1.98116 (14.6484) +Comm time (%) = 0.342358 (2.53134) +Outpt time (%) = 0.000705719 (0.00521797) +Other time (%) = 1.58848 (11.745) + +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.1Feb14.linux.4 b/examples/micelle/log.micelle.1Feb14.linux.4 new file mode 100644 index 000000000..baba789cb --- /dev/null +++ b/examples/micelle/log.micelle.1Feb14.linux.4 @@ -0,0 +1,215 @@ +LAMMPS (1 Feb 2014) +# 2d micelle simulation + +dimension 2 + +neighbor 0.3 bin +neigh_modify delay 5 + +atom_style bond + +# Soft potential push-off + +read_data data.micelle + orthogonal box = (0 0 -0.1) to (35.8569 35.8569 0.1) + 2 by 2 by 1 MPI processor grid + reading atoms ... + 1200 atoms + scanning bonds ... + 1 = max bonds/atom + reading bonds ... + 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 = 2.79957 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 0.0566852 on 4 procs for 1000 steps with 1200 atoms + +Pair time (%) = 0.0265669 (46.8675) +Bond time (%) = 0.00169075 (2.98269) +Neigh time (%) = 0.00560409 (9.88633) +Comm time (%) = 0.0120407 (21.2413) +Outpt time (%) = 0.000412762 (0.728166) +Other time (%) = 0.01037 (18.294) + +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 2 all image 2000 image.*.jpg type type zoom 1.6 +#dump_modify 2 pad 5 adiam 1 0.5 adiam 2 1.5 adiam 3 1.0 adiam 4 0.75 + +#dump 3 all movie 2000 movie.mpg type type zoom 1.6 +#dump_modify 3 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 = 2.79957 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 4.35988 on 4 procs for 60000 steps with 1200 atoms + +Pair time (%) = 2.35274 (53.9636) +Bond time (%) = 0.0979231 (2.24601) +Neigh time (%) = 0.561045 (12.8684) +Comm time (%) = 0.839245 (19.2493) +Outpt time (%) = 0.00117868 (0.0270348) +Other time (%) = 0.507739 (11.6457) + +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.1Feb14.linux.1 b/examples/min/log.min.1Feb14.linux.1 new file mode 100644 index 000000000..97b1c1f5b --- /dev/null +++ b/examples/min/log.min.1Feb14.linux.1 @@ -0,0 +1,118 @@ +LAMMPS (1 Feb 2014) +# 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 2 all image 50 image.*.jpg type type # zoom 1.6 adiam 1.5 +#dump_modify 2 pad 4 + +#dump 3 all movie 50 movie.mpg type type # zoom 1.6 adiam 1.5 +#dump_modify 3 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 0.199423 on 1 procs for 1000 steps with 800 atoms + +Pair time (%) = 0.127195 (63.7817) +Neigh time (%) = 0.0478823 (24.0104) +Comm time (%) = 0.00542498 (2.72034) +Outpt time (%) = 0.000106335 (0.0533212) +Other time (%) = 0.0188138 (9.43415) + +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 = 2.74946 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 0.278112 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 (%) = 0.231226 (83.1415) +Neigh time (%) = 0.0193577 (6.96039) +Comm time (%) = 0.00456548 (1.6416) +Outpt time (%) = 7.00951e-05 (0.0252039) +Other time (%) = 0.0228922 (8.2313) + +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.1Feb14.linux.4 b/examples/min/log.min.1Feb14.linux.4 new file mode 100644 index 000000000..12458c632 --- /dev/null +++ b/examples/min/log.min.1Feb14.linux.4 @@ -0,0 +1,118 @@ +LAMMPS (1 Feb 2014) +# 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 2 all image 50 image.*.jpg type type # zoom 1.6 adiam 1.5 +#dump_modify 2 pad 4 + +#dump 3 all movie 50 movie.mpg type type # zoom 1.6 adiam 1.5 +#dump_modify 3 pad 4 + +thermo 100 + +run 1000 +Memory usage per processor = 2.06115 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 0.066597 on 4 procs for 1000 steps with 800 atoms + +Pair time (%) = 0.0324514 (48.728) +Neigh time (%) = 0.012701 (19.0714) +Comm time (%) = 0.0137331 (20.6212) +Outpt time (%) = 0.000190914 (0.28667) +Other time (%) = 0.00752062 (11.2927) + +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 0.100178 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 (%) = 0.0639488 (63.8349) +Neigh time (%) = 0.00472444 (4.71603) +Comm time (%) = 0.015418 (15.3905) +Outpt time (%) = 0.000124454 (0.124233) +Other time (%) = 0.0159628 (15.9343) + +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.1Feb14.linux.1 b/examples/min/log.min.box.1Feb14.linux.1 new file mode 100644 index 000000000..6b21fac42 --- /dev/null +++ b/examples/min/log.min.box.1Feb14.linux.1 @@ -0,0 +1,356 @@ +LAMMPS (1 Feb 2014) +# 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 2 all image 500 image.*.jpg type type # zoom 1.6 adiam 1.5 +#dump_modify 2 pad 4 + +#dump 3 all movie 500 movie.mpg type type # zoom 1.6 adiam 1.5 +#dump_modify 3 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 0.200018 on 1 procs for 1000 steps with 800 atoms + +Pair time (%) = 0.127843 (63.9158) +Neigh time (%) = 0.0480146 (24.0052) +Comm time (%) = 0.00542927 (2.71439) +Outpt time (%) = 0.000105858 (0.0529242) +Other time (%) = 0.018625 (9.31168) + +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 = 2.74946 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 0.278073 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 (%) = 0.231544 (83.2672) +Neigh time (%) = 0.0193498 (6.95854) +Comm time (%) = 0.00450826 (1.62125) +Outpt time (%) = 6.7234e-05 (0.0241786) +Other time (%) = 0.022604 (8.12879) + +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 = 2.74946 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 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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 2.59925 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 (%) = 1.93873 (74.5878) +Neigh time (%) = 0.00854492 (0.328745) +Comm time (%) = 0.0286736 (1.10315) +Outpt time (%) = 0.00297666 (0.11452) +Other time (%) = 0.620332 (23.8658) + +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.1Feb14.linux.4 b/examples/min/log.min.box.1Feb14.linux.4 new file mode 100644 index 000000000..9c55a1967 --- /dev/null +++ b/examples/min/log.min.box.1Feb14.linux.4 @@ -0,0 +1,356 @@ +LAMMPS (1 Feb 2014) +# 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 2 all image 500 image.*.jpg type type # zoom 1.6 adiam 1.5 +#dump_modify 2 pad 4 + +#dump 3 all movie 500 movie.mpg type type # zoom 1.6 adiam 1.5 +#dump_modify 3 pad 4 + +thermo 100 + +run 1000 +Memory usage per processor = 2.06115 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 0.0672228 on 4 procs for 1000 steps with 800 atoms + +Pair time (%) = 0.0325756 (48.4591) +Neigh time (%) = 0.012749 (18.9652) +Comm time (%) = 0.0136126 (20.25) +Outpt time (%) = 0.000190377 (0.283203) +Other time (%) = 0.00809526 (12.0424) + +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 = 2.7478 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 0.103336 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 (%) = 0.0650657 (62.9653) +Neigh time (%) = 0.00482118 (4.66555) +Comm time (%) = 0.0168168 (16.2739) +Outpt time (%) = 0.000125468 (0.121417) +Other time (%) = 0.0165067 (15.9739) + +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 = 2.7478 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 1.01754 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 (%) = 0.498018 (48.9434) +Neigh time (%) = 0.0017876 (0.175679) +Comm time (%) = 0.107307 (10.5457) +Outpt time (%) = 0.00365829 (0.359524) +Other time (%) = 0.406768 (39.9757) + +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.1Feb14.linux.1 b/examples/msst/log.msst.1Feb14.linux.1 new file mode 100644 index 000000000..b37b9dc64 --- /dev/null +++ b/examples/msst/log.msst.1Feb14.linux.1 @@ -0,0 +1,138 @@ +LAMMPS (1 Feb 2014) +# 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 = 17.139 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 3.42543 on 1 procs for 100 steps with 23328 atoms + +Pair time (%) = 3.27706 (95.6685) +Neigh time (%) = 0.0675609 (1.97233) +Comm time (%) = 0.0221717 (0.647268) +Outpt time (%) = 0.000853539 (0.0249177) +Other time (%) = 0.0577855 (1.68695) + +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 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 + +#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 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 = 17.1454 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 4.37563 on 1 procs for 100 steps with 23328 atoms + +Pair time (%) = 3.2868 (75.1161) +Neigh time (%) = 0.136101 (3.11044) +Comm time (%) = 0.0217741 (0.497621) +Outpt time (%) = 0.0132105 (0.301912) +Other time (%) = 0.917742 (20.974) + +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.1Feb14.linux.4 b/examples/msst/log.msst.1Feb14.linux.4 new file mode 100644 index 000000000..b6441e916 --- /dev/null +++ b/examples/msst/log.msst.1Feb14.linux.4 @@ -0,0 +1,138 @@ +LAMMPS (1 Feb 2014) +# 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 = 5.52772 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 0.88372 on 4 procs for 100 steps with 23328 atoms + +Pair time (%) = 0.820597 (92.8571) +Neigh time (%) = 0.0170572 (1.93016) +Comm time (%) = 0.0299263 (3.3864) +Outpt time (%) = 0.000454426 (0.0514219) +Other time (%) = 0.0156853 (1.77492) + +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 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 + +#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 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 = 5.52772 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 1.15112 on 4 procs for 100 steps with 23328 atoms + +Pair time (%) = 0.834059 (72.4563) +Neigh time (%) = 0.0344771 (2.99509) +Comm time (%) = 0.0392016 (3.40552) +Outpt time (%) = 0.00405097 (0.351916) +Other time (%) = 0.239331 (20.7912) + +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.hop1.1Feb14.linux.4 b/examples/neb/log.neb.hop1.1Feb14.linux.4 new file mode 100644 index 000000000..76c7e4cdd --- /dev/null +++ b/examples/neb/log.neb.hop1.1Feb14.linux.4 @@ -0,0 +1,10 @@ +LAMMPS (1 Feb 2014) +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 0.12010575 0.088127762 0.064276554 0.094661883 0.20236294 0.007087892 0.002266113 2.3031028 0 -3.0535897 0.31865586 -3.0473542 0.63955795 -3.0465019 1 -3.048768 +128 0.095281121 0.071078266 0.057687219 0.073871056 0.21277196 0.0070816181 0.0022610401 2.3073292 0 -3.0535911 0.31919352 -3.0473504 0.64407221 -3.0465095 1 -3.0487705 +Climbing replica = 3 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +128 0.21277196 0.18384896 0.057687219 0.073871056 0.21277196 0.0070816181 0.0022610401 2.3073292 0 -3.0535911 0.31919352 -3.0473504 0.64407221 -3.0465095 1 -3.0487705 +218 0.098467802 0.080574436 0.040076462 0.045136805 0.098467802 0.0071048579 0.0022855225 2.313949 0 -3.0535941 0.31520301 -3.0473978 0.61524469 -3.0464893 1 -3.0487748 diff --git a/examples/neb/log.neb.hop2.1Feb14.linux.4 b/examples/neb/log.neb.hop2.1Feb14.linux.4 new file mode 100644 index 000000000..5509f15eb --- /dev/null +++ b/examples/neb/log.neb.hop2.1Feb14.linux.4 @@ -0,0 +1,17 @@ +LAMMPS (1 Feb 2014) +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 0.25773742 0.10794413 0.058202133 0.1204961 0.63926975 0.0015165823 0.0015141592 1.165543 0 -3.0514885 0.28878467 -3.0503489 0.5971109 -3.049972 1 -3.0514861 +200 0.091708973 0.047949395 0.04087138 0.046881211 0.90030228 0.0014426376 0.0014419188 1.1693721 0 -3.0514914 0.30059249 -3.0502986 0.62913825 -3.0500488 1 -3.0514907 +300 0.087351776 0.023908733 0.02553215 0.02868203 1.0708021 0.0013861206 0.001385853 1.1702524 0 -3.0514932 0.31570889 -3.0502363 0.648515 -3.0501071 1 -3.0514929 +400 0.031869592 0.010230083 0.015693232 0.017403653 1.155339 0.0013557368 0.00135563 1.1705851 0 -3.0514939 0.32460841 -3.0502022 0.65786761 -3.0501382 1 -3.0514938 +500 0.10917875 0.024836538 0.010748894 0.01233245 1.1893181 0.0013430399 0.0013429855 1.1707469 0 -3.0514942 0.32832896 -3.0501886 0.66162453 -3.0501511 1 -3.0514941 +600 0.012590389 0.0038162493 0.0079914045 0.008914885 1.2058147 0.0013369459 0.0013369129 1.1708664 0 -3.0514942 0.33009568 -3.0501823 0.66339859 -3.0501573 1 -3.0514942 +665 0.0094084415 0.0027101492 0.0063303343 0.0070901332 1.2481697 0.001333519 0.0013334962 1.1709213 0 -3.0514943 0.33101225 -3.0501789 0.66432323 -3.0501608 1 -3.0514943 +Climbing replica = 3 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +665 1.2481697 1.2178608 0.0063303343 0.0070901332 1.2481697 0.001333519 0.0013334962 1.1709213 0 -3.0514943 0.33101225 -3.0501789 0.66432323 -3.0501608 1 -3.0514943 +765 0.35231036 0.10879535 0.0044485485 0.0051013174 0.35231036 0.0016026196 0.0016026062 1.1709914 0 -3.0514943 0.29041219 -3.0503427 0.50280437 -3.0498917 1 -3.0514943 +865 0.043455145 0.03906183 0.0034246938 0.0039095702 0.012409052 0.0016020467 0.0016020372 1.1725604 0 -3.0514943 0.26970162 -3.050445 0.50350952 -3.0498923 1 -3.0514943 +949 0.0095823197 0.0052451105 0.0018873737 0.0022408434 0.0082719028 0.0016018849 0.0016018802 1.1743779 0 -3.0514943 0.25504606 -3.0505276 0.5048779 -3.0498925 1 -3.0514943 diff --git a/examples/neb/log.neb.sivac.1Feb14.linux.3 b/examples/neb/log.neb.sivac.1Feb14.linux.3 new file mode 100644 index 000000000..5b434f4a8 --- /dev/null +++ b/examples/neb/log.neb.sivac.1Feb14.linux.3 @@ -0,0 +1,13 @@ +LAMMPS (1 Feb 2014) +Running on 3 partitions of processors +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +0 7.5536378 1.6893472 0.16935037 7.5536378 7.5536378 1.540436 0 1.6222323 0 -2213.3331 0.5 -2212.4078 1 -2211.7927 +10 0.27719806 0.040877456 0.049231415 0.27719806 0.18261385 0.51235272 0.497037 1.6796853 0 -2213.3354 0.4899442 -2212.8231 1 -2213.3201 +20 0.2711434 0.032502606 0.029647879 0.2711434 0.08873222 0.51042627 0.5082811 1.7276175 0 -2213.3367 0.49395581 -2212.8263 1 -2213.3345 +30 0.042752069 0.0054697216 0.022080279 0.042752069 0.04304853 0.51032354 0.50985348 1.7331829 0 -2213.337 0.49678876 -2212.8267 1 -2213.3365 +40 0.038871653 0.0031613641 0.015252665 0.038871653 0.027570271 0.51023553 0.51005571 1.7372273 0 -2213.3372 0.49860476 -2212.827 1 -2213.337 +50 0.030191914 0.002117896 0.0089992491 0.030191914 0.01616834 0.51015661 0.51009831 1.7402235 0 -2213.3373 0.49951137 -2212.8272 1 -2213.3373 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +50 0.030191914 0.0034301261 0.0089992491 0.030191914 0.01616834 0.51015661 0.51009831 1.7402235 0 -2213.3373 0.49951137 -2212.8272 1 -2213.3373 +60 0.0098471086 0.0013684616 0.0068582214 0.009537211 0.0098471086 0.51013932 0.51011266 1.741105 0 -2213.3373 0.50051546 -2212.8272 1 -2213.3373 diff --git a/examples/nemd/log.nemd.1Feb14.linux.1 b/examples/nemd/log.nemd.1Feb14.linux.1 new file mode 100644 index 000000000..f27eb7101 --- /dev/null +++ b/examples/nemd/log.nemd.1Feb14.linux.1 @@ -0,0 +1,115 @@ +LAMMPS (1 Feb 2014) +# 2d NEMD simulation + +units lj +atom_style atomic +dimension 2 + +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 2 all image 1000 image.*.jpg type type adiam 1.2 +#dump_modify 2 pad 5 + +#dump 3 all movie 1000 movie.mpg type type adiam 1.2 +#dump_modify 3 pad 5 + +thermo 1000 + +run 50000 +Memory usage per processor = 2.06269 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 1.10994 on 1 procs for 50000 steps with 160 atoms + +Pair time (%) = 0.192406 (17.3349) +Neigh time (%) = 0.139588 (12.5762) +Comm time (%) = 0.0557146 (5.01961) +Outpt time (%) = 0.000450134 (0.0405549) +Other time (%) = 0.721779 (65.0287) + +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.1Feb14.linux.4 b/examples/nemd/log.nemd.1Feb14.linux.4 new file mode 100644 index 000000000..301959b81 --- /dev/null +++ b/examples/nemd/log.nemd.1Feb14.linux.4 @@ -0,0 +1,115 @@ +LAMMPS (1 Feb 2014) +# 2d NEMD simulation + +units lj +atom_style atomic +dimension 2 + +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 2 all image 1000 image.*.jpg type type adiam 1.2 +#dump_modify 2 pad 5 + +#dump 3 all movie 1000 movie.mpg type type adiam 1.2 +#dump_modify 3 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 0.905642 on 4 procs for 50000 steps with 160 atoms + +Pair time (%) = 0.0493886 (5.45344) +Neigh time (%) = 0.0384813 (4.24906) +Comm time (%) = 0.366813 (40.5031) +Outpt time (%) = 0.000886261 (0.0978601) +Other time (%) = 0.450073 (49.6966) + +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.1Feb14.linux.1 b/examples/obstacle/log.obstacle.1Feb14.linux.1 new file mode 100644 index 000000000..43029158b --- /dev/null +++ b/examples/obstacle/log.obstacle.1Feb14.linux.1 @@ -0,0 +1,140 @@ +LAMMPS (1 Feb 2014) +# 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:439) + +#dump 1 all atom 100 dump.obstacle + +#dump 2 all image 500 image.*.jpg type type # zoom 1.6 adiam 1.5 +#dump_modify 2 pad 5 + +#dump 3 all movie 500 movie.mpg type type # zoom 1.6 adiam 1.5 +#dump_modify 3 pad 5 + +run 25000 +Memory usage per processor = 2.06342 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 1.70272 on 1 procs for 25000 steps with 769 atoms + +Pair time (%) = 0.496648 (29.1678) +Neigh time (%) = 0.140946 (8.27769) +Comm time (%) = 0.0254805 (1.49646) +Outpt time (%) = 0.000277758 (0.0163125) +Other time (%) = 1.03937 (61.0417) + +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.1Feb14.linux.4 b/examples/obstacle/log.obstacle.1Feb14.linux.4 new file mode 100644 index 000000000..537b0826d --- /dev/null +++ b/examples/obstacle/log.obstacle.1Feb14.linux.4 @@ -0,0 +1,140 @@ +LAMMPS (1 Feb 2014) +# 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:439) + +#dump 1 all atom 100 dump.obstacle + +#dump 2 all image 500 image.*.jpg type type # zoom 1.6 adiam 1.5 +#dump_modify 2 pad 5 + +#dump 3 all movie 500 movie.mpg type type # zoom 1.6 adiam 1.5 +#dump_modify 3 pad 5 + +run 25000 +Memory usage per processor = 2.05581 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 0.843615 on 4 procs for 25000 steps with 769 atoms + +Pair time (%) = 0.125471 (14.873) +Neigh time (%) = 0.0379742 (4.50136) +Comm time (%) = 0.221488 (26.2546) +Outpt time (%) = 0.000505328 (0.0599003) +Other time (%) = 0.458177 (54.3111) + +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.1Feb14.linux.1 b/examples/peptide/log.peptide.1Feb14.linux.1 new file mode 100644 index 000000000..385e51cfd --- /dev/null +++ b/examples/peptide/log.peptide.1Feb14.linux.1 @@ -0,0 +1,177 @@ +LAMMPS (1 Feb 2014) +# 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 + orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 2004 atoms + reading velocities ... + 2004 velocities + scanning bonds ... + 3 = max bonds/atom + scanning angles ... + 6 = max angles/atom + scanning dihedrals ... + 14 = max dihedrals/atom + scanning impropers ... + 1 = max impropers/atom + reading bonds ... + 1365 bonds + reading angles ... + 786 angles + reading dihedrals ... + 207 dihedrals + reading impropers ... + 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 2 peptide image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 bond atom 0.5 +#dump_modify 2 pad 3 + +#dump 3 peptide movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 bond atom 0.5 +#dump_modify 3 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 = 22.9109 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 = 0.9759 (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 = 1.9636 (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 = 2.9816 (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 = 3.9551 (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 = 4.9818 (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 = 6.0094 (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 6.00943 on 1 procs for 300 steps with 2004 atoms + +Pair time (%) = 4.59488 (76.4612) +Bond time (%) = 0.0122511 (0.203865) +Kspce time (%) = 0.654233 (10.8868) +Neigh time (%) = 0.642603 (10.6932) +Comm time (%) = 0.0338275 (0.562907) +Outpt time (%) = 0.000135899 (0.00226142) +Other time (%) = 0.0715001 (1.1898) + +FFT time (% of Kspce) = 0.0813602 (12.436) +FFT Gflps 3d (1d only) = 2.02205 3.15151 + +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.1Feb14.linux.4 b/examples/peptide/log.peptide.1Feb14.linux.4 new file mode 100644 index 000000000..acff7be92 --- /dev/null +++ b/examples/peptide/log.peptide.1Feb14.linux.4 @@ -0,0 +1,177 @@ +LAMMPS (1 Feb 2014) +# 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 + orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 2004 atoms + reading velocities ... + 2004 velocities + scanning bonds ... + 3 = max bonds/atom + scanning angles ... + 6 = max angles/atom + scanning dihedrals ... + 14 = max dihedrals/atom + scanning impropers ... + 1 = max impropers/atom + reading bonds ... + 1365 bonds + reading angles ... + 786 angles + reading dihedrals ... + 207 dihedrals + reading impropers ... + 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 2 peptide image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 bond atom 0.5 +#dump_modify 2 pad 3 + +#dump 3 peptide movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 bond atom 0.5 +#dump_modify 3 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 = 0.2818 (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 = 0.5690 (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 = 0.8614 (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 = 1.1337 (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 = 1.4284 (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 = 1.7292 (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 1.72924 on 4 procs for 300 steps with 2004 atoms + +Pair time (%) = 1.18646 (68.6113) +Bond time (%) = 0.0033986 (0.196537) +Kspce time (%) = 0.24268 (14.0339) +Neigh time (%) = 0.165521 (9.5719) +Comm time (%) = 0.0693463 (4.01021) +Outpt time (%) = 0.000285089 (0.0164864) +Other time (%) = 0.0615544 (3.55962) + +FFT time (% of Kspce) = 0.0323979 (13.35) +FFT Gflps 3d (1d only) = 5.07792 11.9536 + +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.1Feb14.linux.1 b/examples/peri/log.peri.1Feb14.linux.1 new file mode 100644 index 000000000..df78c4ba4 --- /dev/null +++ b/examples/peri/log.peri.1Feb14.linux.1 @@ -0,0 +1,90 @@ +LAMMPS (1 Feb 2014) +# 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 2 all image 50 image.*.jpg type type # axes yes 0.8 0.02 view 80 -30 adiam 0.0006 +#dump_modify 2 pad 4 + +#dump 3 all movie 50 movie.mpg type type # axes yes 0.8 0.02 view 80 -30 adiam 0.0006 +#dump_modify 3 pad 4 + +run 1000 +Peridynamic bonds: + total # of bonds = 335966 + bonds/atom = 96.3482 +Memory usage per processor = 24.2469 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 19.4915 on 1 procs for 1000 steps with 3487 atoms + +Pair time (%) = 18.802 (96.4629) +Neigh time (%) = 0.572242 (2.93586) +Comm time (%) = 0.00180793 (0.00927548) +Outpt time (%) = 0.000235081 (0.00120607) +Other time (%) = 0.115146 (0.59075) + +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 + +Please see the log.cite file for references relevant to this simulation + diff --git a/examples/peri/log.peri.1Feb14.linux.4 b/examples/peri/log.peri.1Feb14.linux.4 new file mode 100644 index 000000000..9faeeeb89 --- /dev/null +++ b/examples/peri/log.peri.1Feb14.linux.4 @@ -0,0 +1,90 @@ +LAMMPS (1 Feb 2014) +# 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 2 all image 50 image.*.jpg type type # axes yes 0.8 0.02 view 80 -30 adiam 0.0006 +#dump_modify 2 pad 4 + +#dump 3 all movie 50 movie.mpg type type # axes yes 0.8 0.02 view 80 -30 adiam 0.0006 +#dump_modify 3 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 5.56029 on 4 procs for 1000 steps with 3487 atoms + +Pair time (%) = 4.77191 (85.8212) +Neigh time (%) = 0.146942 (2.64271) +Comm time (%) = 0.597594 (10.7475) +Outpt time (%) = 0.000327229 (0.00588511) +Other time (%) = 0.0435197 (0.782687) + +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 + +Please see the log.cite file for references relevant to this simulation + diff --git a/examples/pour/log.pour.1Feb14.linux.1 b/examples/pour/log.pour.1Feb14.linux.1 new file mode 100644 index 000000000..d220169a4 --- /dev/null +++ b/examples/pour/log.pour.1Feb14.linux.1 @@ -0,0 +1,147 @@ +LAMMPS (1 Feb 2014) +# 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 2 all image 1000 image.*.jpg type type # axes yes 0.8 0.02 view 80 -30 +#dump_modify 2 pad 5 + +#dump 3 all movie 1000 movie.mpg type type # axes yes 0.8 0.02 view 80 -30 +#dump_modify 3 pad 5 + +run 25000 +Memory usage per processor = 8.27911 Mbytes +Step Atoms KinEng 1 Volume + 0 0 -0 0 6600 + 1000 402 768.04606 0 6600 + 2000 402 1407.1714 0 6600 + 3000 402 1373.819 15.59952 6600 + 4000 804 1737.1399 39.311164 6600 + 5000 804 1571.3184 67.501382 6600 + 6000 804 1318.6439 77.636174 6600 + 7000 1206 1522.1986 68.863683 6600 + 8000 1206 1387.2223 64.067846 6600 + 9000 1206 1265.901 51.727094 6600 + 10000 1608 1460.2854 48.630285 6600 + 11000 1608 1310.6204 52.851955 6600 + 12000 1608 1128.6198 46.139167 6600 + 13000 2010 1178.8622 50.202317 6600 + 14000 2010 1187.0109 39.476651 6600 + 15000 2010 989.72713 38.740987 6600 + 16000 2412 1120.2349 40.342828 6600 + 17000 2412 1075.0554 39.589605 6600 + 18000 2412 855.00318 40.858609 6600 + 19000 2814 950.88458 41.511679 6600 + 20000 2814 923.42023 36.068246 6600 + 21000 2814 794.06955 41.150212 6600 + 22000 2814 548.02348 35.370804 6600 + 23000 3000 463.81576 37.573817 6600 + 24000 3000 336.43523 25.743644 6600 + 25000 3000 234.89941 20.298489 6600 +Loop time of 9.30611 on 1 procs for 25000 steps with 3000 atoms + +Pair time (%) = 5.33047 (57.2792) +Neigh time (%) = 1.05786 (11.3674) +Comm time (%) = 0.251292 (2.70029) +Outpt time (%) = 0.000475883 (0.00511366) +Other time (%) = 2.66602 (28.648) + +Nlocal: 3000 ave 3000 max 3000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 671 ave 671 max 671 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 13616 ave 13616 max 13616 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 13616 +Ave neighs/atom = 4.53867 +Neighbor list builds = 1149 +Dangerous builds = 0 + +unfix ins +fix 2 all gravity 1.0 chute 26.0 +run 25000 +Memory usage per processor = 9.07965 Mbytes +Step Atoms KinEng 1 Volume + 25000 3000 234.89941 20.298489 6600 + 26000 3000 82.315315 21.537116 6600 + 27000 3000 108.89519 11.940364 6600 + 28000 3000 200.16687 11.301946 6600 + 29000 3000 349.26838 15.094407 6600 + 30000 3000 569.81999 18.792925 6600 + 31000 3000 898.94346 28.160958 6600 + 32000 3000 1240.4814 33.875237 6600 + 33000 3000 1731.5017 41.915333 6600 + 34000 3000 2295.7732 48.265714 6600 + 35000 3000 2886.4882 61.48829 6600 + 36000 3000 3662.1785 79.477977 6600 + 37000 3000 4508.9506 87.503245 6600 + 38000 3000 5487.5698 105.18573 6600 + 39000 3000 6502.5504 107.5985 6600 + 40000 3000 7472.1021 126.10799 6600 + 41000 3000 8747.8718 152.09945 6600 + 42000 3000 10083.088 151.89644 6600 + 43000 3000 11433.111 170.87026 6600 + 44000 3000 12876.825 194.58992 6600 + 45000 3000 14274.884 189.94299 6600 + 46000 3000 15664.174 225.06085 6600 + 47000 3000 17213.88 222.67736 6600 + 48000 3000 18826.294 240.96943 6600 + 49000 3000 20558.693 264.45506 6600 + 50000 3000 22270.716 276.57672 6600 +Loop time of 18.1762 on 1 procs for 25000 steps with 3000 atoms + +Pair time (%) = 11.5992 (63.8153) +Neigh time (%) = 1.71333 (9.42624) +Comm time (%) = 0.540144 (2.97171) +Outpt time (%) = 0.000629663 (0.00346421) +Other time (%) = 4.32291 (23.7833) + +Nlocal: 3000 ave 3000 max 3000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 760 ave 760 max 760 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 14151 ave 14151 max 14151 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14151 +Ave neighs/atom = 4.717 +Neighbor list builds = 873 +Dangerous builds = 0 diff --git a/examples/pour/log.pour.1Feb14.linux.4 b/examples/pour/log.pour.1Feb14.linux.4 new file mode 100644 index 000000000..f80c74c06 --- /dev/null +++ b/examples/pour/log.pour.1Feb14.linux.4 @@ -0,0 +1,147 @@ +LAMMPS (1 Feb 2014) +# 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 2 all image 1000 image.*.jpg type type # axes yes 0.8 0.02 view 80 -30 +#dump_modify 2 pad 5 + +#dump 3 all movie 1000 movie.mpg type type # axes yes 0.8 0.02 view 80 -30 +#dump_modify 3 pad 5 + +run 25000 +Memory usage per processor = 8.15424 Mbytes +Step Atoms KinEng 1 Volume + 0 0 -0 0 6600 + 1000 402 768.04606 0 6600 + 2000 402 1407.1714 0 6600 + 3000 402 1373.819 15.59952 6600 + 4000 804 1737.1399 39.311164 6600 + 5000 804 1571.3184 67.501382 6600 + 6000 804 1318.6439 77.636174 6600 + 7000 1206 1521.8348 69.010381 6600 + 8000 1206 1391.0761 64.407585 6600 + 9000 1206 1264.9766 50.327155 6600 + 10000 1608 1463.0633 49.89601 6600 + 11000 1608 1316.7149 52.402835 6600 + 12000 1608 1114.153 46.872522 6600 + 13000 2010 1205.8869 51.481237 6600 + 14000 2010 1185.8628 42.191907 6600 + 15000 2010 972.77031 43.899414 6600 + 16000 2412 1104.0835 40.181571 6600 + 17000 2412 1071.8592 41.109972 6600 + 18000 2412 855.89199 38.898224 6600 + 19000 2814 974.59266 41.798845 6600 + 20000 2814 949.73588 41.312762 6600 + 21000 2814 785.75949 39.506434 6600 + 22000 2814 568.33487 35.152281 6600 + 23000 3000 469.29459 37.172088 6600 + 24000 3000 335.08614 25.096975 6600 + 25000 3000 235.38783 16.956807 6600 +Loop time of 2.9825 on 4 procs for 25000 steps with 3000 atoms + +Pair time (%) = 1.36805 (45.8694) +Neigh time (%) = 0.27838 (9.33378) +Comm time (%) = 0.419477 (14.0646) +Outpt time (%) = 0.000649214 (0.0217675) +Other time (%) = 0.915936 (30.7104) + +Nlocal: 750 ave 767 max 740 min +Histogram: 1 1 0 1 0 0 0 0 0 1 +Nghost: 389 ave 399 max 379 min +Histogram: 1 0 0 0 0 2 0 0 0 1 +Neighs: 3555.75 ave 3653 max 3498 min +Histogram: 2 0 0 0 1 0 0 0 0 1 + +Total # of neighbors = 14223 +Ave neighs/atom = 4.741 +Neighbor list builds = 1151 +Dangerous builds = 0 + +unfix ins +fix 2 all gravity 1.0 chute 26.0 +run 25000 +Memory usage per processor = 8.928 Mbytes +Step Atoms KinEng 1 Volume + 25000 3000 235.38783 16.956807 6600 + 26000 3000 86.095398 21.734167 6600 + 27000 3000 105.34548 13.070765 6600 + 28000 3000 194.48452 12.668302 6600 + 29000 3000 338.66556 14.53448 6600 + 30000 3000 561.95176 20.01635 6600 + 31000 3000 863.55789 28.935939 6600 + 32000 3000 1245.8566 31.126919 6600 + 33000 3000 1747.0561 43.002491 6600 + 34000 3000 2297.4715 52.916382 6600 + 35000 3000 2979.0692 60.599758 6600 + 36000 3000 3668.5934 70.783571 6600 + 37000 3000 4550.9061 84.848649 6600 + 38000 3000 5458.0534 96.028867 6600 + 39000 3000 6461.8152 108.41301 6600 + 40000 3000 7504.9659 119.17697 6600 + 41000 3000 8622.1932 129.66834 6600 + 42000 3000 9729.2779 150.83916 6600 + 43000 3000 11006.529 161.20608 6600 + 44000 3000 12332.682 172.45763 6600 + 45000 3000 13532.399 168.86419 6600 + 46000 3000 14872.632 194.18978 6600 + 47000 3000 16262.818 209.10627 6600 + 48000 3000 17620.467 204.85493 6600 + 49000 3000 19038.858 242.63587 6600 + 50000 3000 20554.586 248.70106 6600 +Loop time of 5.60379 on 4 procs for 25000 steps with 3000 atoms + +Pair time (%) = 3.03686 (54.193) +Neigh time (%) = 0.445322 (7.94679) +Comm time (%) = 0.673944 (12.0266) +Outpt time (%) = 0.000772476 (0.0137849) +Other time (%) = 1.44689 (25.8198) + +Nlocal: 750 ave 766 max 736 min +Histogram: 1 0 0 1 0 1 0 0 0 1 +Nghost: 402.75 ave 414 max 392 min +Histogram: 1 0 0 0 1 1 0 0 0 1 +Neighs: 3675.25 ave 3716 max 3594 min +Histogram: 1 0 0 0 0 0 0 0 2 1 + +Total # of neighbors = 14701 +Ave neighs/atom = 4.90033 +Neighbor list builds = 859 +Dangerous builds = 0 diff --git a/examples/pour/log.pour.2d.1Feb14.linux.1 b/examples/pour/log.pour.2d.1Feb14.linux.1 new file mode 100644 index 000000000..0b9dbc49e --- /dev/null +++ b/examples/pour/log.pour.2d.1Feb14.linux.1 @@ -0,0 +1,100 @@ +LAMMPS (1 Feb 2014) +# 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 range 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 2 all image 500 image.*.jpg type type # zoom 1.6 adiam 1.5 +#dump_modify 2 pad 5 + +#dump 3 all movie 500 movie.mpg type type # zoom 1.6 adiam 1.5 +#dump_modify 3 pad 5 + +run 25000 +Memory usage per processor = 8.39742 Mbytes +Step Atoms KinEng 1 Volume + 0 0 -0 0 5000 + 1000 224 201.77464 0 5000 + 2000 224 372.42868 0 5000 + 3000 224 599.60221 0 5000 + 4000 448 1084.3752 0 5000 + 5000 448 1592.4543 0 5000 + 6000 448 1763.3153 37.274939 5000 + 7000 672 1805.206 89.331853 5000 + 8000 672 1778.0015 111.58381 5000 + 9000 672 1592.6805 97.550227 5000 + 10000 896 1632.2116 76.952268 5000 + 11000 896 1594.7057 65.263337 5000 + 12000 896 1539.5424 56.179956 5000 + 13000 1000 1502.7779 61.791119 5000 + 14000 1000 1264.0565 50.885098 5000 + 15000 1000 1028.8287 48.271488 5000 + 16000 1000 742.47431 43.031382 5000 + 17000 1000 466.70958 35.374711 5000 + 18000 1000 311.97604 30.342738 5000 + 19000 1000 217.15209 31.325292 5000 + 20000 1000 53.963502 21.545193 5000 + 21000 1000 20.574937 12.436765 5000 + 22000 1000 14.952026 8.8587603 5000 + 23000 1000 12.308193 7.3973013 5000 + 24000 1000 11.398735 5.1815744 5000 + 25000 1000 10.066348 4.0359674 5000 +Loop time of 2.91316 on 1 procs for 25000 steps with 1000 atoms + +Pair time (%) = 1.21785 (41.8051) +Neigh time (%) = 0.312445 (10.7253) +Comm time (%) = 0.0109541 (0.376022) +Outpt time (%) = 0.000334263 (0.0114742) +Other time (%) = 1.37158 (47.0821) + +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: 2362 ave 2362 max 2362 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 2362 +Ave neighs/atom = 2.362 +Neighbor list builds = 2038 +Dangerous builds = 0 diff --git a/examples/pour/log.pour.2d.1Feb14.linux.4 b/examples/pour/log.pour.2d.1Feb14.linux.4 new file mode 100644 index 000000000..d09147fa4 --- /dev/null +++ b/examples/pour/log.pour.2d.1Feb14.linux.4 @@ -0,0 +1,100 @@ +LAMMPS (1 Feb 2014) +# 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 range 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 2 all image 500 image.*.jpg type type # zoom 1.6 adiam 1.5 +#dump_modify 2 pad 5 + +#dump 3 all movie 500 movie.mpg type type # zoom 1.6 adiam 1.5 +#dump_modify 3 pad 5 + +run 25000 +Memory usage per processor = 8.36296 Mbytes +Step Atoms KinEng 1 Volume + 0 0 -0 0 5000 + 1000 224 201.77464 0 5000 + 2000 224 372.42868 0 5000 + 3000 224 599.60221 0 5000 + 4000 448 1084.3752 0 5000 + 5000 448 1592.4543 0 5000 + 6000 448 1763.3153 37.274939 5000 + 7000 672 1805.206 89.331853 5000 + 8000 672 1778.0015 111.58381 5000 + 9000 672 1592.6805 97.550227 5000 + 10000 896 1631.0865 79.644395 5000 + 11000 896 1592.1233 66.618058 5000 + 12000 896 1538.0168 62.305427 5000 + 13000 1000 1504.7663 60.453118 5000 + 14000 1000 1258.4278 56.953463 5000 + 15000 1000 1051.3757 49.481041 5000 + 16000 1000 745.26845 46.064462 5000 + 17000 1000 461.4175 44.190391 5000 + 18000 1000 321.52252 32.000638 5000 + 19000 1000 219.94195 27.786071 5000 + 20000 1000 47.588667 19.150667 5000 + 21000 1000 22.265142 13.29654 5000 + 22000 1000 16.795774 9.1519062 5000 + 23000 1000 14.227042 7.3286667 5000 + 24000 1000 10.712738 5.4385743 5000 + 25000 1000 9.180883 3.4376108 5000 +Loop time of 0.936714 on 4 procs for 25000 steps with 1000 atoms + +Pair time (%) = 0.304334 (32.4896) +Neigh time (%) = 0.0807448 (8.62001) +Comm time (%) = 0.0846794 (9.04005) +Outpt time (%) = 0.000462651 (0.0493909) +Other time (%) = 0.466493 (49.801) + +Nlocal: 250 ave 260 max 230 min +Histogram: 1 0 0 0 0 0 0 1 0 2 +Nghost: 17.5 ave 24 max 12 min +Histogram: 2 0 0 0 0 0 0 0 1 1 +Neighs: 598.25 ave 630 max 546 min +Histogram: 1 0 0 0 0 0 1 0 1 1 + +Total # of neighbors = 2393 +Ave neighs/atom = 2.393 +Neighbor list builds = 2035 +Dangerous builds = 0 diff --git a/examples/pour/log.pour.2d.molecule.1Feb14.linux.1 b/examples/pour/log.pour.2d.molecule.1Feb14.linux.1 new file mode 100644 index 000000000..c81812d23 --- /dev/null +++ b/examples/pour/log.pour.2d.molecule.1Feb14.linux.1 @@ -0,0 +1,113 @@ +LAMMPS (1 Feb 2014) +# Pour 2d granular particles into container + +dimension 2 +atom_style sphere +atom_modify map array +boundary f fm p +newton off +communicate single vel yes cutoff 2.5 + +fix prop all property/atom mol + +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 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 + +molecule object molecule.vshape +fix 3 all rigid/small molecule mol object +0 rigid bodies with 0 atoms + 2.23607 = max distance from body owner to body atom + +# insure region size + molecule size does not overlap wall + +region slab block 3.0 97.0 30 34.5 -0.5 0.5 units box +fix ins all pour 500 0 4767548 vol 0.8 10 region slab mol object rigid 3 +Particle insertion: 26 every 3000 steps, 500 by step 57001 + +fix 4 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 100 tmp.dump + +#variable colors string # "red green blue yellow white # purple pink orange lime gray" +#variable mol2 atom mol%10 +#dump 2 all image 250 image.*.jpg v_mol2 type # zoom 1.6 adiam 1.5 +#dump_modify 2 pad 5 amap 0 10 sa 1 10 ${colors} + +#variable colors string # "red green blue yellow white # purple pink orange lime gray" +#variable mol3 atom mol%10 +#dump 3 all movie 250 movie.mpg v_mol3 type # zoom 1.6 adiam 1.5 +#dump_modify 3 pad 5 amap 0 10 sa 1 10 ${colors} + +run 25000 +Memory usage per processor = 8.8613 Mbytes +Step Atoms KinEng 1 Volume + 0 0 -0 0 5000 + 1000 130 208.5324 0.0022531902 5000 + 2000 130 395.40215 0.0022531902 5000 + 3000 130 647.2719 0.0022531902 5000 + 4000 260 1159.1081 0.0026224951 5000 + 5000 260 1718.8157 0.0026515989 5000 + 6000 260 2031.535 10.691958 5000 + 7000 390 2065.2783 21.015337 5000 + 8000 390 1911.4694 10.935944 5000 + 9000 390 1884.4332 7.8649255 5000 + 10000 520 2109.7343 6.3162072 5000 + 11000 520 2055.0964 9.2024202 5000 + 12000 520 1737.7978 3.8651428 5000 + 13000 650 1827.8021 5.4025759 5000 + 14000 650 1714.9891 5.1408637 5000 + 15000 650 1460.3591 1.9883146 5000 + 16000 780 1656.7752 2.6070722 5000 + 17000 780 1487.906 2.9690473 5000 + 18000 780 1508.32 2.4036266 5000 + 19000 910 1508.0974 5.3892045 5000 + 20000 910 1310.8002 4.8125827 5000 + 21000 910 1044.281 2.4533982 5000 + 22000 1040 1188.4887 1.8312293 5000 + 23000 1040 1405.6437 2.4849983 5000 + 24000 1040 1287.8333 2.4405773 5000 + 25000 1170 1190.5047 2.8533518 5000 +Loop time of 3.16526 on 1 procs for 25000 steps with 1170 atoms + +Pair time (%) = 0.829346 (26.2015) +Neigh time (%) = 0.207036 (6.54087) +Comm time (%) = 0.0133698 (0.422392) +Outpt time (%) = 0.000298738 (0.00943804) +Other time (%) = 2.11521 (66.8258) + +Nlocal: 1170 ave 1170 max 1170 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: 1707 ave 1707 max 1707 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1707 +Ave neighs/atom = 1.45897 +Neighbor list builds = 1751 +Dangerous builds = 0 diff --git a/examples/pour/log.pour.2d.molecule.1Feb14.linux.4 b/examples/pour/log.pour.2d.molecule.1Feb14.linux.4 new file mode 100644 index 000000000..57b4a6826 --- /dev/null +++ b/examples/pour/log.pour.2d.molecule.1Feb14.linux.4 @@ -0,0 +1,113 @@ +LAMMPS (1 Feb 2014) +# Pour 2d granular particles into container + +dimension 2 +atom_style sphere +atom_modify map array +boundary f fm p +newton off +communicate single vel yes cutoff 2.5 + +fix prop all property/atom mol + +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 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 + +molecule object molecule.vshape +fix 3 all rigid/small molecule mol object +0 rigid bodies with 0 atoms + 2.23607 = max distance from body owner to body atom + +# insure region size + molecule size does not overlap wall + +region slab block 3.0 97.0 30 34.5 -0.5 0.5 units box +fix ins all pour 500 0 4767548 vol 0.8 10 region slab mol object rigid 3 +Particle insertion: 26 every 3000 steps, 500 by step 57001 + +fix 4 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 100 tmp.dump + +#variable colors string # "red green blue yellow white # purple pink orange lime gray" +#variable mol2 atom mol%10 +#dump 2 all image 250 image.*.jpg v_mol2 type # zoom 1.6 adiam 1.5 +#dump_modify 2 pad 5 amap 0 10 sa 1 10 ${colors} + +#variable colors string # "red green blue yellow white # purple pink orange lime gray" +#variable mol3 atom mol%10 +#dump 3 all movie 250 movie.mpg v_mol3 type # zoom 1.6 adiam 1.5 +#dump_modify 3 pad 5 amap 0 10 sa 1 10 ${colors} + +run 25000 +Memory usage per processor = 8.82364 Mbytes +Step Atoms KinEng 1 Volume + 0 0 -0 0 5000 + 1000 130 208.5324 0.0022531902 5000 + 2000 130 395.40215 0.0022531902 5000 + 3000 130 647.2719 0.0022531902 5000 + 4000 260 1159.1081 0.0026224951 5000 + 5000 260 1718.8157 0.0026515989 5000 + 6000 260 2031.535 10.691958 5000 + 7000 390 2065.2783 21.015337 5000 + 8000 390 1911.4694 10.935944 5000 + 9000 390 1884.4332 7.8649255 5000 + 10000 520 2109.7343 6.3162072 5000 + 11000 520 2055.0964 9.2024202 5000 + 12000 520 1737.7978 3.8651428 5000 + 13000 650 1835.9412 5.4696261 5000 + 14000 650 1705.5968 4.6127934 5000 + 15000 650 1458.6093 2.3324994 5000 + 16000 780 1663.1206 3.4762842 5000 + 17000 780 1448.6268 2.5272414 5000 + 18000 780 1439.06 2.3644535 5000 + 19000 910 1353.2736 3.4079237 5000 + 20000 910 1303.0395 4.7540237 5000 + 21000 910 1037.3662 2.6725377 5000 + 22000 1040 1225.3222 2.0920106 5000 + 23000 1040 1306.8689 2.4710217 5000 + 24000 1040 1304.5309 2.5544338 5000 + 25000 1170 1181.4033 4.5232994 5000 +Loop time of 1.24255 on 4 procs for 25000 steps with 1170 atoms + +Pair time (%) = 0.219425 (17.6592) +Neigh time (%) = 0.0621997 (5.00579) +Comm time (%) = 0.0965945 (7.77386) +Outpt time (%) = 0.000469327 (0.0377711) +Other time (%) = 0.863865 (69.5234) + +Nlocal: 292.5 ave 312 max 278 min +Histogram: 1 1 0 0 0 1 0 0 0 1 +Nghost: 44.5 ave 60 max 28 min +Histogram: 1 1 0 0 0 0 0 0 0 2 +Neighs: 427.5 ave 451 max 399 min +Histogram: 1 0 1 0 0 0 0 0 0 2 + +Total # of neighbors = 1710 +Ave neighs/atom = 1.46154 +Neighbor list builds = 1769 +Dangerous builds = 0 diff --git a/examples/prd/log.prd.0.1Feb14.linux.4 b/examples/prd/log.prd.0.1Feb14.linux.4 new file mode 100644 index 000000000..a9a984cbf --- /dev/null +++ b/examples/prd/log.prd.0.1Feb14.linux.4 @@ -0,0 +1,631 @@ +LAMMPS (1 Feb 2014) +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 5.431 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 0.193601 on 1 procs for 100 steps with 511 atoms + +Pair time (%) = 0.189505 (97.8843) +Neigh time (%) = 0.001369 (0.707125) +Comm time (%) = 0.000830412 (0.42893) +Outpt time (%) = 7.77245e-05 (0.0401467) +Other time (%) = 0.0018189 (0.939508) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 2.835 + +#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 1e-05 ${ftol} ${maxiter} ${maxeval} vel all uniform +prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 ${maxiter} ${maxeval} vel all uniform +prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 100 ${maxeval} vel all uniform +prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 100 100 vel all uniform +WARNING: Resetting reneighboring criteria during PRD (../prd.cpp:201) +Memory usage per processor = 3.74841 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 0.0540199 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.219058 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.226545 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 0.0423551 on 1 procs for 16 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.233078 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 0.0492001 on 1 procs for 18 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.235478 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.235724 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 0.0444851 on 1 procs for 17 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.237723 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 0.044066 on 1 procs for 17 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.232043 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 0.0436239 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.225684 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 0.036298 on 1 procs for 16 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.226421 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 0.04529 on 1 procs for 17 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.227319 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.22751 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 0.0489779 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.227019 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 0.0422699 on 1 procs for 17 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.229601 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.232132 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 0.0410199 on 1 procs for 16 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.226831 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 0.0469732 on 1 procs for 18 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.228306 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 0.052316 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.226051 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 0.045156 on 1 procs for 18 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.228146 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 0.0519381 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.226441 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 0.0424151 on 1 procs for 17 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.226718 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.229575 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 0.0428071 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.227294 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 0.0526731 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.228464 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 0.0547359 on 1 procs for 20 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.22565 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.225269 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 = 3.59582 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 0.234734 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 0.0468659 on 1 procs for 17 steps with 511 atoms +Memory usage per processor = 3.59582 Mbytes +Step Temp PotEng pe Press press + 2100 1761.5053 -2081.5748 -2081.5748 11355.026 -11355.026 +Loop time of 7.44176 on 1 procs for 17 steps with 511 atoms + +PRD stats: + Dephase time (%) = 1.36382 (18.3266) + Dynamics time (%) = 4.58499 (61.6117) + Quench time (%) = 0.925114 (12.4314) + Other time (%) = 0.0727496 (0.977587) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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.1.1Feb14.linux.4 b/examples/prd/log.prd.1.1Feb14.linux.4 new file mode 100644 index 000000000..1ab0000a9 --- /dev/null +++ b/examples/prd/log.prd.1.1Feb14.linux.4 @@ -0,0 +1,631 @@ +LAMMPS (1 Feb 2014) +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 5.431 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 0.197225 on 1 procs for 100 steps with 511 atoms + +Pair time (%) = 0.19303 (97.8731) +Neigh time (%) = 0.00140977 (0.714802) +Comm time (%) = 0.000889301 (0.450907) +Outpt time (%) = 7.84397e-05 (0.0397717) +Other time (%) = 0.00181723 (0.921397) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 2.835 + +#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 1e-05 ${ftol} ${maxiter} ${maxeval} vel all uniform +prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 ${maxiter} ${maxeval} vel all uniform +prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 100 ${maxeval} vel all uniform +prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 100 100 vel all uniform +WARNING: Resetting reneighboring criteria during PRD (../prd.cpp:201) +Memory usage per processor = 3.74841 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 0.0541139 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.220162 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.229724 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 0.05158 on 1 procs for 22 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.232447 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 0.0591488 on 1 procs for 20 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.237148 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.236909 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 0.0592799 on 1 procs for 20 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.236481 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 0.057071 on 1 procs for 20 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.233205 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 0.0507669 on 1 procs for 20 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.227964 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 0.046052 on 1 procs for 18 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.228653 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 0.0476019 on 1 procs for 18 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.226079 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.227447 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 0.0549731 on 1 procs for 20 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.229747 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 0.0494201 on 1 procs for 18 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.2302 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.233712 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 0.0476182 on 1 procs for 18 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.229159 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 0.0486791 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.227929 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 0.052876 on 1 procs for 20 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.228036 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 0.0462029 on 1 procs for 18 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.228232 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 0.053149 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.226615 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 0.0540211 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.225843 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.228274 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 0.0419819 on 1 procs for 17 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.22941 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 0.053638 on 1 procs for 20 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.230401 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 0.0578089 on 1 procs for 21 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.22816 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.227002 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 0.041914 on 1 procs for 17 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.235394 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 0.0487101 on 1 procs for 18 steps with 511 atoms +Memory usage per processor = 3.59582 Mbytes +Step Temp PotEng pe Press press + 2100 1714.5393 -2081.5748 -2081.5748 11032.46 -11032.46 +Loop time of 7.44167 on 1 procs for 18 steps with 511 atoms + +PRD stats: + Dephase time (%) = 1.36759 (18.3775) + Dynamics time (%) = 4.60674 (61.9046) + Quench time (%) = 1.02249 (13.7401) + Other time (%) = 0.0763338 (1.02576) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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.1Feb14.linux.4 b/examples/prd/log.prd.1Feb14.linux.4 new file mode 100644 index 000000000..00fdc2a8a --- /dev/null +++ b/examples/prd/log.prd.1Feb14.linux.4 @@ -0,0 +1,12 @@ +LAMMPS (1 Feb 2014) +Running on 4 partitions of processors +Step CPU Clock Event Correlated Coincident Replica +100 0.000 0 0 0 0 0 +200 0.538 400 1 0 4 1 +700 2.284 2100 2 0 2 3 +900 3.105 2600 3 0 1 3 +1400 4.856 4300 4 0 1 2 +1500 5.152 4400 5 1 1 2 +1800 6.287 5300 6 0 2 3 +2100 7.438 6200 7 0 1 3 +Loop time of 7.44176 on 4 procs for 2000 steps with 511 atoms diff --git a/examples/prd/log.prd.2.1Feb14.linux.4 b/examples/prd/log.prd.2.1Feb14.linux.4 new file mode 100644 index 000000000..b9330e321 --- /dev/null +++ b/examples/prd/log.prd.2.1Feb14.linux.4 @@ -0,0 +1,631 @@ +LAMMPS (1 Feb 2014) +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 5.431 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 0.199959 on 1 procs for 100 steps with 511 atoms + +Pair time (%) = 0.195735 (97.8875) +Neigh time (%) = 0.00142097 (0.710633) +Comm time (%) = 0.000902414 (0.4513) +Outpt time (%) = 6.91414e-05 (0.0345778) +Other time (%) = 0.00183153 (0.915953) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 2.835 + +#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 1e-05 ${ftol} ${maxiter} ${maxeval} vel all uniform +prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 ${maxiter} ${maxeval} vel all uniform +prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 100 ${maxeval} vel all uniform +prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 100 100 vel all uniform +WARNING: Resetting reneighboring criteria during PRD (../prd.cpp:201) +Memory usage per processor = 3.74841 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 0.0558779 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.22566 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.236051 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 0.038727 on 1 procs for 17 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.235504 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 0.046042 on 1 procs for 17 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.229793 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.235168 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 0.0609999 on 1 procs for 21 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.235502 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 0.0535631 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.232401 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 0.061439 on 1 procs for 21 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.234258 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 0.0461211 on 1 procs for 20 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.235564 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 0.0506389 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.235009 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.231472 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 0.049932 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.234604 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 0.0431788 on 1 procs for 16 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.232108 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.235962 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 0.042937 on 1 procs for 16 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.23467 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 0.0452831 on 1 procs for 17 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.232873 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 0.0529099 on 1 procs for 20 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.231297 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 0.045877 on 1 procs for 18 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.235105 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 0.0446088 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.23611 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 0.0470579 on 1 procs for 17 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.233786 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.236353 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 0.040257 on 1 procs for 16 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.236237 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 0.044467 on 1 procs for 17 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.233077 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 0.058537 on 1 procs for 21 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.235034 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.237266 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 0.0530901 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.233801 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 0.0496428 on 1 procs for 18 steps with 511 atoms +Memory usage per processor = 3.59582 Mbytes +Step Temp PotEng pe Press press + 2100 1780.5329 -2081.5748 -2081.5748 11485.708 -11485.708 +Loop time of 7.43975 on 1 procs for 18 steps with 511 atoms + +PRD stats: + Dephase time (%) = 1.39139 (18.7021) + Dynamics time (%) = 4.69327 (63.0838) + Quench time (%) = 0.975309 (13.1094) + Other time (%) = 0.0743728 (0.999668) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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.3.1Feb14.linux.4 b/examples/prd/log.prd.3.1Feb14.linux.4 new file mode 100644 index 000000000..d70e8d41b --- /dev/null +++ b/examples/prd/log.prd.3.1Feb14.linux.4 @@ -0,0 +1,631 @@ +LAMMPS (1 Feb 2014) +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 5.431 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 0.203028 on 1 procs for 100 steps with 511 atoms + +Pair time (%) = 0.198757 (97.8963) +Neigh time (%) = 0.00147486 (0.726431) +Comm time (%) = 0.000895977 (0.441307) +Outpt time (%) = 6.69956e-05 (0.0329982) +Other time (%) = 0.0018332 (0.90293) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 2.835 + +#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 1e-05 ${ftol} ${maxiter} ${maxeval} vel all uniform +prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 ${maxiter} ${maxeval} vel all uniform +prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 100 ${maxeval} vel all uniform +prd 2000 100 10 10 100 1 54985 temp 1800 min 1e-05 1e-05 100 100 vel all uniform +WARNING: Resetting reneighboring criteria during PRD (../prd.cpp:201) +Memory usage per processor = 3.74841 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 0.0573561 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.233799 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.243497 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 0.049082 on 1 procs for 18 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.246055 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 0.056031 on 1 procs for 20 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.229254 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.235618 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 0.0489299 on 1 procs for 18 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.234017 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 0.047586 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.234394 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 0.053184 on 1 procs for 20 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.23455 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 0.048511 on 1 procs for 18 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.237893 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 0.0461509 on 1 procs for 17 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.236594 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.231518 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 0.0442312 on 1 procs for 17 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.236168 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 0.0571361 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.240704 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.240443 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 0.0466011 on 1 procs for 17 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.24151 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 0.0589371 on 1 procs for 20 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.237981 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 0.0573471 on 1 procs for 20 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.238381 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 0.054687 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.240801 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 0.0474579 on 1 procs for 17 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.244154 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 0.0417359 on 1 procs for 18 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.245493 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.244405 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 0.0448401 on 1 procs for 16 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.242938 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 0.0457761 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.241951 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 0.04723 on 1 procs for 17 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.241486 on 1 procs for 100 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.24176 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 0.050736 on 1 procs for 18 steps with 511 atoms +Memory usage per processor = 3.59582 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 0.242399 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 0.0566661 on 1 procs for 19 steps with 511 atoms +Memory usage per processor = 3.59582 Mbytes +Step Temp PotEng pe Press press + 2100 1750.5079 -2081.5748 -2081.5748 11279.495 -11279.495 +Loop time of 7.43815 on 1 procs for 19 steps with 511 atoms + +PRD stats: + Dephase time (%) = 1.42733 (19.1893) + Dynamics time (%) = 4.79043 (64.4036) + Quench time (%) = 1.00286 (13.4826) + Other time (%) = 0.0750105 (1.00846) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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/AB/log.reaxc.AB.1Feb14.linux.1 b/examples/reax/AB/log.reaxc.AB.1Feb14.linux.1 new file mode 100644 index 000000000..1396ce89a --- /dev/null +++ b/examples/reax/AB/log.reaxc.AB.1Feb14.linux.1 @@ -0,0 +1,54 @@ +LAMMPS (1 Feb 2014) +# REAX potential for Nitroamines system +# ..... + +units real + +atom_style charge +read_data data.AB + orthogonal box = (0 0 0) to (25 25 25) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 104 atoms + +pair_style reax/c lmp_control +pair_coeff * * ffield.reax.AB H B N + +neighbor 2 bin +neigh_modify every 10 delay 0 check no + +fix 1 all nve +fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq +fix 3 all temp/berendsen 500.0 500.0 100.0 + +timestep 0.25 + +#dump 1 all atom 30 dump.reax.ab + +run 3000 +Memory usage per processor = 17.5352 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -8505.1816 0 -8505.1816 -673.36566 + 3000 523.60359 -8415.8532 0 -8255.0946 1497.0172 +Loop time of 9.70984 on 1 procs for 3000 steps with 104 atoms + +Pair time (%) = 8.40115 (86.522) +Neigh time (%) = 0.296464 (3.05323) +Comm time (%) = 0.0213256 (0.219629) +Outpt time (%) = 1.69277e-05 (0.000174336) +Other time (%) = 0.990889 (10.205) + +Nlocal: 104 ave 104 max 104 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 694 ave 694 max 694 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 2874 ave 2874 max 2874 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 2874 +Ave neighs/atom = 27.6346 +Neighbor list builds = 300 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + diff --git a/examples/reax/AB/log.reaxc.AB.1Feb14.linux.4 b/examples/reax/AB/log.reaxc.AB.1Feb14.linux.4 new file mode 100644 index 000000000..1c9a839f2 --- /dev/null +++ b/examples/reax/AB/log.reaxc.AB.1Feb14.linux.4 @@ -0,0 +1,54 @@ +LAMMPS (1 Feb 2014) +# REAX potential for Nitroamines system +# ..... + +units real + +atom_style charge +read_data data.AB + orthogonal box = (0 0 0) to (25 25 25) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 104 atoms + +pair_style reax/c lmp_control +pair_coeff * * ffield.reax.AB H B N + +neighbor 2 bin +neigh_modify every 10 delay 0 check no + +fix 1 all nve +fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq +fix 3 all temp/berendsen 500.0 500.0 100.0 + +timestep 0.25 + +#dump 1 all atom 30 dump.reax.ab + +run 3000 +Memory usage per processor = 11.7224 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -8505.1816 0 -8505.1816 -673.36566 + 3000 505.80651 -8408.2747 0 -8252.9802 851.95508 +Loop time of 5.95516 on 4 procs for 3000 steps with 104 atoms + +Pair time (%) = 4.26086 (71.5491) +Neigh time (%) = 0.158922 (2.66865) +Comm time (%) = 0.090479 (1.51934) +Outpt time (%) = 2.29478e-05 (0.000385343) +Other time (%) = 1.44487 (24.2626) + +Nlocal: 26 ave 35 max 13 min +Histogram: 1 0 0 0 0 1 0 0 1 1 +Nghost: 422.5 ave 452 max 377 min +Histogram: 1 0 0 0 0 1 0 0 0 2 +Neighs: 868 ave 1168 max 440 min +Histogram: 1 0 0 0 1 0 0 0 1 1 + +Total # of neighbors = 3472 +Ave neighs/atom = 33.3846 +Neighbor list builds = 300 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + diff --git a/examples/reax/AuO/log.reaxc.AuO.1Feb14.linux.1 b/examples/reax/AuO/log.reaxc.AuO.1Feb14.linux.1 new file mode 100644 index 000000000..861df65eb --- /dev/null +++ b/examples/reax/AuO/log.reaxc.AuO.1Feb14.linux.1 @@ -0,0 +1,54 @@ +LAMMPS (1 Feb 2014) +# REAX potential for AuO system +# ..... + +units real + +atom_style charge +read_data data.AuO + orthogonal box = (0 0 0) to (26.1562 21.5425 24.0025) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 960 atoms + +pair_style reax/c lmp_control +pair_coeff * * ffield.reax.AuO O Au + +neighbor 2 bin +neigh_modify every 10 delay 0 check no + +fix 1 all nve +fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq +fix 3 all temp/berendsen 500.0 500.0 100.0 + +timestep 0.25 + +#dump 1 all atom 30 dump.reax.auo + +run 100 +Memory usage per processor = 154.444 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -72201.743 0 -72201.743 -166.20471 + 100 69.043383 -72076.311 0 -71878.944 22701.376 +Loop time of 13.9279 on 1 procs for 100 steps with 960 atoms + +Pair time (%) = 11.6061 (83.3297) +Neigh time (%) = 0.486255 (3.49123) +Comm time (%) = 0.00758123 (0.0544319) +Outpt time (%) = 2.09808e-05 (0.000150639) +Other time (%) = 1.82796 (13.1244) + +Nlocal: 960 ave 960 max 960 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 6708 ave 6708 max 6708 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 369128 ave 369128 max 369128 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 369128 +Ave neighs/atom = 384.508 +Neighbor list builds = 10 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + diff --git a/examples/reax/AuO/log.reaxc.AuO.1Feb14.linux.4 b/examples/reax/AuO/log.reaxc.AuO.1Feb14.linux.4 new file mode 100644 index 000000000..db1af7495 --- /dev/null +++ b/examples/reax/AuO/log.reaxc.AuO.1Feb14.linux.4 @@ -0,0 +1,54 @@ +LAMMPS (1 Feb 2014) +# REAX potential for AuO system +# ..... + +units real + +atom_style charge +read_data data.AuO + orthogonal box = (0 0 0) to (26.1562 21.5425 24.0025) + 2 by 1 by 2 MPI processor grid + reading atoms ... + 960 atoms + +pair_style reax/c lmp_control +pair_coeff * * ffield.reax.AuO O Au + +neighbor 2 bin +neigh_modify every 10 delay 0 check no + +fix 1 all nve +fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq +fix 3 all temp/berendsen 500.0 500.0 100.0 + +timestep 0.25 + +#dump 1 all atom 30 dump.reax.auo + +run 100 +Memory usage per processor = 84.6159 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -72201.743 0 -72201.743 -166.19729 + 100 69.043332 -72076.31 0 -71878.942 22702.488 +Loop time of 6.28791 on 4 procs for 100 steps with 960 atoms + +Pair time (%) = 5.49054 (87.319) +Neigh time (%) = 0.240415 (3.82344) +Comm time (%) = 0.0205393 (0.326648) +Outpt time (%) = 2.40207e-05 (0.000382014) +Other time (%) = 0.536393 (8.53055) + +Nlocal: 240 ave 240 max 240 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 3981 ave 3981 max 3981 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 105979 ave 105979 max 105979 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 423916 +Ave neighs/atom = 441.579 +Neighbor list builds = 10 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + diff --git a/examples/reax/CHO/log.reaxc.CHO.1Feb14.linux.1 b/examples/reax/CHO/log.reaxc.CHO.1Feb14.linux.1 new file mode 100644 index 000000000..968476289 --- /dev/null +++ b/examples/reax/CHO/log.reaxc.CHO.1Feb14.linux.1 @@ -0,0 +1,54 @@ +LAMMPS (1 Feb 2014) +# REAX potential for CHO system +# ..... + +units real + +atom_style charge +read_data data.CHO + orthogonal box = (0 0 0) to (25 25 25) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 105 atoms + +pair_style reax/c lmp_control +pair_coeff * * ffield.reax.cho H C O + +neighbor 2 bin +neigh_modify every 10 delay 0 check no + +fix 1 all nve +fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq +fix 3 all temp/berendsen 500.0 500.0 100.0 + +timestep 0.25 + +#dump 1 all atom 30 dump.reax.cho + +run 3000 +Memory usage per processor = 16.9172 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -10226.557 0 -10226.557 -106.0979 + 3000 548.68937 -10170.445 0 -10000.349 35.642615 +Loop time of 9.15138 on 1 procs for 3000 steps with 105 atoms + +Pair time (%) = 7.81796 (85.4293) +Neigh time (%) = 0.272822 (2.98121) +Comm time (%) = 0.019613 (0.214318) +Outpt time (%) = 1.69277e-05 (0.000184974) +Other time (%) = 1.04097 (11.375) + +Nlocal: 105 ave 105 max 105 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 643 ave 643 max 643 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 4237 ave 4237 max 4237 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 4237 +Ave neighs/atom = 40.3524 +Neighbor list builds = 300 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + diff --git a/examples/reax/CHO/log.reaxc.CHO.1Feb14.linux.4 b/examples/reax/CHO/log.reaxc.CHO.1Feb14.linux.4 new file mode 100644 index 000000000..480d950b0 --- /dev/null +++ b/examples/reax/CHO/log.reaxc.CHO.1Feb14.linux.4 @@ -0,0 +1,54 @@ +LAMMPS (1 Feb 2014) +# REAX potential for CHO system +# ..... + +units real + +atom_style charge +read_data data.CHO + orthogonal box = (0 0 0) to (25 25 25) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 105 atoms + +pair_style reax/c lmp_control +pair_coeff * * ffield.reax.cho H C O + +neighbor 2 bin +neigh_modify every 10 delay 0 check no + +fix 1 all nve +fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq +fix 3 all temp/berendsen 500.0 500.0 100.0 + +timestep 0.25 + +#dump 1 all atom 30 dump.reax.cho + +run 3000 +Memory usage per processor = 12.0941 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -10226.557 0 -10226.557 -106.0979 + 3000 548.88663 -10170.509 0 -10000.351 28.08502 +Loop time of 5.30386 on 4 procs for 3000 steps with 105 atoms + +Pair time (%) = 3.85278 (72.641) +Neigh time (%) = 0.143526 (2.70607) +Comm time (%) = 0.115977 (2.18665) +Outpt time (%) = 2.19345e-05 (0.000413557) +Other time (%) = 1.19156 (22.4659) + +Nlocal: 26.25 ave 45 max 6 min +Histogram: 1 0 1 0 0 0 0 0 1 1 +Nghost: 380.75 ave 495 max 261 min +Histogram: 1 0 1 0 0 0 0 0 1 1 +Neighs: 1269.5 ave 2197 max 179 min +Histogram: 1 0 1 0 0 0 0 0 1 1 + +Total # of neighbors = 5078 +Ave neighs/atom = 48.3619 +Neighbor list builds = 300 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + diff --git a/examples/reax/FC/log.reaxc.FC.1Feb14.linux.1 b/examples/reax/FC/log.reaxc.FC.1Feb14.linux.1 new file mode 100644 index 000000000..2b838d68d --- /dev/null +++ b/examples/reax/FC/log.reaxc.FC.1Feb14.linux.1 @@ -0,0 +1,107 @@ +LAMMPS (1 Feb 2014) +# REAX potential for Nitroamines system +# ..... + +dimension 3 +boundary p p p +units real + +atom_style charge +read_data data.FC + orthogonal box = (-82.62 -79.5011 -50) to (82.62 79.5011 50) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 17280 atoms + +pair_style reax/c NULL +pair_coeff * * ffield.reax.FC C F +neighbor 2. bin +neigh_modify every 10 delay 0 check no +fix 2 all qeq/reax 1 0.0 10.0 1e-6 reax/c + +# should equilibrate much longer in practice + +fix 1 all npt temp 100.0 100.0 10.0 iso 1.0 1. 2000.0 +timestep 0.2 +thermo_style custom step temp epair etotal press +thermo 1 +dump 4 all xyz 5000 dumpnpt.xyz +run 10 +Memory usage per processor = 463.475 Mbytes +Step Temp E_pair TotEng Press + 0 0 -808525.04 -808525.04 58194.694 + 1 4.9935726 -808803.89 -808546.69 58205.825 + 2 19.98696 -809640.54 -808611.1 58239.155 + 3 45.012616 -811035.31 -808716.91 58294.499 + 4 80.103613 -812988.6 -808862.83 58371.547 + 5 125.26228 -815500.71 -809049.03 58469.871 + 6 180.4316 -818571.61 -809278.4 58588.935 + 7 245.47913 -822200.79 -809557.28 58728.142 + 8 320.17692 -826387.27 -809896.43 58886.877 + 9 404.17073 -831129.48 -810312.5 59064.551 + 10 497.02486 -836425.19 -810825.72 59260.714 +Loop time of 12.1099 on 1 procs for 10 steps with 17280 atoms + +Pair time (%) = 10.4781 (86.5251) +Neigh time (%) = 0.0671439 (0.554454) +Comm time (%) = 0.000841141 (0.00694588) +Outpt time (%) = 0.000734806 (0.0060678) +Other time (%) = 1.56308 (12.9074) + +Nlocal: 17280 ave 17280 max 17280 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 5352 ave 5352 max 5352 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 2.62136e+06 ave 2.62136e+06 max 2.62136e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 2621360 +Ave neighs/atom = 151.699 +Neighbor list builds = 1 +Dangerous builds = 0 + +unfix 1 + +fix 1 all nvt temp 100.0 100.0 100.0 +thermo_style custom step temp epair etotal press +timestep 0.2 + +#dump 5 all xyz 5000 dumpnvt.xyz +#dump 6 all custom 5000 dumpidtype.dat id type x y z + +run 10 +Memory usage per processor = 463.475 Mbytes +Step Temp E_pair TotEng Press + 10 497.02486 -836425.19 -810825.72 59260.714 + 11 601.65141 -841814.22 -810825.91 59489.422 + 12 716.37599 -847724.72 -810827.48 59738.295 + 13 841.27961 -854161.75 -810831.29 60008.162 + 14 976.46663 -861131.81 -810838.49 60300.362 + 15 1122.0668 -868643.09 -810850.57 60616.791 + 16 1278.2373 -876705.56 -810869.41 60959.94 + 17 1445.1655 -885331.16 -810897.31 61332.931 + 18 1623.072 -894534.04 -810937.04 61739.541 + 19 1812.1865 -904337.99 -811000.57 62200.561 + 20 2011.5899 -915379.19 -811771.41 63361.151 +Loop time of 12.1846 on 1 procs for 10 steps with 17280 atoms + +Pair time (%) = 10.3822 (85.207) +Neigh time (%) = 0.063045 (0.517414) +Comm time (%) = 0.000839949 (0.0068935) +Outpt time (%) = 0.000734806 (0.00603059) +Other time (%) = 1.73786 (14.2627) + +Nlocal: 17280 ave 17280 max 17280 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 5352 ave 5352 max 5352 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 2.62136e+06 ave 2.62136e+06 max 2.62136e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 2621360 +Ave neighs/atom = 151.699 +Neighbor list builds = 1 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + diff --git a/examples/reax/FC/log.reaxc.FC.1Feb14.linux.4 b/examples/reax/FC/log.reaxc.FC.1Feb14.linux.4 new file mode 100644 index 000000000..318b0d36a --- /dev/null +++ b/examples/reax/FC/log.reaxc.FC.1Feb14.linux.4 @@ -0,0 +1,107 @@ +LAMMPS (1 Feb 2014) +# REAX potential for Nitroamines system +# ..... + +dimension 3 +boundary p p p +units real + +atom_style charge +read_data data.FC + orthogonal box = (-82.62 -79.5011 -50) to (82.62 79.5011 50) + 2 by 2 by 1 MPI processor grid + reading atoms ... + 17280 atoms + +pair_style reax/c NULL +pair_coeff * * ffield.reax.FC C F +neighbor 2. bin +neigh_modify every 10 delay 0 check no +fix 2 all qeq/reax 1 0.0 10.0 1e-6 reax/c + +# should equilibrate much longer in practice + +fix 1 all npt temp 100.0 100.0 10.0 iso 1.0 1. 2000.0 +timestep 0.2 +thermo_style custom step temp epair etotal press +thermo 1 +dump 4 all xyz 5000 dumpnpt.xyz +run 10 +Memory usage per processor = 147.326 Mbytes +Step Temp E_pair TotEng Press + 0 0 -808525.04 -808525.04 58194.694 + 1 4.9935726 -808803.89 -808546.69 58205.825 + 2 19.98696 -809640.54 -808611.1 58239.155 + 3 45.012616 -811035.31 -808716.91 58294.499 + 4 80.103613 -812988.6 -808862.83 58371.547 + 5 125.26228 -815500.71 -809049.03 58469.871 + 6 180.4316 -818571.61 -809278.4 58588.935 + 7 245.47913 -822200.79 -809557.28 58728.142 + 8 320.17692 -826387.27 -809896.43 58886.877 + 9 404.17073 -831129.48 -810312.5 59064.551 + 10 497.02486 -836425.19 -810825.72 59260.714 +Loop time of 3.31889 on 4 procs for 10 steps with 17280 atoms + +Pair time (%) = 2.80212 (84.4296) +Neigh time (%) = 0.0203807 (0.614083) +Comm time (%) = 0.0764048 (2.30212) +Outpt time (%) = 0.00042671 (0.012857) +Other time (%) = 0.419553 (12.6414) + +Nlocal: 4320 ave 4320 max 4320 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 2856 ave 2856 max 2856 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 691892 ave 691892 max 691892 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 2767568 +Ave neighs/atom = 160.16 +Neighbor list builds = 1 +Dangerous builds = 0 + +unfix 1 + +fix 1 all nvt temp 100.0 100.0 100.0 +thermo_style custom step temp epair etotal press +timestep 0.2 + +#dump 5 all xyz 5000 dumpnvt.xyz +#dump 6 all custom 5000 dumpidtype.dat id type x y z + +run 10 +Memory usage per processor = 147.326 Mbytes +Step Temp E_pair TotEng Press + 10 497.02486 -836425.19 -810825.72 59260.714 + 11 601.65141 -841814.22 -810825.91 59489.422 + 12 716.37599 -847724.72 -810827.48 59738.295 + 13 841.27961 -854161.75 -810831.29 60008.162 + 14 976.46663 -861131.81 -810838.49 60300.362 + 15 1122.0668 -868643.09 -810850.57 60616.791 + 16 1278.2373 -876705.56 -810869.41 60959.94 + 17 1445.1655 -885331.16 -810897.31 61332.931 + 18 1623.072 -894534.04 -810937.04 61739.541 + 19 1812.1865 -904337.99 -811000.57 62200.561 + 20 2011.5899 -915379.19 -811771.41 63361.151 +Loop time of 3.35651 on 4 procs for 10 steps with 17280 atoms + +Pair time (%) = 2.78306 (82.9152) +Neigh time (%) = 0.0192913 (0.574744) +Comm time (%) = 0.0874793 (2.60626) +Outpt time (%) = 0.000434279 (0.0129384) +Other time (%) = 0.466248 (13.8909) + +Nlocal: 4320 ave 4320 max 4320 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 2856 ave 2856 max 2856 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 691892 ave 691892 max 691892 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 2767568 +Ave neighs/atom = 160.16 +Neighbor list builds = 1 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + diff --git a/examples/reax/FeOH3/log.reaxc.FeOH3.1Feb14.linux.1 b/examples/reax/FeOH3/log.reaxc.FeOH3.1Feb14.linux.1 new file mode 100644 index 000000000..400a2b140 --- /dev/null +++ b/examples/reax/FeOH3/log.reaxc.FeOH3.1Feb14.linux.1 @@ -0,0 +1,54 @@ +LAMMPS (1 Feb 2014) +# REAX potential for Fe/O/H system +# ..... + +units real + +atom_style charge +read_data data.FeOH3 + orthogonal box = (0 0 0) to (25 25 25) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 105 atoms + +pair_style reax/c lmp_control +pair_coeff * * ffield.reax.Fe_O_C_H H O Fe + +neighbor 2 bin +neigh_modify every 10 delay 0 check no + +fix 1 all nve +fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq +fix 3 all temp/berendsen 500.0 500.0 100.0 + +timestep 0.25 + +#dump 1 all atom 30 dump.reax.feoh + +run 3000 +Memory usage per processor = 16.853 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -9715.3326 0 -9715.3326 -139.61126 + 3000 527.99277 -9636.2117 0 -9472.5317 114.79608 +Loop time of 6.54228 on 1 procs for 3000 steps with 105 atoms + +Pair time (%) = 5.61412 (85.8128) +Neigh time (%) = 0.290443 (4.43947) +Comm time (%) = 0.02038 (0.311512) +Outpt time (%) = 1.78814e-05 (0.00027332) +Other time (%) = 0.617324 (9.43591) + +Nlocal: 105 ave 105 max 105 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 651 ave 651 max 651 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3391 ave 3391 max 3391 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3391 +Ave neighs/atom = 32.2952 +Neighbor list builds = 300 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + diff --git a/examples/reax/FeOH3/log.reaxc.FeOH3.1Feb14.linux.4 b/examples/reax/FeOH3/log.reaxc.FeOH3.1Feb14.linux.4 new file mode 100644 index 000000000..55236511c --- /dev/null +++ b/examples/reax/FeOH3/log.reaxc.FeOH3.1Feb14.linux.4 @@ -0,0 +1,54 @@ +LAMMPS (1 Feb 2014) +# REAX potential for Fe/O/H system +# ..... + +units real + +atom_style charge +read_data data.FeOH3 + orthogonal box = (0 0 0) to (25 25 25) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 105 atoms + +pair_style reax/c lmp_control +pair_coeff * * ffield.reax.Fe_O_C_H H O Fe + +neighbor 2 bin +neigh_modify every 10 delay 0 check no + +fix 1 all nve +fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq +fix 3 all temp/berendsen 500.0 500.0 100.0 + +timestep 0.25 + +#dump 1 all atom 30 dump.reax.feoh + +run 3000 +Memory usage per processor = 11.4214 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -9715.3326 0 -9715.3326 -139.61126 + 3000 525.49762 -9635.4571 0 -9472.5506 115.12726 +Loop time of 3.92556 on 4 procs for 3000 steps with 105 atoms + +Pair time (%) = 2.93981 (74.8889) +Neigh time (%) = 0.16493 (4.20144) +Comm time (%) = 0.10089 (2.57008) +Outpt time (%) = 2.30074e-05 (0.000586091) +Other time (%) = 0.719909 (18.339) + +Nlocal: 26.25 ave 34 max 12 min +Histogram: 1 0 0 0 0 0 0 1 1 1 +Nghost: 408 ave 462 max 347 min +Histogram: 1 0 0 0 1 0 1 0 0 1 +Neighs: 1108.5 ave 1418 max 453 min +Histogram: 1 0 0 0 0 0 0 1 0 2 + +Total # of neighbors = 4434 +Ave neighs/atom = 42.2286 +Neighbor list builds = 300 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + diff --git a/examples/reax/RDX/log.reaxc.RDX.1Feb14.linux.1 b/examples/reax/RDX/log.reaxc.RDX.1Feb14.linux.1 new file mode 100644 index 000000000..82edf4f2b --- /dev/null +++ b/examples/reax/RDX/log.reaxc.RDX.1Feb14.linux.1 @@ -0,0 +1,54 @@ +LAMMPS (1 Feb 2014) +# REAX potential for high energy CHON systems +# ..... + +units real + +atom_style charge +read_data data.RDX + orthogonal box = (0 0 0) to (25 25 25) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 105 atoms + +pair_style reax/c lmp_control +pair_coeff * * ffield.reax.rdx H C O N + +neighbor 2 bin +neigh_modify every 10 delay 0 check no + +fix 1 all nve +fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq +fix 3 all temp/berendsen 500.0 500.0 100.0 + +timestep 0.25 + +#dump 1 all atom 30 dump.reax.rdx + +run 3000 +Memory usage per processor = 17.2352 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -10197.932 0 -10197.932 38.347492 + 3000 504.09091 -10089.419 0 -9933.149 1731.8291 +Loop time of 13.4566 on 1 procs for 3000 steps with 105 atoms + +Pair time (%) = 12.4014 (92.1588) +Neigh time (%) = 0.272146 (2.02239) +Comm time (%) = 0.0201037 (0.149396) +Outpt time (%) = 1.69277e-05 (0.000125795) +Other time (%) = 0.762898 (5.66932) + +Nlocal: 105 ave 105 max 105 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 645 ave 645 max 645 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3064 ave 3064 max 3064 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3064 +Ave neighs/atom = 29.181 +Neighbor list builds = 300 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + diff --git a/examples/reax/RDX/log.reaxc.RDX.1Feb14.linux.4 b/examples/reax/RDX/log.reaxc.RDX.1Feb14.linux.4 new file mode 100644 index 000000000..52ae76a1f --- /dev/null +++ b/examples/reax/RDX/log.reaxc.RDX.1Feb14.linux.4 @@ -0,0 +1,54 @@ +LAMMPS (1 Feb 2014) +# REAX potential for high energy CHON systems +# ..... + +units real + +atom_style charge +read_data data.RDX + orthogonal box = (0 0 0) to (25 25 25) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 105 atoms + +pair_style reax/c lmp_control +pair_coeff * * ffield.reax.rdx H C O N + +neighbor 2 bin +neigh_modify every 10 delay 0 check no + +fix 1 all nve +fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq +fix 3 all temp/berendsen 500.0 500.0 100.0 + +timestep 0.25 + +#dump 1 all atom 30 dump.reax.rdx + +run 3000 +Memory usage per processor = 11.3106 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -10197.932 0 -10197.932 38.347492 + 3000 507.49026 -10090.537 0 -9933.2131 1583.9314 +Loop time of 7.30982 on 4 procs for 3000 steps with 105 atoms + +Pair time (%) = 6.12492 (83.7903) +Neigh time (%) = 0.14891 (2.03712) +Comm time (%) = 0.127078 (1.73846) +Outpt time (%) = 2.09808e-05 (0.000287023) +Other time (%) = 0.908887 (12.4338) + +Nlocal: 26.25 ave 46 max 8 min +Histogram: 1 0 0 1 0 1 0 0 0 1 +Nghost: 399.5 ave 512 max 288 min +Histogram: 1 0 0 1 0 0 1 0 0 1 +Neighs: 1011.75 ave 1820 max 420 min +Histogram: 1 0 1 1 0 0 0 0 0 1 + +Total # of neighbors = 4047 +Ave neighs/atom = 38.5429 +Neighbor list builds = 300 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + diff --git a/examples/reax/VOH/log.reaxc.VOH.1Feb14.linux.1 b/examples/reax/VOH/log.reaxc.VOH.1Feb14.linux.1 new file mode 100644 index 000000000..8107fc257 --- /dev/null +++ b/examples/reax/VOH/log.reaxc.VOH.1Feb14.linux.1 @@ -0,0 +1,54 @@ +LAMMPS (1 Feb 2014) +# REAX potential for VOH system +# ..... + +units real + +atom_style charge +read_data data.VOH + orthogonal box = (0 0 0) to (25 25 25) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 100 atoms + +pair_style reax/c lmp_control +pair_coeff * * ffield.reax.V_O_C_H H C O V + +neighbor 2 bin +neigh_modify every 10 delay 0 check no + +fix 1 all nve +fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq +fix 3 all temp/berendsen 500.0 500.0 100.0 + +timestep 0.25 + +#dump 1 all atom 30 dump.reax.voh + +run 3000 +Memory usage per processor = 16.0432 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -10246.825 0 -10246.825 42.256092 + 3000 513.11061 -10194.584 0 -10043.165 -549.30256 +Loop time of 7.8996 on 1 procs for 3000 steps with 100 atoms + +Pair time (%) = 6.80957 (86.2014) +Neigh time (%) = 0.270939 (3.42979) +Comm time (%) = 0.0194738 (0.246516) +Outpt time (%) = 1.69277e-05 (0.000214286) +Other time (%) = 0.799604 (10.1221) + +Nlocal: 100 ave 100 max 100 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 598 ave 598 max 598 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3382 ave 3382 max 3382 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3382 +Ave neighs/atom = 33.82 +Neighbor list builds = 300 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + diff --git a/examples/reax/VOH/log.reaxc.VOH.1Feb14.linux.4 b/examples/reax/VOH/log.reaxc.VOH.1Feb14.linux.4 new file mode 100644 index 000000000..54a78788b --- /dev/null +++ b/examples/reax/VOH/log.reaxc.VOH.1Feb14.linux.4 @@ -0,0 +1,54 @@ +LAMMPS (1 Feb 2014) +# REAX potential for VOH system +# ..... + +units real + +atom_style charge +read_data data.VOH + orthogonal box = (0 0 0) to (25 25 25) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 100 atoms + +pair_style reax/c lmp_control +pair_coeff * * ffield.reax.V_O_C_H H C O V + +neighbor 2 bin +neigh_modify every 10 delay 0 check no + +fix 1 all nve +fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq +fix 3 all temp/berendsen 500.0 500.0 100.0 + +timestep 0.25 + +#dump 1 all atom 30 dump.reax.voh + +run 3000 +Memory usage per processor = 11.277 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -10246.825 0 -10246.825 42.256091 + 3000 470.82008 -10184.008 0 -10045.069 -743.16301 +Loop time of 4.36637 on 4 procs for 3000 steps with 100 atoms + +Pair time (%) = 3.21483 (73.6271) +Neigh time (%) = 0.142588 (3.26559) +Comm time (%) = 0.0947427 (2.16983) +Outpt time (%) = 1.96695e-05 (0.000450478) +Other time (%) = 0.914186 (20.937) + +Nlocal: 25 ave 39 max 11 min +Histogram: 1 0 0 0 1 1 0 0 0 1 +Nghost: 368.25 ave 449 max 282 min +Histogram: 1 0 0 0 1 0 1 0 0 1 +Neighs: 1081 ave 1819 max 421 min +Histogram: 1 0 1 0 0 1 0 0 0 1 + +Total # of neighbors = 4324 +Ave neighs/atom = 43.24 +Neighbor list builds = 300 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + diff --git a/examples/reax/ZnOH2/log.reaxc.ZnOH2.1Feb14.linux.1 b/examples/reax/ZnOH2/log.reaxc.ZnOH2.1Feb14.linux.1 new file mode 100644 index 000000000..61c3ec150 --- /dev/null +++ b/examples/reax/ZnOH2/log.reaxc.ZnOH2.1Feb14.linux.1 @@ -0,0 +1,54 @@ +LAMMPS (1 Feb 2014) +# REAX potential for ZnOH2 system +# ..... + +units real + +atom_style charge +read_data data.ZnOH2 + orthogonal box = (0 0 0) to (25 25 25) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 105 atoms + +pair_style reax/c lmp_control +pair_coeff * * ffield.reax.ZnOH H O Zn + +neighbor 2 bin +neigh_modify every 10 delay 0 check no + +fix 1 all nve +fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq +fix 3 all temp/berendsen 500.0 500.0 100.0 + +timestep 0.25 + +#dump 1 all atom 30 dump.reax.znoh + +run 3000 +Memory usage per processor = 16.6086 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -7900.2668 0 -7900.2668 60.076093 + 3000 552.32683 -7938.8249 0 -7767.6013 -842.20715 +Loop time of 5.25412 on 1 procs for 3000 steps with 105 atoms + +Pair time (%) = 4.29984 (81.8375) +Neigh time (%) = 0.310224 (5.9044) +Comm time (%) = 0.0198703 (0.378185) +Outpt time (%) = 1.69277e-05 (0.00032218) +Other time (%) = 0.624167 (11.8796) + +Nlocal: 105 ave 105 max 105 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 649 ave 649 max 649 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3948 ave 3948 max 3948 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3948 +Ave neighs/atom = 37.6 +Neighbor list builds = 300 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + diff --git a/examples/reax/ZnOH2/log.reaxc.ZnOH2.1Feb14.linux.4 b/examples/reax/ZnOH2/log.reaxc.ZnOH2.1Feb14.linux.4 new file mode 100644 index 000000000..7e121ac9e --- /dev/null +++ b/examples/reax/ZnOH2/log.reaxc.ZnOH2.1Feb14.linux.4 @@ -0,0 +1,54 @@ +LAMMPS (1 Feb 2014) +# REAX potential for ZnOH2 system +# ..... + +units real + +atom_style charge +read_data data.ZnOH2 + orthogonal box = (0 0 0) to (25 25 25) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 105 atoms + +pair_style reax/c lmp_control +pair_coeff * * ffield.reax.ZnOH H O Zn + +neighbor 2 bin +neigh_modify every 10 delay 0 check no + +fix 1 all nve +fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq +fix 3 all temp/berendsen 500.0 500.0 100.0 + +timestep 0.25 + +#dump 1 all atom 30 dump.reax.znoh + +run 3000 +Memory usage per processor = 11.107 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -7900.2668 0 -7900.2668 60.076093 + 3000 546.98979 -7938.2646 0 -7768.6954 -691.04429 +Loop time of 3.31566 on 4 procs for 3000 steps with 105 atoms + +Pair time (%) = 2.29327 (69.1648) +Neigh time (%) = 0.165577 (4.99379) +Comm time (%) = 0.111848 (3.37334) +Outpt time (%) = 2.29478e-05 (0.000692104) +Other time (%) = 0.744942 (22.4674) + +Nlocal: 26.25 ave 45 max 15 min +Histogram: 1 0 2 0 0 0 0 0 0 1 +Nghost: 399 ave 509 max 295 min +Histogram: 1 0 0 0 2 0 0 0 0 1 +Neighs: 1149.25 ave 2060 max 702 min +Histogram: 1 2 0 0 0 0 0 0 0 1 + +Total # of neighbors = 4597 +Ave neighs/atom = 43.781 +Neighbor list builds = 300 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + diff --git a/examples/reax/log.reax.rdx.1Feb14.linux.1 b/examples/reax/log.reax.rdx.1Feb14.linux.1 new file mode 100644 index 000000000..fa27af096 --- /dev/null +++ b/examples/reax/log.reax.rdx.1Feb14.linux.1 @@ -0,0 +1,85 @@ +LAMMPS (1 Feb 2014) +# 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 + reading atoms ... + 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 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 + +#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 + +run 100 +Memory usage per processor = 2.21676 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 0.413409 on 1 procs for 100 steps with 21 atoms + +Pair time (%) = 0.411733 (99.5945) +Neigh time (%) = 0.000702143 (0.169842) +Comm time (%) = 0.000522852 (0.126473) +Outpt time (%) = 0.000288248 (0.0697247) +Other time (%) = 0.000163078 (0.0394472) + +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.1Feb14.linux.4 b/examples/reax/log.reax.rdx.1Feb14.linux.4 new file mode 100644 index 000000000..34f2f28a8 --- /dev/null +++ b/examples/reax/log.reax.rdx.1Feb14.linux.4 @@ -0,0 +1,85 @@ +LAMMPS (1 Feb 2014) +# 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 + reading atoms ... + 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 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 + +#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 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 0.52537 on 4 procs for 100 steps with 21 atoms + +Pair time (%) = 0.332517 (63.2919) +Neigh time (%) = 0.000204384 (0.0389029) +Comm time (%) = 0.192075 (36.56) +Outpt time (%) = 0.000397444 (0.0756502) +Other time (%) = 0.000176191 (0.0335366) + +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.1Feb14.linux.1 b/examples/reax/log.reax.tatb.1Feb14.linux.1 new file mode 100644 index 000000000..40024440f --- /dev/null +++ b/examples/reax/log.reax.tatb.1Feb14.linux.1 @@ -0,0 +1,81 @@ +LAMMPS (1 Feb 2014) +# 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 + reading atoms ... + 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 2 all image 5 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 + +#dump 3 all movie 5 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 + +fix 2 all reax/bonds 25 bonds.reax.tatb + +run 25 +Memory usage per processor = 6.71066 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 5.79205 on 1 procs for 25 steps with 384 atoms + +Pair time (%) = 5.73756 (99.0593) +Neigh time (%) = 0.0503938 (0.870052) +Comm time (%) = 0.00252128 (0.0435299) +Outpt time (%) = 0.000276804 (0.00477903) +Other time (%) = 0.0012958 (0.0223721) + +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.1Feb14.linux.4 b/examples/reax/log.reax.tatb.1Feb14.linux.4 new file mode 100644 index 000000000..65ab5db54 --- /dev/null +++ b/examples/reax/log.reax.tatb.1Feb14.linux.4 @@ -0,0 +1,81 @@ +LAMMPS (1 Feb 2014) +# 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 + reading atoms ... + 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 2 all image 5 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 + +#dump 3 all movie 5 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 + +fix 2 all reax/bonds 25 bonds.reax.tatb + +run 25 +Memory usage per processor = 3.32016 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 2.49995 on 4 procs for 25 steps with 384 atoms + +Pair time (%) = 2.42923 (97.1708) +Neigh time (%) = 0.0110765 (0.443066) +Comm time (%) = 0.0582517 (2.33011) +Outpt time (%) = 0.000575066 (0.023003) +Other time (%) = 0.000825465 (0.0330192) + +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.1Feb14.linux.1 b/examples/reax/log.reaxc.rdx.1Feb14.linux.1 new file mode 100644 index 000000000..2933d4e6c --- /dev/null +++ b/examples/reax/log.reaxc.rdx.1Feb14.linux.1 @@ -0,0 +1,88 @@ +LAMMPS (1 Feb 2014) +# 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 + reading atoms ... + 21 atoms + +pair_style reax/c control.reax_c.rdx +pair_coeff * * ffield.reax C H O N + +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 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 + +#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 + +run 100 +Memory usage per processor = 13.5445 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 0.266744 on 1 procs for 100 steps with 21 atoms + +Pair time (%) = 0.24718 (92.6655) +Neigh time (%) = 0.00907397 (3.40175) +Comm time (%) = 0.00053072 (0.198962) +Outpt time (%) = 0.000216246 (0.0810686) +Other time (%) = 0.00974345 (3.65274) + +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 + +Please see the log.cite file for references relevant to this simulation + diff --git a/examples/reax/log.reaxc.rdx.1Feb14.linux.4 b/examples/reax/log.reaxc.rdx.1Feb14.linux.4 new file mode 100644 index 000000000..4455fb7ce --- /dev/null +++ b/examples/reax/log.reaxc.rdx.1Feb14.linux.4 @@ -0,0 +1,88 @@ +LAMMPS (1 Feb 2014) +# 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 + reading atoms ... + 21 atoms + +pair_style reax/c control.reax_c.rdx +pair_coeff * * ffield.reax C H O N + +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 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 + +#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 + +run 100 +Memory usage per processor = 11.5757 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 0.225687 on 4 procs for 100 steps with 21 atoms + +Pair time (%) = 0.173643 (76.9395) +Neigh time (%) = 0.0053342 (2.36353) +Comm time (%) = 0.00461483 (2.04479) +Outpt time (%) = 0.000434995 (0.192742) +Other time (%) = 0.0416606 (18.4594) + +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 + +Please see the log.cite file for references relevant to this simulation + diff --git a/examples/reax/log.reaxc.tatb.1Feb14.linux.1 b/examples/reax/log.reaxc.tatb.1Feb14.linux.1 new file mode 100644 index 000000000..92d941270 --- /dev/null +++ b/examples/reax/log.reaxc.tatb.1Feb14.linux.1 @@ -0,0 +1,86 @@ +LAMMPS (1 Feb 2014) +# 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 + reading atoms ... + 384 atoms + +pair_style reax/c control.reax_c.tatb +pair_coeff * * ffield.reax C H O N + +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 +fix 4 all reax/c/bonds 5 bonds.reaxc + +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 2 all image 5 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 + +#dump 3 all movie 5 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 + +fix 3 all reax/c/species 1 5 5 species.tatb + +run 25 +Memory usage per processor = 168.657 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 3.55415 on 1 procs for 25 steps with 384 atoms + +Pair time (%) = 2.75234 (77.4401) +Neigh time (%) = 0.404833 (11.3904) +Comm time (%) = 0.00249434 (0.0701809) +Outpt time (%) = 0.000215769 (0.00607089) +Other time (%) = 0.394269 (11.0932) + +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 + +Please see the log.cite file for references relevant to this simulation + diff --git a/examples/reax/log.reaxc.tatb.1Feb14.linux.4 b/examples/reax/log.reaxc.tatb.1Feb14.linux.4 new file mode 100644 index 000000000..d9d39c444 --- /dev/null +++ b/examples/reax/log.reaxc.tatb.1Feb14.linux.4 @@ -0,0 +1,86 @@ +LAMMPS (1 Feb 2014) +# 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 + reading atoms ... + 384 atoms + +pair_style reax/c control.reax_c.tatb +pair_coeff * * ffield.reax C H O N + +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 +fix 4 all reax/c/bonds 5 bonds.reaxc + +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 2 all image 5 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 + +#dump 3 all movie 5 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 + +fix 3 all reax/c/species 1 5 5 species.tatb + +run 25 +Memory usage per processor = 110.859 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 2.12304 on 4 procs for 25 steps with 384 atoms + +Pair time (%) = 1.72134 (81.0791) +Neigh time (%) = 0.225867 (10.6388) +Comm time (%) = 0.00605559 (0.285232) +Outpt time (%) = 0.00259632 (0.122292) +Other time (%) = 0.16718 (7.87454) + +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 + +Please see the log.cite file for references relevant to this simulation + diff --git a/examples/rigid/log.rigid.1Feb14.linux.1 b/examples/rigid/log.rigid.1Feb14.linux.1 new file mode 100644 index 000000000..261f43bf8 --- /dev/null +++ b/examples/rigid/log.rigid.1Feb14.linux.1 @@ -0,0 +1,314 @@ +LAMMPS (1 Feb 2014) +# 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 + reading atoms ... + 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 2 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 5 + +#dump 3 all movie 100 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 5 + +timestep 0.0001 +thermo 50 +run 10000 +Memory usage per processor = 1.86288 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 -7.9722845e-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 -0.0053156163 0 5269.5203 12.011611 + 9600 16738.549 -0.026814371 0 5269.5163 12.011415 + 9650 16738.765 -0.10191524 0 5269.5092 12.011013 + 9700 16735.041 1.0589895 0 5269.4979 12.062708 + 9750 16738.013 0.13550094 0 5269.5101 11.407245 + 9800 16738.512 -0.011620328 0 5269.5201 11.394974 + 9850 16738.489 -0.00067270524 0 5269.5237 11.395098 + 9900 16738.489 -0.00024984565 0 5269.5242 11.395085 + 9950 16738.49 0 0 5269.5245 11.395076 + 10000 16738.49 0 0 5269.5246 11.395075 +Loop time of 0.127403 on 1 procs for 10000 steps with 81 atoms + +Pair time (%) = 0.00816727 (6.41058) +Neigh time (%) = 0.0309787 (24.3155) +Comm time (%) = 0.00888801 (6.97629) +Outpt time (%) = 0.00162864 (1.27833) +Other time (%) = 0.0777404 (61.0193) + +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.1Feb14.linux.4 b/examples/rigid/log.rigid.1Feb14.linux.4 new file mode 100644 index 000000000..b2ee4357c --- /dev/null +++ b/examples/rigid/log.rigid.1Feb14.linux.4 @@ -0,0 +1,314 @@ +LAMMPS (1 Feb 2014) +# 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 + reading atoms ... + 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 2 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 5 + +#dump 3 all movie 100 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 5 + +timestep 0.0001 +thermo 50 +run 10000 +Memory usage per processor = 1.8248 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 -7.9722856e-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 1.0589893 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 -0.00067270547 0 5269.5237 11.395098 + 9900 16738.489 -0.00024984575 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 0.173009 on 4 procs for 10000 steps with 81 atoms + +Pair time (%) = 0.00257808 (1.49014) +Neigh time (%) = 0.0103006 (5.95377) +Comm time (%) = 0.0810853 (46.8676) +Outpt time (%) = 0.00332773 (1.92344) +Other time (%) = 0.0757175 (43.765) + +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.1Feb14.linux.1 b/examples/rigid/log.rigid.poems.1Feb14.linux.1 new file mode 100644 index 000000000..b7ba42685 --- /dev/null +++ b/examples/rigid/log.rigid.poems.1Feb14.linux.1 @@ -0,0 +1,317 @@ +LAMMPS (1 Feb 2014) +# 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 + reading atoms ... + 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 2 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 5 + +#dump 3 all movie 100 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 5 + +timestep 0.0001 +thermo 50 +run 10000 +Memory usage per processor = 1.93979 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 3.5147 on 1 procs for 10000 steps with 81 atoms + +Pair time (%) = 0.153219 (4.35937) +Neigh time (%) = 0.0883856 (2.51474) +Comm time (%) = 0.00992155 (0.282288) +Outpt time (%) = 0.00212979 (0.0605968) +Other time (%) = 3.26104 (92.783) + +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 + +Please see the log.cite file for references relevant to this simulation + diff --git a/examples/rigid/log.rigid.poems.1Feb14.linux.4 b/examples/rigid/log.rigid.poems.1Feb14.linux.4 new file mode 100644 index 000000000..74bbe818d --- /dev/null +++ b/examples/rigid/log.rigid.poems.1Feb14.linux.4 @@ -0,0 +1,317 @@ +LAMMPS (1 Feb 2014) +# 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 + reading atoms ... + 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 2 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 5 + +#dump 3 all movie 100 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 5 + +timestep 0.0001 +thermo 50 +run 10000 +Memory usage per processor = 1.90126 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 3.73648 on 4 procs for 10000 steps with 81 atoms + +Pair time (%) = 0.0408831 (1.09416) +Neigh time (%) = 0.026132 (0.699376) +Comm time (%) = 0.239869 (6.41966) +Outpt time (%) = 0.00523436 (0.140088) +Other time (%) = 3.42436 (91.6467) + +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 + +Please see the log.cite file for references relevant to this simulation + diff --git a/examples/rigid/log.rigid.poems2.1Feb14.linux.1 b/examples/rigid/log.rigid.poems2.1Feb14.linux.1 new file mode 100644 index 000000000..25b9c10f7 --- /dev/null +++ b/examples/rigid/log.rigid.poems2.1Feb14.linux.1 @@ -0,0 +1,321 @@ +LAMMPS (1 Feb 2014) +# 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 + reading atoms ... + 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 2 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 5 + +#dump 3 all movie 100 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 5 + +timestep 0.0001 +thermo 50 +run 10000 +WARNING: More than one fix poems (../fix_poems.cpp:351) +WARNING: More than one fix poems (../fix_poems.cpp:351) +WARNING: One or more atoms are time integrated more than once (../modify.cpp:245) +Memory usage per processor = 2.2859 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 3.72182 on 1 procs for 10000 steps with 81 atoms + +Pair time (%) = 0.113393 (3.0467) +Neigh time (%) = 0.0677266 (1.81972) +Comm time (%) = 0.0135663 (0.364506) +Outpt time (%) = 0.00212884 (0.0571989) +Other time (%) = 3.525 (94.7119) + +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 + +Please see the log.cite file for references relevant to this simulation + diff --git a/examples/rigid/log.rigid.poems2.1Feb14.linux.4 b/examples/rigid/log.rigid.poems2.1Feb14.linux.4 new file mode 100644 index 000000000..3aa54059c --- /dev/null +++ b/examples/rigid/log.rigid.poems2.1Feb14.linux.4 @@ -0,0 +1,321 @@ +LAMMPS (1 Feb 2014) +# 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 + reading atoms ... + 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 2 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 5 + +#dump 3 all movie 100 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 5 + +timestep 0.0001 +thermo 50 +run 10000 +WARNING: More than one fix poems (../fix_poems.cpp:351) +WARNING: More than one fix poems (../fix_poems.cpp:351) +WARNING: One or more atoms are time integrated more than once (../modify.cpp:245) +Memory usage per processor = 2.24534 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 3.78797 on 4 procs for 10000 steps with 81 atoms + +Pair time (%) = 0.0290385 (0.766597) +Neigh time (%) = 0.0196837 (0.519638) +Comm time (%) = 0.144778 (3.82205) +Outpt time (%) = 0.0049271 (0.130072) +Other time (%) = 3.58954 (94.7616) + +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 + +Please see the log.cite file for references relevant to this simulation + diff --git a/examples/rigid/log.rigid.tnr.1Feb14.linux.1 b/examples/rigid/log.rigid.tnr.1Feb14.linux.1 new file mode 100644 index 000000000..7ecf45019 --- /dev/null +++ b/examples/rigid/log.rigid.tnr.1Feb14.linux.1 @@ -0,0 +1,401 @@ +LAMMPS (1 Feb 2014) +# Tethered nanorods + +atom_style molecular + +read_data data.rigid.tnr + orthogonal box = (-31.122 -31.122 -31.122) to (31.122 31.122 31.122) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 5600 atoms + scanning bonds ... + 1 = max bonds/atom + reading bonds ... + 1600 bonds + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors + +# Specify bond parameters + +bond_style fene +bond_coeff 1 30.0 1.5 1.0 1.0 + +special_bonds fene + 2 = max # of 1-2 neighbors + 2 = max # of special neighbors + +# Specify initial velocities + +velocity all create 1.4 109345 + +# Specify rigid components + +group rods type 2 +4000 atoms in group rods +group tethers subtract all rods +1600 atoms in group tethers + +neigh_modify exclude molecule rods delay 0 every 1 + +# Specify the pair potentials + +pair_style lj/cut 2.5 +pair_modify shift yes +pair_coeff * * 1.0 1.0 1.122 +pair_coeff 2 2 1.0 1.0 2.5 + +# Specify output + +thermo 100 +thermo_style custom step temp pe etotal press enthalpy lx ly lz pxx pyy pzz +thermo_modify flush yes lost warn + +timestep 0.005 + +fix 1 rods rigid molecule +800 rigid bodies with 4000 atoms +fix 2 tethers nve +fix 3 all langevin 1.4 1.4 1.0 437624 + +run 5000 +Memory usage per processor = 6.39499 Mbytes +Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz + 0 1.3963219 5.9478449 7.0445809 0.048565317 9.13595 62.244 62.244 62.244 0.0091983659 0.11850113 0.017996458 + 100 1.3418512 5.9671777 7.0211299 0.025020362 8.0985822 62.244 62.244 62.244 0.02036076 0.038265078 0.016435248 + 200 1.3730638 5.9750802 7.0535483 0.0053287535 7.2830205 62.244 62.244 62.244 -0.00054924195 0.0092396988 0.0072958036 + 300 1.376262 5.9821642 7.0631443 0.0055536521 7.3023013 62.244 62.244 62.244 0.0033577704 0.0069111861 0.0063919998 + 400 1.3782954 5.9983628 7.08094 0.0020507385 7.169251 62.244 62.244 62.244 -0.0060862717 0.0098998072 0.0023386801 + 500 1.386863 6.0053312 7.0946377 -0.0009847031 7.0522334 62.244 62.244 62.244 -0.0038708372 0.0005697804 0.00034694745 + 600 1.4069849 6.0035719 7.1086832 0.0047883912 7.3148858 62.244 62.244 62.244 0.001069365 0.0078059505 0.0054898581 + 700 1.4423187 5.9982171 7.1310812 0.012141001 7.6539093 62.244 62.244 62.244 0.0094765272 0.011007593 0.015938883 + 800 1.4303878 5.9968168 7.1203098 -0.00081349095 7.0852784 62.244 62.244 62.244 0.0011153812 0.00041597298 -0.0039718271 + 900 1.4140538 5.9838168 7.0944803 0.00207609 7.183883 62.244 62.244 62.244 0.00043409671 0.0022778944 0.0035162788 + 1000 1.3906567 5.988119 7.0804053 0.0022005856 7.1751692 62.244 62.244 62.244 0.0077268425 -0.0022042977 0.0010792119 + 1100 1.3921992 5.9892203 7.0827181 0.0035041977 7.2336194 62.244 62.244 62.244 -0.0037576823 0.0040827951 0.01018748 + 1200 1.3968803 5.9795846 7.0767592 -0.0031072146 6.9429532 62.244 62.244 62.244 -0.0077387449 0.0033056124 -0.0048885115 + 1300 1.3755848 5.9739757 7.0544239 0.0092247106 7.4516677 62.244 62.244 62.244 0.0092788748 0.010737194 0.0076580625 + 1400 1.3847985 5.9703631 7.0580481 0.0071703598 7.3668254 62.244 62.244 62.244 0.0080485848 0.012260474 0.001202021 + 1500 1.4190051 5.956946 7.0714985 0.0035992903 7.2264948 62.244 62.244 62.244 -0.0055125437 0.01038369 0.0059267242 + 1600 1.3980036 5.9671666 7.0652236 0.0061819851 7.3314385 62.244 62.244 62.244 0.0062429141 0.0035120077 0.0087910334 + 1700 1.4276062 5.9610381 7.0823462 0.007832375 7.4196319 62.244 62.244 62.244 0.0083316819 0.0058394293 0.009326014 + 1800 1.4112769 5.9630595 7.0715419 0.0068032101 7.3645087 62.244 62.244 62.244 0.0065502252 0.0062317255 0.0076276797 + 1900 1.4276973 5.9489341 7.0703139 0.008397746 7.4319462 62.244 62.244 62.244 0.0148941 0.0032963108 0.0070028268 + 2000 1.4056158 5.9564624 7.0604983 0.0090470732 7.4500926 62.244 62.244 62.244 0.011871718 0.0086681344 0.0066013673 + 2100 1.3924778 5.9483611 7.0420778 0.0088893819 7.4248814 62.244 62.244 62.244 0.010247454 0.0097830093 0.0066376825 + 2200 1.3760401 5.9435877 7.0243935 -0.0042972782 6.8393397 62.244 62.244 62.244 -0.0050064436 -0.0046216999 -0.0032636911 + 2300 1.4191937 5.9334036 7.0481042 0.0047000032 7.2505006 62.244 62.244 62.244 0.0057709636 0.0044949165 0.0038341296 + 2400 1.4213285 5.9472214 7.0635988 0.010197674 7.5027414 62.244 62.244 62.244 0.0083738259 0.0090537939 0.013165402 + 2500 1.4153808 5.9421661 7.0538718 0.00015906304 7.0607216 62.244 62.244 62.244 0.0023516208 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5.9356705 7.0622253 0.00027314048 7.0739876 62.244 62.244 62.244 -0.00054962139 0.0052526062 -0.0038835634 + 3500 1.4416809 5.9228152 7.0551783 0.0083382965 7.4142505 62.244 62.244 62.244 0.0073993829 0.0030328137 0.014582693 + 3600 1.4136063 5.9039442 7.0142563 0.001971221 7.099143 62.244 62.244 62.244 -0.00032316217 0.003503006 0.0027338193 + 3700 1.433382 5.9120101 7.0378549 0.0071287089 7.3448386 62.244 62.244 62.244 0.0064768154 0.0046765426 0.010232769 + 3800 1.3659482 5.9032871 6.9761662 -0.0054032435 6.7434863 62.244 62.244 62.244 -0.0073942825 -0.0082831048 -0.00053234334 + 3900 1.3963224 5.9042995 7.0010359 0.0053310327 7.2306062 62.244 62.244 62.244 0.0081855547 0.0048807072 0.0029268363 + 4000 1.4125479 5.9060668 7.0155474 0.0028451204 7.1380669 62.244 62.244 62.244 0.0052588116 0.00072372172 0.0025528279 + 4100 1.3943956 5.9040893 6.9993123 0.0058043569 7.2492654 62.244 62.244 62.244 0.0060576276 0.002478686 0.0088767572 + 4200 1.4249783 5.8906355 7.0098796 0.0030213234 7.1399869 62.244 62.244 62.244 0.0061743252 -0.0020791501 0.0049687951 + 4300 1.3899826 5.8966344 6.9883912 0.0057294842 7.2351201 62.244 62.244 62.244 0.0049055668 0.0021899931 0.010092893 + 4400 1.4414357 5.8986162 7.0307867 0.0050933157 7.2501203 62.244 62.244 62.244 0.0057939021 0.0037947176 0.0056913275 + 4500 1.4092608 5.892298 6.9991969 0.0012247406 7.0519379 62.244 62.244 62.244 0.0042876402 0.0014588188 -0.0020722372 + 4600 1.3779488 5.8928773 6.9751823 0.0020733584 7.0644674 62.244 62.244 62.244 0.0029285418 -0.0031642229 0.0064557564 + 4700 1.4084742 5.909909 7.0161901 -0.00053850548 6.9930004 62.244 62.244 62.244 -0.0018600331 -0.0018359559 0.0020804726 + 4800 1.4391588 5.9150069 7.0453891 0.015310705 7.7047142 62.244 62.244 62.244 0.014756643 0.018034492 0.013140978 + 4900 1.4496016 5.907877 7.0464614 0.0075305556 7.3707499 62.244 62.244 62.244 0.0091920128 0.0081340187 0.0052656353 + 5000 1.4293045 5.9102892 7.0329313 -0.0015935867 6.9643067 62.244 62.244 62.244 -0.0049858888 0.001820566 -0.0016154373 +Loop time of 6.35156 on 1 procs for 5000 steps with 5600 atoms + +Pair time (%) = 0.478212 (7.52904) +Bond time (%) = 0.222193 (3.49824) +Neigh time (%) = 1.2401 (19.5243) +Comm time (%) = 0.172963 (2.72315) +Outpt time (%) = 0.00360727 (0.0567935) +Other time (%) = 4.23449 (66.6685) + +Nlocal: 5600 ave 5600 max 5600 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1351 ave 1351 max 1351 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 5255 ave 5255 max 5255 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 5255 +Ave neighs/atom = 0.938393 +Ave special neighs/atom = 0.571429 +Neighbor list builds = 766 +Dangerous builds = 0 + +# Replace fix rigid and fix langevin with new ones + +unfix 1 +unfix 3 + +fix 3 tethers langevin 1.4 1.4 1.0 198450 + +# Test different integrators for rods + +fix 1 rods rigid/nve molecule +800 rigid bodies with 4000 atoms +print "rigid/nve" +rigid/nve +run 1000 +WARNING: Inconsistent image flags (../domain.cpp:645) +Memory usage per processor = 6.39499 Mbytes +Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz + 5000 1.4293045 5.9102892 7.0329313 0.028061066 8.2413255 62.244 62.244 62.244 0.017765452 0.040562905 0.02585484 + 5100 1.4400998 5.9022414 7.0333627 0.0061821009 7.2995826 62.244 62.244 62.244 0.009770998 0.0030836918 0.0056916129 + 5200 1.4082657 5.9104139 7.0165312 0.0064210573 7.2930413 62.244 62.244 62.244 0.0080770492 0.0051169375 0.0060691852 + 5300 1.45649 5.8801752 7.0241701 0.0069092534 7.3217034 62.244 62.244 62.244 0.0065768895 0.0056877656 0.0084631052 + 5400 1.4233427 5.8824466 7.000406 0.0035507414 7.1533117 62.244 62.244 62.244 0.0033649256 -0.00080481231 0.0080921109 + 5500 1.4203908 5.8713513 6.9869921 0.0082802387 7.3435642 62.244 62.244 62.244 0.0073789675 0.0076306312 0.0098311173 + 5600 1.4100524 5.8744301 6.9819507 0.0025993542 7.0938867 62.244 62.244 62.244 -0.002226516 0.005551312 0.0044732667 + 5700 1.4094008 5.8740942 6.981103 0.001858876 7.0611518 62.244 62.244 62.244 -0.00080782471 -0.00061623499 0.0070006878 + 5800 1.4017129 5.8875092 6.9884795 0.0010380104 7.0331794 62.244 62.244 62.244 0.0043974934 -0.0033700586 0.0020865964 + 5900 1.3979088 5.8861057 6.9840882 0.0019969425 7.0700826 62.244 62.244 62.244 -0.002580911 0.0061245675 0.0024471709 + 6000 1.4274747 5.8829671 7.004172 0.00018898098 7.0123101 62.244 62.244 62.244 0.0019071211 -0.0011893793 -0.00015079887 +Loop time of 1.27908 on 1 procs for 1000 steps with 5600 atoms + +Pair time (%) = 0.137631 (10.7602) +Bond time (%) = 0.0451553 (3.53029) +Neigh time (%) = 0.276716 (21.634) +Comm time (%) = 0.0356052 (2.78366) +Outpt time (%) = 0.000710726 (0.0555654) +Other time (%) = 0.783261 (61.2363) + +Nlocal: 5600 ave 5600 max 5600 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1380 ave 1380 max 1380 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 5416 ave 5416 max 5416 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 5416 +Ave neighs/atom = 0.967143 +Ave special neighs/atom = 0.571429 +Neighbor list builds = 153 +Dangerous builds = 0 +unfix 1 + +fix 1 rods rigid/nvt molecule temp 1.4 1.4 1.0 +800 rigid bodies with 4000 atoms +print "rigid/nvt" +rigid/nvt +run 1000 +WARNING: Inconsistent image flags (../domain.cpp:645) +Memory usage per processor = 6.39499 Mbytes +Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz + 6000 1.4274747 5.8829671 7.004172 -0.02124798 6.0891699 62.244 62.244 62.244 -0.0035029341 -0.035545622 -0.024695385 + 6100 1.4047816 5.8827162 6.9860969 0.0039973389 7.1582344 62.244 62.244 62.244 0.0038546201 0.0038745986 0.0042627978 + 6200 1.4013195 5.8723518 6.9730132 0.0055794243 7.21328 62.244 62.244 62.244 0.0052298684 0.006566317 0.0049420874 + 6300 1.4164814 5.8699858 6.982556 0.0046834632 7.18424 62.244 62.244 62.244 0.0042595662 0.0075687542 0.0022220694 + 6400 1.4008382 5.8754385 6.9757219 0.0057855428 7.2248648 62.244 62.244 62.244 0.011229504 0.0035917167 0.0025354077 + 6500 1.3961747 5.8821344 6.9787548 0.0054798914 7.2147355 62.244 62.244 62.244 0.0079746581 0.0012807952 0.007184221 + 6600 1.3989989 5.8839851 6.9828238 0.0078068029 7.3190083 62.244 62.244 62.244 0.0075737438 0.01001737 0.0058292953 + 6700 1.3944424 5.8846079 6.9798678 0.0025837202 7.0911306 62.244 62.244 62.244 0.001801077 0.0043727527 0.0015773308 + 6800 1.3886249 5.8876899 6.9783804 0.0083096819 7.3362204 62.244 62.244 62.244 0.0057252172 0.0080731664 0.011130662 + 6900 1.4128008 5.8873288 6.9970082 -0.0017879625 6.9200131 62.244 62.244 62.244 0.0032920311 -0.0044843856 -0.004171533 + 7000 1.4296767 5.8776376 7.0005721 0.0028980535 7.125371 62.244 62.244 62.244 0.0020944649 0.002732346 0.0038673497 +Loop time of 1.30653 on 1 procs for 1000 steps with 5600 atoms + +Pair time (%) = 0.140375 (10.7442) +Bond time (%) = 0.0453455 (3.47069) +Neigh time (%) = 0.278969 (21.3519) +Comm time (%) = 0.0354125 (2.71043) +Outpt time (%) = 0.000714064 (0.0546535) +Other time (%) = 0.805712 (61.6681) + +Nlocal: 5600 ave 5600 max 5600 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1365 ave 1365 max 1365 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 5888 ave 5888 max 5888 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 5888 +Ave neighs/atom = 1.05143 +Ave special neighs/atom = 0.571429 +Neighbor list builds = 151 +Dangerous builds = 0 +unfix 1 + +compute myTemp all temp + +fix 1 rods rigid/npt molecule temp 1.4 1.4 1.0 iso 0.05 0.05 1.0 dilate all +800 rigid bodies with 4000 atoms +print "rigid/npt iso" +rigid/npt iso +fix_modify 1 temp myTemp + +run 1000 +WARNING: Inconsistent image flags (../domain.cpp:645) +Memory usage per processor = 6.39499 Mbytes +Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz + 7000 1.4296767 5.8776376 7.0005721 0.012931516 7.5574422 62.244 62.244 62.244 -0.033811545 0.071351891 0.0012542007 + 7100 1.4257807 5.8661379 6.9860122 0.0063203866 7.2286059 59.901999 59.901999 59.901999 0.0075682964 0.0028831604 0.0085097032 + 7200 1.407746 5.857124 6.962833 0.0084753318 7.2534913 57.694979 57.694979 57.694979 0.010202527 0.0094388943 0.005784574 + 7300 1.3925246 5.8467137 6.9404672 0.014254002 7.3803203 55.699712 55.699712 55.699712 0.010958166 0.015538449 0.01626539 + 7400 1.3876126 5.8261824 6.9160778 0.011565854 7.238709 53.8566 53.8566 53.8566 0.010074234 0.013288968 0.011334359 + 7500 1.4080244 5.8243986 6.9303263 0.013237792 7.2665719 52.200705 52.200705 52.200705 0.014684708 0.015549417 0.0094792517 + 7600 1.4024992 5.8202266 6.9218146 0.0087754412 7.1257639 50.677331 50.677331 50.677331 0.012762778 0.0046632388 0.0089003068 + 7700 1.4053227 5.79557 6.8993757 0.017894387 7.2814436 49.264862 49.264862 49.264862 0.017455799 0.011081333 0.02514603 + 7800 1.3626299 5.7913047 6.8615775 -0.0027715764 6.8070755 47.931898 47.931898 47.931898 -0.00096112659 -0.00022698058 -0.0071266219 + 7900 1.3811061 5.7611338 6.8459187 0.022417792 7.2542129 46.722152 46.722152 46.722152 0.017429453 0.023217068 0.026606854 + 8000 1.3909989 5.7527072 6.8452623 0.0050901754 6.9314891 45.607102 45.607102 45.607102 0.0033084213 0.0050773514 0.0068847534 +Loop time of 2.1421 on 1 procs for 1000 steps with 5600 atoms + +Pair time (%) = 0.243607 (11.3723) +Bond time (%) = 0.067399 (3.1464) +Neigh time (%) = 0.578037 (26.9846) +Comm time (%) = 0.0550971 (2.5721) +Outpt time (%) = 0.000721693 (0.0336909) +Other time (%) = 1.19724 (55.8909) + +Nlocal: 5600 ave 5600 max 5600 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1964 ave 1964 max 1964 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 11395 ave 11395 max 11395 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 11395 +Ave neighs/atom = 2.03482 +Ave special neighs/atom = 0.571429 +Neighbor list builds = 263 +Dangerous builds = 0 +unfix 1 + +fix 1 rods rigid/npt molecule temp 1.4 1.4 1.0 x 0.05 0.05 1.0 dilate all +800 rigid bodies with 4000 atoms +print "rigid/npt x" +rigid/npt x +run 1000 +WARNING: Inconsistent image flags (../domain.cpp:645) +Memory usage per processor = 6.39499 Mbytes +Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz + 8000 1.3909989 5.7527072 6.8452623 -0.013693646 6.6132941 45.607102 45.607102 45.607102 -0.043122633 -0.045235911 0.047277607 + 8100 1.3859992 5.7541236 6.8427517 0.025001526 7.2534745 44.228819 45.607102 45.607102 0.034466544 0.018726978 0.021811058 + 8200 1.3854121 5.741923 6.83009 0.00064570832 6.8403853 42.926629 45.607102 45.607102 0.0027453757 0.0012726672 -0.002080918 + 8300 1.4154816 5.7503811 6.8621661 0.0142623 7.0833894 41.760381 45.607102 45.607102 0.011045171 0.01999352 0.011748208 + 8400 1.3809342 5.7526615 6.8373114 0.010034961 6.9882285 40.489828 45.607102 45.607102 0.013514677 0.009127176 0.0074630301 + 8500 1.377763 5.7274882 6.8096473 0.010601881 6.9645838 39.345393 45.607102 45.607102 0.011511215 0.00061614599 0.019678283 + 8600 1.431011 5.716086 6.8400685 0.0082177641 6.9567982 38.242914 45.607102 45.607102 0.017556217 0.0072745279 -0.00017745274 + 8700 1.4088268 5.7023605 6.8089185 0.014325516 7.006943 37.216169 45.607102 45.607102 0.030284184 0.0090717286 0.0036206352 + 8800 1.4053586 5.7019319 6.8057658 0.004331614 6.8641135 36.265817 45.607102 45.607102 0.0075148755 0.012823387 -0.0073434199 + 8900 1.4159123 5.7005178 6.812641 0.013485111 6.9893826 35.286383 45.607102 45.607102 0.025461313 0.0051541371 0.0098398833 + 9000 1.4232531 5.6865082 6.8043973 0.014588857 6.9910378 34.44354 45.607102 45.607102 0.016849826 0.025113792 0.0018029545 +Loop time of 2.23572 on 1 procs for 1000 steps with 5600 atoms + +Pair time (%) = 0.329728 (14.7482) +Bond time (%) = 0.0679741 (3.04037) +Neigh time (%) = 0.547063 (24.4692) +Comm time (%) = 0.0531805 (2.37867) +Outpt time (%) = 0.000710964 (0.0318003) +Other time (%) = 1.23706 (55.3317) + +Nlocal: 5600 ave 5600 max 5600 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 2374 ave 2374 max 2374 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 14730 ave 14730 max 14730 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14730 +Ave neighs/atom = 2.63036 +Ave special neighs/atom = 0.571429 +Neighbor list builds = 190 +Dangerous builds = 0 +unfix 1 + +fix 1 rods rigid/nph molecule iso 0.05 0.05 1.0 dilate all +800 rigid bodies with 4000 atoms +print "rigid/nph iso" +rigid/nph iso +run 1000 +WARNING: Inconsistent image flags (../domain.cpp:645) +Memory usage per processor = 6.39499 Mbytes +Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz + 9000 1.4232531 5.6865082 6.8043973 -0.045897712 6.2172112 34.44354 45.607102 45.607102 -0.13827955 -0.060145768 0.060732183 + 9100 1.4046189 5.689947 6.7931999 0.025063166 7.0966586 33.816926 44.777394 44.777394 0.026506621 0.026941055 0.021741822 + 9200 1.4514944 5.6439353 6.7840064 0.010043669 6.8992028 33.212004 43.97641 43.97641 0.013456849 0.016567864 0.00010629292 + 9300 1.4577939 5.655083 6.800102 0.010672001 6.9162857 32.639692 43.218605 43.218605 0.026259683 -0.0039439335 0.0097002517 + 9400 1.4990612 5.6382783 6.8157106 0.0044191075 6.8615643 32.121265 42.53215 42.53215 -0.0025936629 0.022212724 -0.0063617388 + 9500 1.4578238 5.6474926 6.7925351 0.011187763 6.9033093 31.623599 41.873184 41.873184 0.026402116 0.012016515 -0.0048553414 + 9600 1.4618782 5.6455953 6.7938223 0.040647445 7.17882 31.159311 41.258416 41.258416 0.030007882 0.037188739 0.054745715 + 9700 1.472894 5.6140659 6.7709452 0.031213864 7.0543129 30.721834 40.679146 40.679146 0.030150709 0.023805303 0.03968558 + 9800 1.4853035 5.5879969 6.7546233 0.019089748 6.920651 30.285846 40.101849 40.101849 -0.001882924 0.030361407 0.02879076 + 9900 1.4922807 5.5739043 6.7460109 0.034454036 7.033471 29.869325 39.55033 39.55033 0.037756787 0.037488603 0.028116717 + 10000 1.4702912 5.5609742 6.7158092 0.02974948 6.9548436 29.496685 39.056912 39.056912 0.048495581 0.026126614 0.014626246 +Loop time of 2.46339 on 1 procs for 1000 steps with 5600 atoms + +Pair time (%) = 0.418965 (17.0077) +Bond time (%) = 0.0689692 (2.79977) +Neigh time (%) = 0.69069 (28.0382) +Comm time (%) = 0.0612285 (2.48554) +Outpt time (%) = 0.00073576 (0.0298677) +Other time (%) = 1.2228 (49.639) + +Nlocal: 5600 ave 5600 max 5600 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 2884 ave 2884 max 2884 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 21437 ave 21437 max 21437 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 21437 +Ave neighs/atom = 3.82804 +Ave special neighs/atom = 0.571429 +Neighbor list builds = 190 +Dangerous builds = 0 +unfix 1 + +fix 1 rods rigid/nph molecule x 0.05 0.05 1.0 y 0.05 0.05 1.0 couple xy dilate all +800 rigid bodies with 4000 atoms +print "rigid/nph xy couple" +rigid/nph xy couple +run 1000 +WARNING: Inconsistent image flags (../domain.cpp:645) +Memory usage per processor = 6.39881 Mbytes +Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz + 10000 1.4702912 5.5609742 6.7158092 0.072285735 7.2966186 29.496685 39.056912 39.056912 0.0517015 0.12420995 0.040945755 + 10100 1.4573097 5.5587677 6.7034064 0.044500854 7.0509833 29.081982 38.507799 39.056912 0.044350384 0.023335488 0.06581669 + 10200 1.4979402 5.529745 6.7062968 0.020491404 6.8628393 28.761597 38.083573 39.056912 0.027897265 0.011514546 0.0220624 + 10300 1.5172843 5.5187731 6.7105187 0.02641776 6.9082543 28.469328 37.696576 39.056912 0.036912371 0.030960772 0.011380138 + 10400 1.4760818 5.5254938 6.684877 0.0091876447 6.7521031 28.14814 37.271288 39.056912 0.015300105 0.02827069 -0.016007861 + 10500 1.5146302 5.5026001 6.692261 0.021789385 6.8479527 27.815895 36.831359 39.056912 0.015592969 0.032547229 0.017227956 + 10600 1.4679788 5.4885912 6.64161 0.011753224 6.7237238 27.505044 36.419757 39.056912 0.010721153 0.010926592 0.013611926 + 10700 1.4667245 5.4720863 6.6241198 0.0043905713 6.6539747 27.135001 35.929779 39.056912 -0.03606819 0.013643937 0.035595967 + 10800 1.4647544 5.4559859 6.606472 0.036718423 6.8501768 26.80851 35.497468 39.056912 0.044497798 0.031324763 0.034332708 + 10900 1.4580432 5.4564769 6.6016918 0.065478135 7.0263115 26.499317 35.088061 39.056912 0.08229008 0.052793688 0.061350637 + 11000 1.4700915 5.4471801 6.6018582 -0.016382922 6.4976429 26.245381 34.751822 39.056912 -0.0093025128 -0.034580288 -0.005265964 +Loop time of 2.65811 on 1 procs for 1000 steps with 5600 atoms + +Pair time (%) = 0.524128 (19.7181) +Bond time (%) = 0.068589 (2.58037) +Neigh time (%) = 0.759783 (28.5836) +Comm time (%) = 0.0634546 (2.38721) +Outpt time (%) = 0.000737429 (0.0277426) +Other time (%) = 1.24142 (46.7031) + +Nlocal: 5600 ave 5600 max 5600 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 3289 ave 3289 max 3289 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 27077 ave 27077 max 27077 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 27077 +Ave neighs/atom = 4.83518 +Ave special neighs/atom = 0.571429 +Neighbor list builds = 170 +Dangerous builds = 0 + diff --git a/examples/rigid/log.rigid.tnr.1Feb14.linux.4 b/examples/rigid/log.rigid.tnr.1Feb14.linux.4 new file mode 100644 index 000000000..06233cd22 --- /dev/null +++ b/examples/rigid/log.rigid.tnr.1Feb14.linux.4 @@ -0,0 +1,401 @@ +LAMMPS (1 Feb 2014) +# Tethered nanorods + +atom_style molecular + +read_data data.rigid.tnr + orthogonal box = (-31.122 -31.122 -31.122) to (31.122 31.122 31.122) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 5600 atoms + scanning bonds ... + 1 = max bonds/atom + reading bonds ... + 1600 bonds + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors + +# Specify bond parameters + +bond_style fene +bond_coeff 1 30.0 1.5 1.0 1.0 + +special_bonds fene + 2 = max # of 1-2 neighbors + 2 = max # of special neighbors + +# Specify initial velocities + +velocity all create 1.4 109345 + +# Specify rigid components + +group rods type 2 +4000 atoms in group rods +group tethers subtract all rods +1600 atoms in group tethers + +neigh_modify exclude molecule rods delay 0 every 1 + +# Specify the pair potentials + +pair_style lj/cut 2.5 +pair_modify shift yes +pair_coeff * * 1.0 1.0 1.122 +pair_coeff 2 2 1.0 1.0 2.5 + +# Specify output + +thermo 100 +thermo_style custom step temp pe etotal press enthalpy lx ly lz pxx pyy pzz +thermo_modify flush yes lost warn + +timestep 0.005 + +fix 1 rods rigid molecule +800 rigid bodies with 4000 atoms +fix 2 tethers nve +fix 3 all langevin 1.4 1.4 1.0 437624 + +run 5000 +Memory usage per processor = 4.9731 Mbytes +Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz + 0 1.3963219 5.9478449 7.0445809 0.048565317 9.13595 62.244 62.244 62.244 0.0091983659 0.11850113 0.017996458 + 100 1.3999025 5.9707695 7.0703179 0.027293074 8.24564 62.244 62.244 62.244 0.017246307 0.04732529 0.017307624 + 200 1.4245544 5.9878446 7.1067558 0.0072016369 7.41688 62.244 62.244 62.244 0.0071370801 0.0084066589 0.0060611719 + 300 1.4212057 5.9942604 7.1105414 0.0023296933 7.210865 62.244 62.244 62.244 -0.0059197015 0.0040269953 0.008881786 + 400 1.4030116 5.9953214 7.0973119 0.0055751834 7.3373961 62.244 62.244 62.244 -0.0026920847 0.013323321 0.0060943141 + 500 1.4201338 5.9984777 7.1139168 -0.0018229523 7.035415 62.244 62.244 62.244 -0.0082217102 -0.00047319975 0.0032260529 + 600 1.425173 5.9902537 7.1096508 0.013367744 7.6853062 62.244 62.244 62.244 0.012971415 0.016298595 0.010833222 + 700 1.4181225 5.9840752 7.0979345 0.0014999758 7.1625279 62.244 62.244 62.244 -0.0015835387 0.0045967753 0.0014866907 + 800 1.4084205 5.9778462 7.084085 0.0063728488 7.3585191 62.244 62.244 62.244 0.0036202744 0.005593586 0.0099046859 + 900 1.3958301 5.9891019 7.0854517 0.0028974454 7.2102244 62.244 62.244 62.244 0.0087724642 0.0014508428 -0.001530971 + 1000 1.3937374 5.9794855 7.0741916 0.0087158481 7.4495223 62.244 62.244 62.244 0.014424783 0.0034958881 0.0082268735 + 1100 1.3729162 5.9916252 7.0699773 0.0030451966 7.2011127 62.244 62.244 62.244 0.00084635444 -0.00064448421 0.0089337195 + 1200 1.4427374 5.9713589 7.1045519 0.0042680608 7.2883474 62.244 62.244 62.244 0.0030884628 0.0031576538 0.0065580658 + 1300 1.3971469 5.9728674 7.0702514 0.0022809251 7.168475 62.244 62.244 62.244 0.00060902513 -0.00020572386 0.006439474 + 1400 1.4194118 5.9672631 7.082135 0.012945844 7.6396221 62.244 62.244 62.244 0.0082418827 0.016256336 0.014339314 + 1500 1.3866472 5.9728382 7.0619753 0.0010642438 7.1078049 62.244 62.244 62.244 0.0020316123 0.0020439035 -0.00088278432 + 1600 1.4184955 5.9539591 7.0681113 0.0077605409 7.4023036 62.244 62.244 62.244 0.0033721722 0.0057827512 0.014126699 + 1700 1.3612202 5.9676733 7.0368389 0.0001686213 7.0441002 62.244 62.244 62.244 0.0052525345 0.0007705269 -0.0055171975 + 1800 1.3641041 5.9521837 7.0236144 0.0057884587 7.2728829 62.244 62.244 62.244 0.0038061044 0.0044032908 0.009155981 + 1900 1.3594477 5.9646024 7.0323757 0.0044261926 7.2229809 62.244 62.244 62.244 0.0019417448 0.006871542 0.004465291 + 2000 1.3776971 5.9431816 7.0252888 -0.0012460593 6.9716298 62.244 62.244 62.244 -0.0010913822 0.00098119436 -0.0036279901 + 2100 1.3986245 5.9509735 7.0495181 0.007520633 7.3733792 62.244 62.244 62.244 0.008359824 0.0075919773 0.0066100978 + 2200 1.4033594 5.9548158 7.0570794 0.0016804284 7.1294438 62.244 62.244 62.244 -0.001842641 0.0032876741 0.0035962521 + 2300 1.4048926 5.9444129 7.0478808 0.0062444034 7.3167836 62.244 62.244 62.244 0.004383569 0.0065720464 0.007777595 + 2400 1.4044043 5.9370822 7.0401666 0.0034562836 7.1890046 62.244 62.244 62.244 0.0068959298 0.0041111713 -0.0006382503 + 2500 1.4200762 5.9359254 7.0513193 0.002831965 7.1732722 62.244 62.244 62.244 -0.00030414197 0.0039571832 0.0048428539 + 2600 1.3876469 5.9249124 7.0148347 -0.0017777225 6.9382806 62.244 62.244 62.244 -0.00047616391 -0.0025484918 -0.0023085117 + 2700 1.4099941 5.916763 7.0242378 0.0070716263 7.3287634 62.244 62.244 62.244 0.012628756 0.0053812868 0.0032048357 + 2800 1.4444643 5.9283432 7.0628925 0.0019400021 7.1464349 62.244 62.244 62.244 0.0014895075 0.0046367395 -0.00030624082 + 2900 1.3902832 5.9152516 7.0072446 -0.0021662209 6.9139606 62.244 62.244 62.244 -0.0012374413 -0.00056403252 -0.0046971889 + 3000 1.3711706 5.922146 6.9991271 0.011101505 7.4771914 62.244 62.244 62.244 0.011063833 0.012093025 0.010147657 + 3100 1.3569137 5.9171753 6.9829583 -0.0028266776 6.8612331 62.244 62.244 62.244 -0.0069507251 0.0010084389 -0.0025377465 + 3200 1.4004275 5.905939 7.0058998 0.0054394662 7.2401396 62.244 62.244 62.244 0.010352182 0.0057594147 0.00020680221 + 3300 1.3641217 5.9145275 6.985972 -0.0027212879 6.8687852 62.244 62.244 62.244 -0.00065934268 -0.0057713101 -0.0017332109 + 3400 1.3868722 5.9059546 6.9952684 0.0092591224 7.3939941 62.244 62.244 62.244 0.010690868 0.010752519 0.00633398 + 3500 1.3939168 5.8992292 6.9940762 0.0074340081 7.314207 62.244 62.244 62.244 0.010137313 0.0044252684 0.007739443 + 3600 1.3982508 5.921946 7.0201971 0.0056794461 7.2647712 62.244 62.244 62.244 0.0023367067 0.0080592062 0.0066424255 + 3700 1.4019908 5.9059956 7.0071842 0.0065915632 7.2910368 62.244 62.244 62.244 0.0049554575 0.010826968 0.0039922641 + 3800 1.3960735 5.9020789 6.9986199 0.0027763383 7.1181774 62.244 62.244 62.244 -0.0015907441 0.0025861872 0.0073335719 + 3900 1.4352827 5.8986212 7.0259589 0.0034983551 7.1766087 62.244 62.244 62.244 0.0030418441 0.0027739 0.0046793211 + 4000 1.4121841 5.9079029 7.0170979 0.0050462456 7.2344045 62.244 62.244 62.244 0.004554319 0.0064113582 0.0041730596 + 4100 1.3989603 5.9082373 7.0070457 0.00042910949 7.0255244 62.244 62.244 62.244 0.0025742152 0.0025182507 -0.0038051374 + 4200 1.3998831 5.8998111 6.9993443 0.0042773229 7.1835387 62.244 62.244 62.244 0.0013730326 0.0064696933 0.0049892428 + 4300 1.4076053 5.904453 7.0100516 0.0066772664 7.2975948 62.244 62.244 62.244 0.0073577056 0.0048125374 0.0078615562 + 4400 1.4161358 5.9064223 7.0187211 -0.0011881346 6.9675565 62.244 62.244 62.244 -0.0019130158 -0.003763749 0.002112361 + 4500 1.4292267 5.8980407 7.0206217 0.0018482653 7.1002136 62.244 62.244 62.244 0.0041030608 0.0010365485 0.00040518656 + 4600 1.4160092 5.9019877 7.0141871 0.0050227685 7.2304827 62.244 62.244 62.244 0.0041611202 0.005764734 0.0051424512 + 4700 1.37861 5.8826208 6.9654451 0.0035124303 7.116701 62.244 62.244 62.244 0.0079436662 0.00069676038 0.0018968642 + 4800 1.3775582 5.8917844 6.9737825 0.00067406862 7.00281 62.244 62.244 62.244 0.0010058199 0.00035582238 0.00066056358 + 4900 1.4215964 5.8938211 7.0104089 -0.00048994747 6.9893103 62.244 62.244 62.244 -0.00067798345 0.0053757544 -0.0061676133 + 5000 1.4066006 5.8998845 7.0046939 0.0033843577 7.1504345 62.244 62.244 62.244 0.011284317 -0.0049851816 0.0038539381 +Loop time of 3.20721 on 4 procs for 5000 steps with 5600 atoms + +Pair time (%) = 0.116136 (3.62109) +Bond time (%) = 0.0531921 (1.65852) +Neigh time (%) = 0.438128 (13.6607) +Comm time (%) = 0.246661 (7.69083) +Outpt time (%) = 0.00308365 (0.0961474) +Other time (%) = 2.35001 (73.2727) + +Nlocal: 1400 ave 1889 max 911 min +Histogram: 1 1 0 0 0 0 0 0 1 1 +Nghost: 650.75 ave 723 max 584 min +Histogram: 1 1 0 0 0 0 0 1 0 1 +Neighs: 1275.5 ave 1907 max 726 min +Histogram: 2 0 0 0 0 0 0 0 1 1 + +Total # of neighbors = 5102 +Ave neighs/atom = 0.911071 +Ave special neighs/atom = 0.571429 +Neighbor list builds = 757 +Dangerous builds = 0 + +# Replace fix rigid and fix langevin with new ones + +unfix 1 +unfix 3 + +fix 3 tethers langevin 1.4 1.4 1.0 198450 + +# Test different integrators for rods + +fix 1 rods rigid/nve molecule +800 rigid bodies with 4000 atoms +print "rigid/nve" +rigid/nve +run 1000 +WARNING: Inconsistent image flags (../domain.cpp:645) +Memory usage per processor = 4.9921 Mbytes +Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz + 5000 1.4066006 5.8998845 7.0046939 0.032740437 8.4145959 62.244 62.244 62.244 0.045650084 0.034743967 0.017827261 + 5100 1.4217949 5.8923804 7.0091242 0.0086289093 7.380711 62.244 62.244 62.244 0.0055651416 0.01368451 0.0066370762 + 5200 1.4108746 5.9047641 7.0129305 0.0049647851 7.2267292 62.244 62.244 62.244 0.0046376956 0.0086302594 0.0016264003 + 5300 1.4067621 5.8876234 6.9925597 0.0027189828 7.1096473 62.244 62.244 62.244 0.0020158207 -0.00063477598 0.0067759036 + 5400 1.4293632 5.8838403 7.0065285 0.0092204598 7.4035893 62.244 62.244 62.244 0.0084019091 0.0099425199 0.0093169505 + 5500 1.4221951 5.8868259 7.003884 0.0078308214 7.3411028 62.244 62.244 62.244 0.0073406766 0.0097916953 0.0063600922 + 5600 1.4031432 5.8858207 6.9879145 0.001239457 7.0412893 62.244 62.244 62.244 0.0011109965 0.0023197155 0.00028765886 + 5700 1.4000575 5.883162 6.9828322 0.010499133 7.4349566 62.244 62.244 62.244 0.01198025 0.012641441 0.0068757094 + 5800 1.3722465 5.8848443 6.9626704 -0.00035914741 6.9472044 62.244 62.244 62.244 -0.0028690389 -0.00088916453 0.0026807612 + 5900 1.3734578 5.8841178 6.9628953 0.0065044666 7.2429973 62.244 62.244 62.244 0.0068963214 0.0094261457 0.0031909327 + 6000 1.3754553 5.8937449 6.9740914 0.0035762742 7.1280965 62.244 62.244 62.244 0.0028555765 0.0033314156 0.0045418303 +Loop time of 0.71103 on 4 procs for 1000 steps with 5600 atoms + +Pair time (%) = 0.0324474 (4.56343) +Bond time (%) = 0.0106753 (1.50138) +Neigh time (%) = 0.100071 (14.0741) +Comm time (%) = 0.0545349 (7.66984) +Outpt time (%) = 0.000602841 (0.0847842) +Other time (%) = 0.512699 (72.1065) + +Nlocal: 1400 ave 1881 max 915 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 668 ave 762 max 600 min +Histogram: 2 0 0 0 0 0 1 0 0 1 +Neighs: 1269 ave 1827 max 647 min +Histogram: 1 1 0 0 0 0 0 0 0 2 + +Total # of neighbors = 5076 +Ave neighs/atom = 0.906429 +Ave special neighs/atom = 0.571429 +Neighbor list builds = 154 +Dangerous builds = 0 +unfix 1 + +fix 1 rods rigid/nvt molecule temp 1.4 1.4 1.0 +800 rigid bodies with 4000 atoms +print "rigid/nvt" +rigid/nvt +run 1000 +WARNING: Inconsistent image flags (../domain.cpp:645) +Memory usage per processor = 4.9921 Mbytes +Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz + 6000 1.3754553 5.8937449 6.9740914 0.049674573 9.1132283 62.244 62.244 62.244 0.056393855 0.044956749 0.047673114 + 6100 1.3818996 5.8984681 6.9838762 0.00058645322 7.0091306 62.244 62.244 62.244 0.0029282001 -0.0010828799 -8.596054e-05 + 6200 1.4315931 5.8945239 7.0189637 0.0034484132 7.1674627 62.244 62.244 62.244 0.0058150828 0.00034494103 0.0041852159 + 6300 1.4553306 5.904541 7.0476252 0.0010038355 7.0908534 62.244 62.244 62.244 0.0018558228 -0.0024096116 0.0035652954 + 6400 1.4684339 5.8903917 7.0437678 0.0050340074 7.2605473 62.244 62.244 62.244 0.0081274355 0.0060258489 0.0009487377 + 6500 1.397466 5.8957046 6.9933393 0.0026494888 7.1074343 62.244 62.244 62.244 0.0025578255 0.0017879539 0.0036026871 + 6600 1.4017782 5.8966082 6.9976299 0.0059660342 7.2545454 62.244 62.244 62.244 0.0052881291 0.0059401179 0.0066698556 + 6700 1.4147355 5.8899121 7.001111 0.00034372887 7.015913 62.244 62.244 62.244 -0.00039811564 0.0042903128 -0.0028610106 + 6800 1.4026154 5.8846134 6.9862927 0.0058210004 7.2369625 62.244 62.244 62.244 0.0066928038 0.0053938331 0.0053763642 + 6900 1.4334896 5.8930688 7.0189981 0.00096971534 7.0607569 62.244 62.244 62.244 0.0014759985 0.005380295 -0.0039471475 + 7000 1.4183184 5.8899892 7.0040023 0.0065331422 7.2853391 62.244 62.244 62.244 0.0087688941 0.0045715326 0.0062589999 +Loop time of 0.724545 on 4 procs for 1000 steps with 5600 atoms + +Pair time (%) = 0.0333842 (4.60761) +Bond time (%) = 0.0107084 (1.47795) +Neigh time (%) = 0.0995998 (13.7465) +Comm time (%) = 0.0522026 (7.20488) +Outpt time (%) = 0.000613034 (0.0846095) +Other time (%) = 0.528037 (72.8784) + +Nlocal: 1400 ave 1835 max 890 min +Histogram: 1 1 0 0 0 0 0 0 0 2 +Nghost: 702.5 ave 810 max 574 min +Histogram: 1 0 0 0 1 0 0 1 0 1 +Neighs: 1381.5 ave 1991 max 716 min +Histogram: 1 1 0 0 0 0 0 0 0 2 + +Total # of neighbors = 5526 +Ave neighs/atom = 0.986786 +Ave special neighs/atom = 0.571429 +Neighbor list builds = 155 +Dangerous builds = 0 +unfix 1 + +compute myTemp all temp + +fix 1 rods rigid/npt molecule temp 1.4 1.4 1.0 iso 0.05 0.05 1.0 dilate all +800 rigid bodies with 4000 atoms +print "rigid/npt iso" +rigid/npt iso +fix_modify 1 temp myTemp + +run 1000 +WARNING: Inconsistent image flags (../domain.cpp:645) +Memory usage per processor = 4.9921 Mbytes +Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz + 7000 1.4183184 5.8899892 7.0040023 0.0050486391 7.2214119 62.244 62.244 62.244 0.043816651 -0.087155941 0.058485207 + 7100 1.4038983 5.8814774 6.9841642 0.009993125 7.3679901 59.915655 59.915655 59.915655 0.0070735055 0.010976068 0.011929801 + 7200 1.4312073 5.8606903 6.984827 0.0089330912 7.2912768 57.700805 57.700805 57.700805 0.01156272 0.0074893368 0.0077472167 + 7300 1.4407415 5.8415009 6.9731262 0.011035789 7.313692 55.700862 55.700862 55.700862 0.010519024 0.0067474464 0.015840899 + 7400 1.4196359 5.8415108 6.9565587 0.0025417019 7.0274842 53.862756 53.862756 53.862756 0.0043954525 0.004824396 -0.0015947429 + 7500 1.4156145 5.8327435 6.9446329 0.010433473 7.2089087 52.152148 52.152148 52.152148 0.01179134 0.0055857749 0.013923305 + 7600 1.4180615 5.8188658 6.9326772 0.015609218 7.2939723 50.608446 50.608446 50.608446 0.0028724549 0.022210059 0.02174514 + 7700 1.4259294 5.8098966 6.9298877 0.0030559519 6.9948575 49.194626 49.194626 49.194626 0.0046696448 0.00055793026 0.0039402805 + 7800 1.411295 5.7988715 6.9073681 0.0092006473 7.0879075 47.897612 47.897612 47.897612 0.017128448 0.0054472316 0.0050262622 + 7900 1.4108742 5.7752582 6.8834242 0.00087414641 6.8993415 46.718678 46.718678 46.718678 0.0044372502 -0.00052897293 -0.001285838 + 8000 1.3910325 5.7775053 6.8700867 0.019735394 7.2031692 45.551007 45.551007 45.551007 0.012397847 0.021690086 0.02511825 +Loop time of 1.04095 on 4 procs for 1000 steps with 5600 atoms + +Pair time (%) = 0.0613976 (5.89824) +Bond time (%) = 0.0165009 (1.58518) +Neigh time (%) = 0.201774 (19.3837) +Comm time (%) = 0.0760022 (7.30125) +Outpt time (%) = 0.000428915 (0.0412043) +Other time (%) = 0.684844 (65.7904) + +Nlocal: 1400 ave 1797 max 1000 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 1040 ave 1186 max 930 min +Histogram: 1 0 1 0 1 0 0 0 0 1 +Neighs: 2652 ave 3792 max 1522 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 10608 +Ave neighs/atom = 1.89429 +Ave special neighs/atom = 0.571429 +Neighbor list builds = 262 +Dangerous builds = 0 +unfix 1 + +fix 1 rods rigid/npt molecule temp 1.4 1.4 1.0 x 0.05 0.05 1.0 dilate all +800 rigid bodies with 4000 atoms +print "rigid/npt x" +rigid/npt x +run 1000 +WARNING: Inconsistent image flags (../domain.cpp:645) +Memory usage per processor = 4.99592 Mbytes +Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz + 8000 1.3910325 5.7775053 6.8700867 0.068684018 8.0292954 45.551007 45.551007 45.551007 0.0075744454 0.11785739 0.080620215 + 8100 1.4160395 5.7676429 6.8798661 0.0065100016 6.9864766 44.198871 45.551007 45.551007 0.011695272 0.0040404036 0.0037943293 + 8200 1.4429338 5.7597227 6.8930699 0.0044623039 6.9639774 42.886955 45.551007 45.551007 0.015037624 -0.0047943681 0.0031436559 + 8300 1.4413276 5.7513302 6.8834158 0.010009783 7.0380516 41.694377 45.551007 45.551007 0.014564125 0.012896809 0.0025684155 + 8400 1.4343217 5.7515313 6.8781141 0.0072223957 6.986466 40.489955 45.551007 45.551007 0.0091249482 0.0056233713 0.0069188677 + 8500 1.4136692 5.751692 6.8620534 0.0096235568 7.0024139 39.364181 45.551007 45.551007 0.011711119 0.013318118 0.0038414335 + 8600 1.3994641 5.7464082 6.8456122 0.025028488 7.2002905 38.246529 45.551007 45.551007 0.021265819 0.025439388 0.028380257 + 8700 1.4138866 5.7179769 6.8285091 0.014028521 7.021982 37.222055 45.551007 45.551007 0.019904996 0.022260772 -8.0204045e-05 + 8800 1.3697378 5.7168466 6.7927023 0.02231094 7.092514 36.267933 45.551007 45.551007 0.02769865 0.012576894 0.026657276 + 8900 1.402393 5.7128653 6.8143699 0.02837253 7.1862185 35.372046 45.551007 45.551007 0.02762235 0.040370216 0.017125023 + 9000 1.431654 5.6938727 6.8183602 0.016130352 7.0241345 34.430181 45.551007 45.551007 0.0088192249 0.0091663636 0.030405467 +Loop time of 1.08382 on 4 procs for 1000 steps with 5600 atoms + +Pair time (%) = 0.0826703 (7.62768) +Bond time (%) = 0.0164793 (1.52048) +Neigh time (%) = 0.202493 (18.6832) +Comm time (%) = 0.0888866 (8.20123) +Outpt time (%) = 0.000417709 (0.0385405) +Other time (%) = 0.692874 (63.9288) + +Nlocal: 1400 ave 1816 max 1003 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 1106.75 ave 1237 max 962 min +Histogram: 1 0 0 0 0 2 0 0 0 1 +Neighs: 3609 ave 5743 max 1869 min +Histogram: 2 0 0 0 0 0 0 1 0 1 + +Total # of neighbors = 14436 +Ave neighs/atom = 2.57786 +Ave special neighs/atom = 0.571429 +Neighbor list builds = 192 +Dangerous builds = 0 +unfix 1 + +fix 1 rods rigid/nph molecule iso 0.05 0.05 1.0 dilate all +800 rigid bodies with 4000 atoms +print "rigid/nph iso" +rigid/nph iso +run 1000 +WARNING: Inconsistent image flags (../domain.cpp:645) +Memory usage per processor = 4.99592 Mbytes +Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz + 9000 1.431654 5.6938727 6.8183602 0.01143345 6.9642163 34.430181 45.551007 45.551007 0.087625543 -0.18424224 0.13091705 + 9100 1.4696353 5.669441 6.8237607 0.02683122 7.1482512 33.82289 44.747564 44.747564 0.038188706 0.021753624 0.020551331 + 9200 1.4503489 5.6757074 6.8148788 0.021148084 7.0572895 33.223889 43.955088 43.955088 0.028893061 0.023573367 0.010977824 + 9300 1.4890502 5.6551355 6.8247047 0.032005229 7.1730611 32.655613 43.20326 43.20326 0.027960938 0.047252183 0.020802567 + 9400 1.4974788 5.6550122 6.8312016 0.022789713 7.0672131 32.118481 42.492636 42.492636 0.014186376 0.02731245 0.026870315 + 9500 1.4861129 5.6301004 6.7973625 0.056540979 7.3532565 31.566986 41.763011 41.763011 0.070975879 0.039997167 0.058649893 + 9600 1.4882551 5.6046579 6.7736025 0.013643963 6.9021339 31.120487 41.172295 41.172295 0.0054708323 0.017134071 0.018326985 + 9700 1.4721961 5.5861689 6.7425 0.046847392 7.1653218 30.679447 40.5888 40.5888 0.033912637 0.065035347 0.041594191 + 9800 1.4827559 5.5716195 6.7362449 0.032095321 7.0144242 30.268062 40.044538 40.044538 0.048655332 0.025995432 0.021635198 + 9900 1.476568 5.5566339 6.716399 0.037796165 7.0309954 29.862457 39.507925 39.507925 0.034991254 0.044450492 0.033946749 + 10000 1.4606684 5.5590139 6.7062906 0.011771017 6.8005705 29.482105 39.00472 39.00472 -0.0066083806 0.012698228 0.029223204 +Loop time of 1.14607 on 4 procs for 1000 steps with 5600 atoms + +Pair time (%) = 0.107624 (9.39068) +Bond time (%) = 0.0165663 (1.44549) +Neigh time (%) = 0.246527 (21.5107) +Comm time (%) = 0.0994916 (8.68113) +Outpt time (%) = 0.000405192 (0.035355) +Other time (%) = 0.675454 (58.9367) + +Nlocal: 1400 ave 1725 max 1072 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 1286.75 ave 1414 max 1166 min +Histogram: 1 0 0 1 0 0 1 0 0 1 +Neighs: 5461 ave 7932 max 3039 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 21844 +Ave neighs/atom = 3.90071 +Ave special neighs/atom = 0.571429 +Neighbor list builds = 190 +Dangerous builds = 0 +unfix 1 + +fix 1 rods rigid/nph molecule x 0.05 0.05 1.0 y 0.05 0.05 1.0 couple xy dilate all +800 rigid bodies with 4000 atoms +print "rigid/nph xy couple" +rigid/nph xy couple +run 1000 +WARNING: Inconsistent image flags (../domain.cpp:645) +Memory usage per processor = 4.99592 Mbytes +Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz + 10000 1.4606684 5.5590139 6.7062906 -0.054323908 6.2711839 29.482105 39.00472 39.00472 -0.13889514 0.022522203 -0.046598788 + 10100 1.4657219 5.5658034 6.7170494 0.046191264 7.078621 29.145622 38.559555 39.00472 0.041993444 0.057731099 0.038849248 + 10200 1.5086998 5.5537733 6.7387762 0.037571227 7.0249318 28.749452 38.035423 39.00472 0.059943553 0.01714367 0.035626459 + 10300 1.4942525 5.5348006 6.7084559 0.035441685 6.9720943 28.412097 37.589104 39.00472 0.058842839 0.029199467 0.01828275 + 10400 1.4835714 5.5161809 6.6814467 0.011614772 6.7654283 28.011918 37.059668 39.00472 0.0020323206 0.044104517 -0.011292523 + 10500 1.4822309 5.5103173 6.6745303 0.057714827 7.0812115 27.652821 36.584584 39.00472 0.080057627 0.041550212 0.051536644 + 10600 1.4815153 5.4966675 6.6603185 0.033053113 6.8888568 27.392359 36.239994 39.00472 0.042895505 0.034396997 0.021866837 + 10700 1.4777966 5.4994576 6.6601877 0.011268502 6.7364448 27.099624 35.852707 39.00472 0.019713922 -0.0036266081 0.017718191 + 10800 1.4876859 5.4727622 6.6412597 0.036949917 6.8864907 26.83719 35.505507 39.00472 0.040563603 0.044972283 0.025313864 + 10900 1.4960872 5.4500779 6.6251742 0.0012247499 6.6331413 26.569303 35.151093 39.00472 0.0023049747 0.01451802 -0.013148745 + 11000 1.4608347 5.4589178 6.6063252 -0.00321258 6.5857748 26.347448 34.857581 39.00472 0.0066852906 -0.0045030316 -0.011819999 +Loop time of 1.19108 on 4 procs for 1000 steps with 5600 atoms + +Pair time (%) = 0.133478 (11.2065) +Bond time (%) = 0.0166689 (1.39948) +Neigh time (%) = 0.258172 (21.6755) +Comm time (%) = 0.104376 (8.76311) +Outpt time (%) = 0.000403106 (0.0338438) +Other time (%) = 0.677981 (56.9216) + +Nlocal: 1400 ave 1661 max 1127 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 1414.25 ave 1494 max 1312 min +Histogram: 1 0 1 0 0 0 0 0 0 2 +Neighs: 6643.25 ave 9132 max 4197 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 26573 +Ave neighs/atom = 4.74518 +Ave special neighs/atom = 0.571429 +Neighbor list builds = 169 +Dangerous builds = 0 + diff --git a/examples/shear/log.shear.1Feb14.linux.1 b/examples/shear/log.shear.1Feb14.linux.1 new file mode 100644 index 000000000..09ad732d7 --- /dev/null +++ b/examples/shear/log.shear.1Feb14.linux.1 @@ -0,0 +1,168 @@ +LAMMPS (1 Feb 2014) +# 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:439) + +timestep 0.001 +run 100 +Memory usage per processor = 2.37453 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 0.242724 on 1 procs for 100 steps with 1912 atoms + +Pair time (%) = 0.227235 (93.6186) +Neigh time (%) = 0.00858116 (3.53536) +Comm time (%) = 0.00186229 (0.767244) +Outpt time (%) = 5.88894e-05 (0.0242619) +Other time (%) = 0.00498676 (2.0545) + +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 2 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 2 pad 4 + +#dump 3 all movie 100 movie.mpg type type # axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0 +#dump_modify 3 pad 4 + +thermo 100 +thermo_modify temp new2d +WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:439) + +reset_timestep 0 +run 3000 +Memory usage per processor = 2.37644 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 7.49716 on 1 procs for 3000 steps with 1912 atoms + +Pair time (%) = 6.81268 (90.8701) +Neigh time (%) = 0.474639 (6.33091) +Comm time (%) = 0.0605421 (0.807533) +Outpt time (%) = 0.000495911 (0.00661464) +Other time (%) = 0.148806 (1.98483) + +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.1Feb14.linux.4 b/examples/shear/log.shear.1Feb14.linux.4 new file mode 100644 index 000000000..503b7c9fb --- /dev/null +++ b/examples/shear/log.shear.1Feb14.linux.4 @@ -0,0 +1,168 @@ +LAMMPS (1 Feb 2014) +# 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:439) + +timestep 0.001 +run 100 +Memory usage per processor = 2.27477 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 0.06813 on 4 procs for 100 steps with 1912 atoms + +Pair time (%) = 0.0606876 (89.0762) +Neigh time (%) = 0.00226843 (3.32957) +Comm time (%) = 0.00331974 (4.87265) +Outpt time (%) = 7.83205e-05 (0.114957) +Other time (%) = 0.00177592 (2.60666) + +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 2 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 2 pad 4 + +#dump 3 all movie 100 movie.mpg type type # axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0 +#dump_modify 3 pad 4 + +thermo 100 +thermo_modify temp new2d +WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:439) + +reset_timestep 0 +run 3000 +Memory usage per processor = 2.27477 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 2.11249 on 4 procs for 3000 steps with 1912 atoms + +Pair time (%) = 1.79807 (85.1163) +Neigh time (%) = 0.123332 (5.83823) +Comm time (%) = 0.135713 (6.4243) +Outpt time (%) = 0.000717998 (0.0339883) +Other time (%) = 0.0546538 (2.58718) + +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.1Feb14.linux.1 b/examples/shear/log.shear.void.1Feb14.linux.1 new file mode 100644 index 000000000..ebf90fffc --- /dev/null +++ b/examples/shear/log.shear.void.1Feb14.linux.1 @@ -0,0 +1,169 @@ +LAMMPS (1 Feb 2014) +# 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:439) + +timestep 0.001 +run 100 +Memory usage per processor = 2.35723 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 0.209278 on 1 procs for 100 steps with 1708 atoms + +Pair time (%) = 0.195591 (93.4599) +Neigh time (%) = 0.00736594 (3.51969) +Comm time (%) = 0.001688 (0.806585) +Outpt time (%) = 6.91414e-05 (0.0330381) +Other time (%) = 0.00456381 (2.18074) + +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 2 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 2 pad 4 + +#dump 3 all movie 100 movie.mpg type type # axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0 +#dump_modify 3 pad 4 + +thermo 100 +thermo_modify temp new2d +WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:439) + +reset_timestep 0 +run 3000 +Memory usage per processor = 2.35723 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 6.38739 on 1 procs for 3000 steps with 1708 atoms + +Pair time (%) = 5.8135 (91.0153) +Neigh time (%) = 0.385951 (6.04239) +Comm time (%) = 0.0530334 (0.830282) +Outpt time (%) = 0.00047183 (0.0073869) +Other time (%) = 0.134431 (2.10463) + +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.1Feb14.linux.4 b/examples/shear/log.shear.void.1Feb14.linux.4 new file mode 100644 index 000000000..226f642c5 --- /dev/null +++ b/examples/shear/log.shear.void.1Feb14.linux.4 @@ -0,0 +1,169 @@ +LAMMPS (1 Feb 2014) +# 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:439) + +timestep 0.001 +run 100 +Memory usage per processor = 2.26255 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 0.0608495 on 4 procs for 100 steps with 1708 atoms + +Pair time (%) = 0.0528613 (86.8723) +Neigh time (%) = 0.00192648 (3.16598) +Comm time (%) = 0.00410181 (6.74092) +Outpt time (%) = 0.000108302 (0.177983) +Other time (%) = 0.00185156 (3.04285) + +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 2 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 2 pad 4 + +#dump 3 all movie 100 movie.mpg type type # axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0 +#dump_modify 3 pad 4 + +thermo 100 +thermo_modify temp new2d +WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:439) + +reset_timestep 0 +run 3000 +Memory usage per processor = 2.26255 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 1.76354 on 4 procs for 3000 steps with 1708 atoms + +Pair time (%) = 1.51321 (85.8057) +Neigh time (%) = 0.0997625 (5.65696) +Comm time (%) = 0.100933 (5.72334) +Outpt time (%) = 0.000777066 (0.044063) +Other time (%) = 0.048848 (2.76989) + +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.1Feb14.linux.1 b/examples/srd/log.srd.mixture.1Feb14.linux.1 new file mode 100644 index 000000000..cf84b0696 --- /dev/null +++ b/examples/srd/log.srd.mixture.1Feb14.linux.1 @@ -0,0 +1,232 @@ +LAMMPS (1 Feb 2014) +# 2d SRD test: big + small particles + +units lj +atom_style sphere +atom_modify first big +dimension 2 + +# create big particles with sigma 1.0 + +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 2 box +Created orthogonal box = (0 0 -0.790569) to (15.8114 15.8114 0.790569) + 1 by 1 by 1 MPI processor grid +create_atoms 1 region box +Created 100 atoms +set type 1 mass 1.0 + 100 settings made for mass +set type 1 diameter 1.0 + 100 settings made for diameter + +group big type 1 +100 atoms in group big +velocity big create 1.44 87287 loop geom + +# equilibrate big particles + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 +pair_coeff 2 2 0.0 1.0 0.0 +pair_coeff 1 2 0.0 1.0 0.0 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 big nve +fix 2 all enforce2d + +run 1000 +Memory usage per processor = 2.74778 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1.44 -0.54272 0 0.88288 -0.041088 + 1000 1.8791467 -0.97185784 0 0.8884974 0.61487656 +Loop time of 0.0157461 on 1 procs for 1000 steps with 100 atoms + +Pair time (%) = 0.00811386 (51.5293) +Neigh time (%) = 0.00263572 (16.7388) +Comm time (%) = 0.00207138 (13.1549) +Outpt time (%) = 7.86781e-06 (0.0499667) +Other time (%) = 0.00291729 (18.527) + +Nlocal: 100 ave 100 max 100 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 88 ave 88 max 88 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 459 ave 459 max 459 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 459 +Ave neighs/atom = 4.59 +Neighbor list builds = 129 +Dangerous builds = 0 + +unfix 1 +unfix 2 + +# add small 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 2 region plane +Created 21316 atoms +set type 2 mass 0.01 + 21316 settings made for mass +set type 2 diameter 0.0 + 21316 settings made for diameter + +group small type 2 +21316 atoms in group small + +velocity small create 1.0 593849 loop geom + +# delete overlaps +# must set 1-2 cutoff to non-zero value + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 +pair_coeff 2 2 0.0 1.0 0.0 +pair_coeff 1 2 0.0 1.0 0.5 + +delete_atoms overlap 0.5 small big +Deleted 6700 atoms, new total = 14716 + +# SRD run + +reset_timestep 0 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +communicate multi group big vel yes +neigh_modify include big + +# no pairwise interactions with small particles + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 +pair_coeff 2 2 0.0 1.0 0.0 +pair_coeff 1 2 0.0 1.0 0.0 + +# use fix SRD to push small particles out from inside big ones + +timestep 0.001 + +fix 1 big nve +fix 2 small srd 20 big 1.0 0.25 49894 radius 0.88 search 0.2 collision slip +fix 3 all enforce2d + +# diagnostics + +compute tbig big temp +variable pebig equal pe*atoms/count(big) +variable ebig equal etotal*atoms/count(big) +thermo_style custom step temp f_2[7] etotal v_pebig v_ebig press f_2[1] f_2[2] f_2[3] f_2[4] f_2[5] f_2[6] f_2[8] f_2[9] f_2[10] + +thermo_modify temp tbig +WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:439) +thermo 100 + +#dump 1 all atom 250 dump.srd.mixture + +#dump 2 all image 250 image.*.jpg type type zoom 1.6 +#dump_modify 2 pad 4 adiam 1 1 adiam 2 0.2 + +#dump 3 all movie 250 movie.mpg type type zoom 1.6 +#dump_modify 3 pad 4 adiam 1 1 adiam 2 0.2 + +run 5000 +SRD info: + SRD/big particles = 14616 100 + big particle diameter max/min = 0.88 0.88 + 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 = 4.86648 + SRD viscosity = 0.463448 + big/SRD mass density ratio = 2.12808 +WARNING: Fix srd grid size > 1/4 of big particle diameter (../fix_srd.cpp:2875) + # of rescaled SRD velocities = 0 + ave/max small velocity = 13.2944 24.262 + ave/max big velocity = 1.69284 5.10989 +Memory usage per processor = 12.7948 Mbytes +Step Temp 2[7] TotEng pebig ebig Press 2[1] 2[2] 2[3] 2[4] 2[5] 2[6] 2[8] 2[9] 2[10] + 0 1.8791467 0 0.0060376284 -0.97185784 0.8884974 0.61487656 0 0 0 0 0 0 0 0 0 + 100 1.1596877 3969 0.00179671 -0.88368702 0.26440384 0.85824544 7578 83 83 0 14 12996 3000 1.0041859 0 + 200 1.2193121 3969 0.001834514 -0.93715195 0.26996708 0.70474789 7511 90 90 0 53 12996 3022 1.0188814 0 + 300 0.99964232 3969 -0.00024687038 -1.0259753 -0.036329445 0.17545201 7647 91 91 0 84 12996 3012 1.0119139 0 + 400 1.0499322 3969 0.00055095426 -0.95835442 0.081078429 0.36186511 7386 108 108 0 111 12996 2998 1.0216118 0 + 500 1.0774128 3969 0.00085873911 -0.94026661 0.12637205 0.44079381 7472 85 85 0 138 12996 2996 1.0224021 0 + 600 1.0713454 3969 0.00045284139 -0.99399184 0.066640139 0.10369128 7656 83 83 0 159 12996 3007 1.030888 0 + 700 0.98148416 3969 0.00027332701 -0.93144651 0.040222802 0.40064794 7616 68 68 0 194 12996 2999 1.0156811 0 + 800 1.038835 3969 0.00026382768 -0.98962177 0.038824881 0.26546656 7518 100 100 0 217 12996 3018 1.0169426 0 + 900 1.0976069 3969 0.0005211042 -1.0099451 0.076685694 0.28307539 7658 91 91 0 243 12996 3028 1.037322 0 + 1000 1.0541417 3969 0.00060061674 -0.95521356 0.088386759 0.61226289 7577 78 78 0 285 12996 2996 1.019357 0 + 1100 1.0332458 3969 0.00050159758 -0.94909829 0.073815099 0.6685224 7581 79 79 0 317 12996 3000 1.0327932 0 + 1200 0.89438281 3969 -0.00096584613 -1.0275729 -0.14213392 0.37403554 7576 96 96 0 346 12996 2999 1.0185657 0 + 1300 1.0211539 3969 2.286332e-05 -1.0075778 0.0033645662 0.56342549 7660 94 94 0 385 12996 2994 1.019908 0 + 1400 0.99883891 3969 0.00024046091 -0.9534643 0.035386228 0.5689857 7634 82 82 0 416 12996 3022 1.0247654 0 + 1500 0.93938218 3969 -0.00014395945 -0.95117343 -0.021185072 0.53463026 7632 87 87 0 441 12996 3012 1.0411548 0 + 1600 1.2197277 3969 0.0011523527 -1.0379502 0.16958023 0.3478121 7659 82 82 0 466 12996 3011 1.0361286 0 + 1700 0.96932134 3969 -0.00064508306 -1.0545586 -0.094930423 0.29578009 7332 92 92 0 506 12996 2993 1.0361228 0 + 1800 1.0534784 3969 -4.2619236e-05 -1.0492155 -0.0062718467 0.42534773 7647 94 94 0 533 12996 3030 1.0252953 0 + 1900 1.1715618 3969 0.00031188504 -1.1139492 0.045897003 0.23182966 7624 78 78 0 557 12996 2987 1.0274073 0 + 2000 0.9840555 3969 -0.00078568321 -1.0898361 -0.11562114 0.24175316 7571 77 77 0 582 12996 3016 1.0207729 0 + 2100 0.91303589 3969 -0.001459571 -1.118696 -0.21479047 0.27799152 7668 84 84 0 599 12996 3022 1.024854 0 + 2200 0.97316562 3969 -0.00087469617 -1.0921543 -0.12872029 0.40701899 7422 96 96 0 634 12996 3003 1.030247 0 + 2300 1.1071289 3969 0.00055485995 -1.0144044 0.08165319 0.70028696 7242 86 86 0 659 12996 3013 1.0181269 0 + 2400 0.95313231 3969 -0.00066790967 -1.0418906 -0.098289587 0.56977108 7370 88 88 0 693 12996 3037 1.0174525 0 + 2500 1.0789299 3969 -0.00067288654 -1.1671626 -0.099021984 0.1320041 7485 84 84 0 723 12996 3011 1.0310304 0 + 2600 1.0013882 3969 -0.00086378434 -1.1184888 -0.1271145 0.31303314 7412 82 82 0 753 12996 2983 1.0183276 0 + 2700 0.99821888 3969 -0.00016681979 -1.0127859 -0.024549201 0.71198483 7543 93 93 0 788 12996 3025 1.0179264 0 + 2800 1.032743 3969 -0.00066018247 -1.119568 -0.097152452 0.34329585 7442 106 106 0 826 12996 2981 1.0218667 0 + 2900 1.158581 3969 0.00061952386 -1.055826 0.091169131 0.55199976 7462 85 85 0 853 12996 3022 1.0105531 0 + 3000 1.0890666 3969 -5.0289217e-05 -1.0855765 -0.0074005612 0.35916031 7412 77 77 0 886 12996 2994 1.0387853 0 + 3100 0.98273391 3969 -0.00062906795 -1.0654802 -0.09257364 0.32240559 7489 71 71 0 922 12996 3007 1.038908 0 + 3200 1.0182699 3969 -0.00092197839 -1.1437655 -0.13567834 0.060449966 7464 94 94 0 954 12996 3008 1.0137212 0 + 3300 0.92962276 3969 -0.0012252227 -1.1006303 -0.18030378 0.2692969 7449 98 98 0 985 12996 3011 1.0121446 0 + 3400 1.0270974 3969 -0.00078991522 -1.1330703 -0.11624392 0.28393475 7555 74 74 0 1013 12996 2981 1.0218996 0 + 3500 0.91276883 3969 -0.0012028955 -1.0806592 -0.1770181 0.48380351 7422 100 100 0 1045 12996 3019 1.0270228 0 + 3600 1.1604674 3969 0.00041287296 -1.0881043 0.060758384 0.4937285 7451 78 78 0 1084 12996 3001 1.021449 0 + 3700 0.92829756 3969 -0.0012843951 -1.1080262 -0.18901158 0.28403593 7502 80 80 0 1106 12996 3011 1.0140255 0 + 3800 0.99862294 3969 -0.00028587151 -1.0307056 -0.042068851 0.57880501 7353 84 84 0 1136 12996 3011 1.0238774 0 + 3900 1.0748889 3969 -0.00039644261 -1.1224805 -0.058340495 0.3117021 7199 95 95 0 1169 12996 2997 1.0141241 0 + 4000 1.1443251 3969 0.00073233367 -1.0251116 0.10777022 0.72975938 7478 90 90 0 1203 12996 3000 1.016123 0 + 4100 1.0573661 3969 -8.8349019e-05 -1.0597939 -0.013001442 0.62403315 7528 77 77 0 1235 12996 2993 1.0207081 0 + 4200 0.93387975 3969 -0.0012090318 -1.1024621 -0.17792112 0.50858912 7397 80 80 0 1285 12996 3007 1.0232781 0 + 4300 0.99747825 3969 -0.00050121316 -1.061262 -0.073758528 0.63526459 7355 90 90 0 1313 12996 3015 1.0210677 0 + 4400 0.91351004 3969 -0.0013423585 -1.1019164 -0.19754147 0.44962963 7448 94 94 0 1344 12996 3009 1.0203146 0 + 4500 1.112129 3969 -9.3639925e-05 -1.1147878 -0.013780051 0.5084257 7570 77 77 0 1375 12996 2993 1.0224154 0 + 4600 1.0070341 3969 -0.00044065884 -1.0618111 -0.064847355 0.50331376 7503 74 74 0 1406 12996 3001 1.0099788 0 + 4700 1.1678442 3969 0.00045268406 -1.0895488 0.066616986 0.46676039 7514 81 81 0 1436 12996 2983 1.0099861 0 + 4800 1.1647145 3969 0.00063121154 -1.0601783 0.092889091 0.52493522 7437 89 89 0 1467 12996 3016 1.0214313 0 + 4900 1.1545752 3969 -0.00015064108 -1.1651978 -0.022168341 0.098732178 7561 85 85 0 1490 12996 2999 1.0108506 0 + 5000 1.2758575 3969 0.0016719011 -1.017062 0.24603697 0.63374434 7283 77 77 0 1521 12996 2989 1.0136454 0 +Loop time of 2.94861 on 1 procs for 5000 steps with 14716 atoms + +Pair time (%) = 0.0425909 (1.44444) +Neigh time (%) = 0.207188 (7.02665) +Comm time (%) = 0.0410075 (1.39074) +Outpt time (%) = 0.00202203 (0.0685757) +Other time (%) = 2.6558 (90.0696) + +Nlocal: 14716 ave 14716 max 14716 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 80 ave 80 max 80 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 490 ave 490 max 490 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 490 +Ave neighs/atom = 0.0332971 +Neighbor list builds = 250 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + diff --git a/examples/srd/log.srd.mixture.1Feb14.linux.4 b/examples/srd/log.srd.mixture.1Feb14.linux.4 new file mode 100644 index 000000000..1ee08dc1e --- /dev/null +++ b/examples/srd/log.srd.mixture.1Feb14.linux.4 @@ -0,0 +1,232 @@ +LAMMPS (1 Feb 2014) +# 2d SRD test: big + small particles + +units lj +atom_style sphere +atom_modify first big +dimension 2 + +# create big particles with sigma 1.0 + +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 2 box +Created orthogonal box = (0 0 -0.790569) to (15.8114 15.8114 0.790569) + 2 by 2 by 1 MPI processor grid +create_atoms 1 region box +Created 100 atoms +set type 1 mass 1.0 + 100 settings made for mass +set type 1 diameter 1.0 + 100 settings made for diameter + +group big type 1 +100 atoms in group big +velocity big create 1.44 87287 loop geom + +# equilibrate big particles + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 +pair_coeff 2 2 0.0 1.0 0.0 +pair_coeff 1 2 0.0 1.0 0.0 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 big nve +fix 2 all enforce2d + +run 1000 +Memory usage per processor = 2.74724 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1.44 -0.54272 0 0.88288 -0.041088 + 1000 1.8791467 -0.97185784 0 0.8884974 0.61487657 +Loop time of 0.0147891 on 4 procs for 1000 steps with 100 atoms + +Pair time (%) = 0.00214434 (14.4994) +Neigh time (%) = 0.000745177 (5.03869) +Comm time (%) = 0.00851029 (57.5443) +Outpt time (%) = 2.07424e-05 (0.140255) +Other time (%) = 0.00336856 (22.7773) + +Nlocal: 25 ave 26 max 23 min +Histogram: 1 0 0 0 0 0 1 0 0 2 +Nghost: 47 ave 48 max 46 min +Histogram: 1 0 0 0 0 2 0 0 0 1 +Neighs: 114.75 ave 124 max 100 min +Histogram: 1 0 0 0 0 1 0 0 0 2 + +Total # of neighbors = 459 +Ave neighs/atom = 4.59 +Neighbor list builds = 129 +Dangerous builds = 0 + +unfix 1 +unfix 2 + +# add small 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 2 region plane +Created 21316 atoms +set type 2 mass 0.01 + 21316 settings made for mass +set type 2 diameter 0.0 + 21316 settings made for diameter + +group small type 2 +21316 atoms in group small + +velocity small create 1.0 593849 loop geom + +# delete overlaps +# must set 1-2 cutoff to non-zero value + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 +pair_coeff 2 2 0.0 1.0 0.0 +pair_coeff 1 2 0.0 1.0 0.5 + +delete_atoms overlap 0.5 small big +Deleted 6700 atoms, new total = 14716 + +# SRD run + +reset_timestep 0 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +communicate multi group big vel yes +neigh_modify include big + +# no pairwise interactions with small particles + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 +pair_coeff 2 2 0.0 1.0 0.0 +pair_coeff 1 2 0.0 1.0 0.0 + +# use fix SRD to push small particles out from inside big ones + +timestep 0.001 + +fix 1 big nve +fix 2 small srd 20 big 1.0 0.25 49894 radius 0.88 search 0.2 collision slip +fix 3 all enforce2d + +# diagnostics + +compute tbig big temp +variable pebig equal pe*atoms/count(big) +variable ebig equal etotal*atoms/count(big) +thermo_style custom step temp f_2[7] etotal v_pebig v_ebig press f_2[1] f_2[2] f_2[3] f_2[4] f_2[5] f_2[6] f_2[8] f_2[9] f_2[10] + +thermo_modify temp tbig +WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:439) +thermo 100 + +#dump 1 all atom 250 dump.srd.mixture + +#dump 2 all image 250 image.*.jpg type type zoom 1.6 +#dump_modify 2 pad 4 adiam 1 1 adiam 2 0.2 + +#dump 3 all movie 250 movie.mpg type type zoom 1.6 +#dump_modify 3 pad 4 adiam 1 1 adiam 2 0.2 + +run 5000 +SRD info: + SRD/big particles = 14616 100 + big particle diameter max/min = 0.88 0.88 + 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 = 4.86648 + SRD viscosity = 0.463448 + big/SRD mass density ratio = 2.12808 +WARNING: Fix srd grid size > 1/4 of big particle diameter (../fix_srd.cpp:2875) + # of rescaled SRD velocities = 0 + ave/max small velocity = 13.2944 24.262 + ave/max big velocity = 1.69284 5.10989 +Memory usage per processor = 6.52001 Mbytes +Step Temp 2[7] TotEng pebig ebig Press 2[1] 2[2] 2[3] 2[4] 2[5] 2[6] 2[8] 2[9] 2[10] + 0 1.8791467 0 0.0060376284 -0.97185784 0.8884974 0.61487657 0 0 0 0 0 0 0 0 0 + 100 1.4044369 3969 0.0030633087 -0.93959598 0.45079651 0.78900114 7464 99 99 0 17 22500 3005 1.028131 0 + 200 1.1569395 3969 0.0010544039 -0.99020406 0.15516608 0.50132859 7393 82 82 0 43 22500 2996 1.014347 0 + 300 1.0082066 3969 1.5754289e-06 -0.99789266 0.00023184012 0.36859357 7443 90 90 0 82 22500 3003 1.0238037 0 + 400 1.1459472 3969 0.0010570023 -0.97893929 0.15554845 0.47616067 7327 81 81 0 104 22500 2993 1.0108719 0 + 500 1.0836955 3969 0.00072569678 -0.966065 0.10679354 0.49205907 7447 89 89 0 133 22500 2982 1.0221211 0 + 600 0.95868561 3969 -0.00031108604 -0.99487817 -0.045779421 0.3676888 7488 90 90 0 162 22500 2994 0.99760594 0 + 700 0.98121671 3969 -0.00022225428 -1.0041115 -0.03270694 0.3605398 7393 80 80 0 209 22500 2992 1.0032861 0 + 800 1.0870893 3969 0.00028589178 -1.0341466 0.042071834 0.3576364 7506 96 96 0 241 22500 3004 1.0173044 0 + 900 1.087553 3969 8.795578e-05 -1.0637339 0.012943573 0.28026879 7405 82 82 0 276 22500 2999 1.0082354 0 + 1000 1.0160539 3969 7.5618714e-05 -0.99476531 0.01112805 0.60009776 7334 88 88 0 312 22500 2998 1.020285 0 + 1100 0.94619807 3969 -0.00084794884 -1.0615202 -0.12478415 0.36153566 7565 89 89 0 338 22500 3009 1.0274592 0 + 1200 1.2187057 3969 0.00079088888 -1.0901314 0.11638721 0.34195358 7558 94 94 0 375 22500 2987 1.0120179 0 + 1300 1.0297116 3969 -6.2029069e-05 -1.0285427 -0.0091281978 0.44490154 7365 76 76 0 398 22500 2983 1.0132722 0 + 1400 1.0723726 3969 3.8902675e-05 -1.055924 0.0057249176 0.40617642 7524 90 90 0 439 22500 3009 1.0114417 0 + 1500 1.0661279 3969 -0.00010841884 -1.0714216 -0.015954917 0.49701435 7285 69 69 0 470 22500 2997 1.0209628 0 + 1600 1.2175256 3969 0.00087968156 -1.0758964 0.12945394 0.64512981 7286 89 89 0 510 22500 3007 1.0143888 0 + 1700 1.1985014 3969 0.0014648642 -0.970947 0.21556942 1.0479949 7228 85 85 0 537 22500 2983 1.0107134 0 + 1800 1.2075839 3969 0.00072247447 -1.0891887 0.10631934 0.57872746 7449 87 87 0 561 22500 2992 1.011785 0 + 1900 1.2255534 3969 0.00088656095 -1.0828315 0.13046631 0.65685308 7385 76 76 0 581 22500 3003 0.99158619 0 + 2000 1.291624 3969 0.0012489132 -1.0949177 0.18379006 0.54486534 7460 88 88 0 609 22500 2985 1.0084802 0 + 2100 1.1111637 3969 8.680692e-05 -1.0872776 0.012774506 0.54623825 7399 79 79 0 652 22500 2974 0.99115959 0 + 2200 1.1101509 3969 -0.00019790624 -1.1281733 -0.029123882 0.36938914 7394 80 80 0 687 22500 3009 1.0098928 0 + 2300 0.99008142 3969 -0.0010221939 -1.1306067 -0.15042605 0.49715741 7403 77 77 0 707 22500 2997 0.99398166 0 + 2400 1.1298599 3969 -0.00028442155 -1.1604168 -0.041855476 0.62622034 7213 99 99 0 739 22500 2981 1.0151717 0 + 2500 0.96755195 3969 -0.0013882655 -1.1621736 -0.20429715 0.53854953 7302 91 91 0 762 22500 2981 1.0095159 0 + 2600 0.92289325 3969 -0.0018295583 -1.1829021 -0.2692378 0.48117908 7387 114 114 0 796 22500 2984 0.99596772 0 + 2700 1.0556828 3969 -0.0010119543 -1.1940452 -0.14891919 0.38438637 7379 77 77 0 821 22500 2990 0.9995489 0 + 2800 0.96725457 3969 -0.0014988251 -1.1781491 -0.2205671 0.45335869 7311 77 77 0 850 22500 3000 1.0021877 0 + 2900 1.0133684 3969 -0.0012783239 -1.1913529 -0.18811815 0.47922787 7445 91 91 0 871 22500 3012 1.0157316 0 + 3000 0.97710883 3969 -0.0011590153 -1.1378984 -0.17056069 0.64470243 7454 90 90 0 907 22500 2982 0.99909177 0 + 3100 0.85234697 3969 -0.002077265 -1.1495138 -0.30569031 0.55071072 7386 95 95 0 935 22500 2963 1.0015568 0 + 3200 1.052911 3969 -0.00084248304 -1.1663617 -0.1239798 0.49920749 7410 84 84 0 962 22500 3023 1.0268965 0 + 3300 1.1427076 3969 0.00052348324 -1.0542447 0.077035793 0.97657677 7268 70 70 0 999 22500 2991 1.0309378 0 + 3400 1.1749571 3969 -0.00049301879 -1.2357602 -0.072552645 0.2551001 7443 77 77 0 1024 22500 2992 1.0153988 0 + 3500 0.99448585 3969 -0.0015705474 -1.2156628 -0.23112176 0.31069295 7502 97 97 0 1051 22500 2999 1.0325626 0 + 3600 1.0615674 3969 -0.00088670873 -1.1814398 -0.13048806 0.42774035 7386 70 70 0 1075 22500 3015 1.0004252 0 + 3700 0.92549328 3969 -0.0018599812 -1.1899532 -0.27371483 0.36471531 7459 81 81 0 1106 22500 3009 1.0256903 0 + 3800 0.85987993 3969 -0.0018189231 -1.1189538 -0.26767272 0.42802928 7232 75 75 0 1134 22500 2973 1.0167911 0 + 3900 0.92111833 3969 -0.0011824977 -1.0859235 -0.17401636 0.73992354 7351 80 80 0 1165 22500 3024 1.0274158 0 + 4000 0.91817371 3969 -0.0014469814 -1.1219298 -0.21293778 0.64725317 7478 86 86 0 1195 22500 3003 1.0213446 0 + 4100 1.0607641 3969 -0.00061451533 -1.1405885 -0.090432076 0.54575249 7474 87 87 0 1222 22500 3005 1.0432431 0 + 4200 1.1112883 3969 0.00012926229 -1.0811532 0.019022238 0.71771029 7527 67 67 0 1261 22500 2995 1.0263853 0 + 4300 1.3096702 3969 0.00060322354 -1.2078031 0.088770376 0.31006723 7617 88 88 0 1298 22500 2997 1.0462257 0 + 4400 1.2076765 3969 0.001009301 -1.047071 0.14852873 0.83105522 7355 97 97 0 1333 22500 2972 1.0438217 0 + 4500 0.94049473 3969 -0.0011505342 -1.1004024 -0.16931262 0.46258624 7403 78 78 0 1360 22500 3004 1.0378682 0 + 4600 0.8241741 3969 -0.0025714658 -1.1943493 -0.37841691 0.010193689 7604 99 99 0 1393 22500 3031 1.0288913 0 + 4700 0.98678642 3969 -0.0011664864 -1.1485787 -0.17166013 0.16963181 7691 94 94 0 1421 22500 3008 1.0074925 0 + 4800 0.97602307 3969 -0.0010910984 -1.1268289 -0.16056604 0.24433738 7547 85 85 0 1453 22500 2991 1.0124834 0 + 4900 1.0427787 3969 -0.00050976935 -1.1073686 -0.075017657 0.30774039 7563 85 85 0 1494 22500 2994 1.0235529 0 + 5000 1.3048873 3969 0.0015736036 -1.0602669 0.23157151 0.49881308 7529 104 104 0 1524 22500 2984 1.0094313 0 +Loop time of 0.868197 on 4 procs for 5000 steps with 14716 atoms + +Pair time (%) = 0.0116689 (1.34403) +Neigh time (%) = 0.0541446 (6.23644) +Comm time (%) = 0.0662674 (7.63276) +Outpt time (%) = 0.00228554 (0.263251) +Other time (%) = 0.733831 (84.5235) + +Nlocal: 3679 ave 4052 max 3370 min +Histogram: 1 0 0 1 1 0 0 0 0 1 +Nghost: 49 ave 53 max 42 min +Histogram: 1 0 0 0 0 0 0 1 1 1 +Neighs: 120.5 ave 162 max 85 min +Histogram: 1 0 0 1 0 1 0 0 0 1 + +Total # of neighbors = 482 +Ave neighs/atom = 0.0327535 +Neighbor list builds = 250 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + diff --git a/examples/srd/log.srd.pure.1Feb14.linux.1 b/examples/srd/log.srd.pure.1Feb14.linux.1 new file mode 100644 index 000000000..b5b17f0c0 --- /dev/null +++ b/examples/srd/log.srd.pure.1Feb14.linux.1 @@ -0,0 +1,148 @@ +LAMMPS (1 Feb 2014) +# 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 2 all image 250 image.*.jpg type type zoom 1.6 adiam 0.2 +#dump_modify 2 pad 4 + +#dump 3 all movie 250 movie.mpg type type zoom 1.6 adiam 0.2 +#dump_modify 3 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 = 4.83622 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 7.7539 on 1 procs for 5000 steps with 21316 atoms + +Pair time (%) = 0 (0) +Neigh time (%) = 5.22542 (67.3908) +Comm time (%) = 0.631161 (8.13992) +Outpt time (%) = 0.00308609 (0.0398005) +Other time (%) = 1.89424 (24.4295) + +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 + +Please see the log.cite file for references relevant to this simulation + diff --git a/examples/srd/log.srd.pure.1Feb14.linux.4 b/examples/srd/log.srd.pure.1Feb14.linux.4 new file mode 100644 index 000000000..4f5ca71ab --- /dev/null +++ b/examples/srd/log.srd.pure.1Feb14.linux.4 @@ -0,0 +1,148 @@ +LAMMPS (1 Feb 2014) +# 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 2 all image 250 image.*.jpg type type zoom 1.6 adiam 0.2 +#dump_modify 2 pad 4 + +#dump 3 all movie 250 movie.mpg type type zoom 1.6 adiam 0.2 +#dump_modify 3 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 = 1.5432 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 1.83036 on 4 procs for 5000 steps with 21316 atoms + +Pair time (%) = 0 (0) +Neigh time (%) = 0.983628 (53.7394) +Comm time (%) = 0.316691 (17.3021) +Outpt time (%) = 0.00219667 (0.120013) +Other time (%) = 0.527849 (28.8385) + +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 + +Please see the log.cite file for references relevant to this simulation + diff --git a/examples/tad/log.tad.0.1Feb14.linux.3 b/examples/tad/log.tad.0.1Feb14.linux.3 new file mode 100644 index 000000000..7618dbd4f --- /dev/null +++ b/examples/tad/log.tad.0.1Feb14.linux.3 @@ -0,0 +1,12325 @@ +LAMMPS (1 Feb 2014) +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 5.431 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 2.32164 on 1 procs for 1000 steps with 511 atoms + +Pair time (%) = 2.23572 (96.2993) +Neigh time (%) = 0.0390761 (1.68313) +Comm time (%) = 0.00963187 (0.414874) +Outpt time (%) = 0.000867128 (0.0373499) +Other time (%) = 0.0363419 (1.56536) + +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 2.835 + +#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] +# [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 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 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 neb_style fire neb_log log.neb +tad 2000 50 1800 2400 0.05 1.0 event min 1e-05 ${ftol} ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 neb_style fire neb_log log.neb +tad 2000 50 1800 2400 0.05 1.0 event min 1e-05 1e-05 ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 neb_style fire neb_log log.neb +tad 2000 50 1800 2400 0.05 1.0 event min 1e-05 1e-05 100 ${maxeval} neb 0.0 0.01 200 200 20 neb_style fire neb_log log.neb +tad 2000 50 1800 2400 0.05 1.0 event min 1e-05 1e-05 100 100 neb 0.0 0.01 200 200 20 neb_style fire neb_log log.neb +WARNING: Resetting reneighboring criteria during TAD (../tad.cpp:184) +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 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 0.0570319 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 (%) = 2.29011 (4015.5) +Neigh time (%) = 0.0404181 (70.8694) +Comm time (%) = 0.0100822 (17.6783) +Outpt time (%) = 0.00100708 (1.76582) +Other time (%) = -2.28459 (-4005.81) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1000 2402.628 -2022.9475 -2022.9475 15461.21 -15461.21 +Memory usage per processor = 4.12988 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 0.118441 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 4.81652 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 0.0539961 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 (%) = 0.166782 (308.878) +Neigh time (%) = 0.00272202 (5.04115) +Comm time (%) = 0.000890493 (1.64918) +Outpt time (%) = 0.000459909 (0.851746) +Other time (%) = -0.116858 (-216.42) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 4.12988 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 0.118037 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 4.81652 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 0.0454221 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 (%) = 0.324144 (713.626) +Neigh time (%) = 0.00610423 (13.4389) +Comm time (%) = 0.00174522 (3.84224) +Outpt time (%) = 0.000791788 (1.74318) +Other time (%) = -0.287363 (-632.651) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 4.12988 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 0.118753 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 4.81652 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 0.0433619 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 (%) = 0.480195 (1107.41) +Neigh time (%) = 0.00953317 (21.9851) +Comm time (%) = 0.00255561 (5.89367) +Outpt time (%) = 0.00112486 (2.59412) +Other time (%) = -0.450047 (-1037.89) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 4.62579 Mbytes +Step Temp PotEng pe Press press + 1150 0 -2213.2803 -2213.2803 -3389.767 3389.767 + 1160 0.011753813 -2213.281 -2213.281 -3389.6312 3389.6312 + 1170 0.12304252 -2213.2869 -2213.2869 -3388.0956 3388.0956 + 1180 0.33223718 -2213.3086 -2213.3086 -3384.2416 3384.2416 + 1190 0.65425525 -2213.3341 -2213.3341 -3379.3138 3379.3138 + 1200 0.042619161 -2213.3364 -2213.3364 -3383.0077 3383.0077 + 1210 0.0029644852 -2213.3367 -2213.3367 -3383.3915 3383.3915 + 1220 0.0062519493 -2213.3369 -2213.3369 -3383.3278 3383.3278 + 1230 0.006508873 -2213.3372 -2213.3372 -3383.2991 3383.2991 + 1240 0.0022483562 -2213.3372 -2213.3372 -3383.4582 3383.4582 + 1250 0.0011092462 -2213.3371 -2213.3371 -3383.4671 3383.4671 + 1260 2.2730289e-05 -2213.3373 -2213.3373 -3383.3863 3383.3863 + 1270 0.00017039247 -2213.3374 -2213.3374 -3383.4005 3383.4005 + 1280 7.4239992e-07 -2213.3374 -2213.3374 -3383.3842 3383.3842 + 1290 9.0734985e-06 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 1300 4.2897874e-06 -2213.3374 -2213.3374 -3383.3952 3383.3952 + 1310 2.9630256e-05 -2213.3374 -2213.3374 -3383.3941 3383.3941 + 1320 7.3005461e-08 -2213.3374 -2213.3374 -3383.3948 3383.3948 + 1330 4.0385361e-06 -2213.3374 -2213.3374 -3383.3947 3383.3947 + 1340 2.4572757e-05 -2213.3374 -2213.3374 -3383.3945 3383.3945 + 1350 6.7568134e-08 -2213.3374 -2213.3374 -3383.3946 3383.3946 +Loop time of 0.207191 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2213.28029768 -2213.33738883 -2213.33738883 + Force two-norm initial, final = 0.377272 0.000561512 + Force max component initial, final = 0.037084 3.63229e-05 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.17484 (84.386) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00161266 (0.778346) +Outpt time (%) = 0.00133467 (0.644172) +Other time (%) = 0.0294034 (14.1915) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.62579 Mbytes +Step Temp PotEng pe Press press + 1350 0 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 1360 2.6226543e-08 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 1365 1.0700739e-07 -2213.3374 -2213.3374 -3383.3946 3383.3946 +Loop time of 0.016247 on 1 procs for 15 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738883 -2213.33738884 -2213.33738884 + Force two-norm initial, final = 0.000561512 0.000555431 + Force max component initial, final = 3.63229e-05 3.58148e-05 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 15 15 + +Pair time (%) = 0.0139978 (86.156) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0001297 (0.798298) +Outpt time (%) = 6.60419e-05 (0.406486) +Other time (%) = 0.0020535 (12.6392) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.62579 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 0.118029 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.31244 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 0.0499721 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 (%) = 0.176542 (353.281) +Neigh time (%) = 0.0027318 (5.46666) +Comm time (%) = 0.00100565 (2.01242) +Outpt time (%) = 0.000395298 (0.791038) +Other time (%) = -0.130702 (-261.551) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 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 0.117202 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.31244 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 0.0500319 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 (%) = 0.339039 (677.645) +Neigh time (%) = 0.00478482 (9.56354) +Comm time (%) = 0.00185061 (3.69885) +Outpt time (%) = 0.000720263 (1.43961) +Other time (%) = -0.296362 (-592.347) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 4.62579 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 0.120166 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.31244 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 0.0591319 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 (%) = 0.511763 (865.46) +Neigh time (%) = 0.00830078 (14.0377) +Comm time (%) = 0.00282788 (4.78233) +Outpt time (%) = 0.0011034 (1.866) +Other time (%) = -0.464863 (-786.147) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 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 0.121557 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.31244 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 0.0575321 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 (%) = 0.684315 (1189.45) +Neigh time (%) = 0.0118139 (20.5344) +Comm time (%) = 0.00383329 (6.66288) +Outpt time (%) = 0.00143623 (2.4964) +Other time (%) = -0.643866 (-1119.14) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 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 0.120219 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.31244 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 0.045146 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 (%) = 0.843501 (1868.39) +Neigh time (%) = 0.01527 (33.8236) +Comm time (%) = 0.00471044 (10.4338) +Outpt time (%) = 0.00176954 (3.9196) +Other time (%) = -0.820105 (-1816.56) + +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: 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 = 4.62579 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 0.121606 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.31244 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 0.0633309 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 (%) = 1.02111 (1612.33) +Neigh time (%) = 0.0194538 (30.7177) +Comm time (%) = 0.00571895 (9.03026) +Outpt time (%) = 0.00209737 (3.31176) +Other time (%) = -0.985045 (-1555.39) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 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 0.122073 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.31244 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 0.0559292 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 (%) = 1.19339 (2133.75) +Neigh time (%) = 0.0223036 (39.8783) +Comm time (%) = 0.00663447 (11.8623) +Outpt time (%) = 0.00242853 (4.34215) +Other time (%) = -1.16882 (-2089.83) + +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: 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 = 4.62579 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 0.121581 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.31244 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 0.0424328 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 (%) = 1.35132 (3184.62) +Neigh time (%) = 0.0257266 (60.629) +Comm time (%) = 0.00748396 (17.6372) +Outpt time (%) = 0.00275826 (6.50031) +Other time (%) = -1.34486 (-3169.39) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 5.1217 Mbytes +Step Temp PotEng pe Press press + 1550 0 -2213.2803 -2213.2803 -3389.767 3389.767 + 1560 0.011225085 -2213.281 -2213.281 -3389.6356 3389.6356 + 1570 0.11088024 -2213.2864 -2213.2864 -3388.2518 3388.2518 + 1580 0.40351965 -2213.3093 -2213.3093 -3383.6926 3383.6926 + 1590 0.17049257 -2213.3345 -2213.3345 -3382.4277 3382.4277 + 1600 0.00024052555 -2213.3351 -2213.3351 -3383.6419 3383.6419 + 1610 0.0061014702 -2213.3355 -2213.3355 -3383.5156 3383.5156 + 1620 0.020044985 -2213.3366 -2213.3366 -3383.296 3383.296 + 1630 0.00022767171 -2213.3367 -2213.3367 -3383.4963 3383.4963 + 1640 0.0019212049 -2213.3369 -2213.3369 -3383.3948 3383.3948 + 1650 0.00022233214 -2213.3372 -2213.3372 -3383.3675 3383.3675 + 1660 0.00015606896 -2213.3372 -2213.3372 -3383.4207 3383.4207 + 1670 0.0012594108 -2213.3373 -2213.3373 -3383.4149 3383.4149 + 1680 0.00085178648 -2213.3374 -2213.3374 -3383.4023 3383.4023 +Loop time of 0.131218 on 1 procs for 130 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.28029768 -2213.33735983 -2213.33737319 + Force two-norm initial, final = 0.377272 0.00817605 + Force max component initial, final = 0.037084 0.000666828 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 130 130 + +Pair time (%) = 0.116199 (88.5542) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00118136 (0.900307) +Outpt time (%) = 0.000808954 (0.616497) +Other time (%) = 0.0130286 (9.92899) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.1217 Mbytes +Step Temp PotEng pe Press press + 1680 0 -2213.3374 -2213.3374 -3383.4081 3383.4081 + 1681 4.3584847e-08 -2213.3374 -2213.3374 -3383.4081 3383.4081 +Loop time of 0.0021472 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737319 -2213.33737319 -2213.33737319 + Force two-norm initial, final = 0.00817605 0.00817605 + Force max component initial, final = 0.000666828 0.000666828 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185323 (86.3091) +Neigh time (%) = 0 (0) +Comm time (%) = 1.7643e-05 (0.821674) +Outpt time (%) = 0 (0) +Other time (%) = 0.000276327 (12.8692) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.1217 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 0.120472 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.80835 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 0.047574 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 (%) = 0.163068 (342.766) +Neigh time (%) = 0.00408411 (8.58474) +Comm time (%) = 0.000888586 (1.8678) +Outpt time (%) = 0.000332117 (0.698106) +Other time (%) = -0.120798 (-253.917) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 5.1217 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 0.120112 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.80835 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 0.0483291 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 (%) = 0.324618 (671.682) +Neigh time (%) = 0.00816536 (16.8953) +Comm time (%) = 0.00180674 (3.7384) +Outpt time (%) = 0.00066781 (1.3818) +Other time (%) = -0.286929 (-593.697) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 5.1217 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 0.119516 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.80835 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 0.0733671 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 (%) = 0.510692 (696.078) +Neigh time (%) = 0.0116563 (15.8876) +Comm time (%) = 0.00290775 (3.96329) +Outpt time (%) = 0.000997543 (1.35966) +Other time (%) = -0.452887 (-617.288) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 5.1217 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 0.122304 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.80835 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 0.0490618 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 (%) = 0.675791 (1377.43) +Neigh time (%) = 0.0150752 (30.727) +Comm time (%) = 0.00383496 (7.8166) +Outpt time (%) = 0.00137639 (2.80542) +Other time (%) = -0.647016 (-1318.78) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 5.1217 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 0.120873 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.80835 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 0.0535469 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 (%) = 0.843852 (1575.91) +Neigh time (%) = 0.0185926 (34.7221) +Comm time (%) = 0.00474501 (8.8614) +Outpt time (%) = 0.00171041 (3.19424) +Other time (%) = -0.815353 (-1522.69) + +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 = 5.1217 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 0.120122 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.80835 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 0.060416 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 (%) = 1.01867 (1686.09) +Neigh time (%) = 0.0213628 (35.3595) +Comm time (%) = 0.00570941 (9.45016) +Outpt time (%) = 0.00204349 (3.38236) +Other time (%) = -0.98737 (-1634.29) + +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: 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 = 5.1217 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 0.120324 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.80835 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 0.0465879 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 (%) = 1.17947 (2531.72) +Neigh time (%) = 0.02476 (53.1468) +Comm time (%) = 0.00655675 (14.0739) +Outpt time (%) = 0.00237346 (5.09457) +Other time (%) = -1.16658 (-2504.03) + +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: 14256 ave 14256 max 14256 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 = 5.1217 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 0.120124 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.80835 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 0.0572221 on 1 procs for 25 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2025.89138161 -2210.30231606 -2210.32008703 + 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 (%) = 1.34973 (2358.75) +Neigh time (%) = 0.028903 (50.5102) +Comm time (%) = 0.00754857 (13.1917) +Outpt time (%) = 0.00270343 (4.72445) +Other time (%) = -1.33166 (-2327.18) + +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: 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 = 5.61761 Mbytes +Step Temp PotEng pe Press press + 1950 0 -2213.2803 -2213.2803 -3389.767 3389.767 + 1960 0.011654751 -2213.281 -2213.281 -3389.632 3389.632 + 1970 0.12716324 -2213.2869 -2213.2869 -3388.0686 3388.0686 + 1980 0.012767737 -2213.2941 -2213.2941 -3388.0209 3388.0209 + 1990 0.00033351225 -2213.302 -2213.302 -3387.3691 3387.3691 + 2000 0.071924562 -2213.3053 -2213.3053 -3386.4054 3386.4054 + 2010 0.0019341187 -2213.3196 -2213.3196 -3385.3741 3385.3741 + 2020 0.08065017 -2213.325 -2213.325 -3384.1445 3384.1445 + 2030 8.3144911e-05 -2213.3285 -2213.3285 -3384.3429 3384.3429 + 2040 0.015324006 -2213.3293 -2213.3293 -3384.1629 3384.1629 + 2050 0.072802427 -2213.3342 -2213.3342 -3383.1997 3383.1997 + 2060 0.00014424978 -2213.3371 -2213.3371 -3383.3067 3383.3067 + 2070 9.3608387e-05 -2213.3372 -2213.3372 -3383.4289 3383.4289 + 2080 7.2375298e-06 -2213.3373 -2213.3373 -3383.4044 3383.4044 + 2090 0.0001880095 -2213.3373 -2213.3373 -3383.4069 3383.4069 + 2100 0.00085004445 -2213.3373 -2213.3373 -3383.3885 3383.3885 + 2110 3.8329648e-06 -2213.3373 -2213.3373 -3383.4006 3383.4006 + 2120 0.00010525328 -2213.3374 -2213.3374 -3383.3965 3383.3965 + 2130 0.00041636474 -2213.3374 -2213.3374 -3383.3896 3383.3896 + 2134 6.4460006e-06 -2213.3374 -2213.3374 -3383.3961 3383.3961 +Loop time of 0.186847 on 1 procs for 184 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.28029768 -2213.33738387 -2213.33738402 + Force two-norm initial, final = 0.377272 0.00247928 + Force max component initial, final = 0.037084 0.000167935 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 184 184 + +Pair time (%) = 0.166816 (89.2793) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00172901 (0.925362) +Outpt time (%) = 0.00122881 (0.657655) +Other time (%) = 0.0170734 (9.13763) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.61761 Mbytes +Step Temp PotEng pe Press press + 2134 0 -2213.3374 -2213.3374 -3383.3961 3383.3961 + 2135 4.0077351e-09 -2213.3374 -2213.3374 -3383.3961 3383.3961 +Loop time of 0.00218892 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738402 -2213.33738402 -2213.33738402 + Force two-norm initial, final = 0.00247928 0.00247928 + Force max component initial, final = 0.000167935 0.000167935 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00193501 (88.4) +Neigh time (%) = 0 (0) +Comm time (%) = 1.54972e-05 (0.707984) +Outpt time (%) = 0 (0) +Other time (%) = 0.000238419 (10.8921) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.61761 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 0.124035 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.30426 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 0.0621419 on 1 procs for 23 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2022.12839513 -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 (%) = 0.182332 (293.412) +Neigh time (%) = 0.0027349 (4.40106) +Comm time (%) = 0.00102282 (1.64594) +Outpt time (%) = 0.000335932 (0.540588) +Other time (%) = -0.124283 (-199.999) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 5.61761 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 0.123366 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.30426 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 0.0520971 on 1 procs for 20 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2025.87495582 -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 (%) = 0.352005 (675.67) +Neigh time (%) = 0.0056119 (10.772) +Comm time (%) = 0.00203657 (3.90919) +Outpt time (%) = 0.000671148 (1.28826) +Other time (%) = -0.308227 (-591.64) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 5.61761 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 0.123195 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.30426 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 0.053688 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 (%) = 0.522332 (972.902) +Neigh time (%) = 0.00926661 (17.2601) +Comm time (%) = 0.00301218 (5.61052) +Outpt time (%) = 0.00100112 (1.8647) +Other time (%) = -0.481924 (-897.637) + +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: 14256 ave 14256 max 14256 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 = 5.61761 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 0.123061 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.30426 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 0.0576921 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 (%) = 0.697081 (1208.28) +Neigh time (%) = 0.0122397 (21.2156) +Comm time (%) = 0.00393391 (6.8188) +Outpt time (%) = 0.00140429 (2.43411) +Other time (%) = -0.656967 (-1138.75) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 5.61761 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 0.122464 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.30426 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 0.0542099 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 (%) = 0.867225 (1599.75) +Neigh time (%) = 0.0158129 (29.1697) +Comm time (%) = 0.00489664 (9.03273) +Outpt time (%) = 0.00178838 (3.29898) +Other time (%) = -0.835513 (-1541.25) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 5.61761 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 0.120939 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.30426 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 0.0608411 on 1 procs for 24 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2031.44077479 -2213.29969083 -2213.30965359 + Force two-norm initial, final = 68.1189 0.54441 + Force max component initial, final = 6.02231 0.0685962 + Final line search alpha, max atom move = 0.0411842 0.00282508 + Iterations, force evaluations = 24 53 + +Pair time (%) = 1.04248 (1713.45) +Neigh time (%) = 0.019284 (31.6957) +Comm time (%) = 0.00590277 (9.70194) +Outpt time (%) = 0.00211835 (3.48177) +Other time (%) = -1.00894 (-1658.33) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 5.61761 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 0.121195 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.30426 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 0.0467689 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 (%) = 1.20483 (2576.14) +Neigh time (%) = 0.0221701 (47.4034) +Comm time (%) = 0.00675845 (14.4507) +Outpt time (%) = 0.00245047 (5.23952) +Other time (%) = -1.18944 (-2543.24) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 5.61761 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 0.119543 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.30426 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 0.0565991 on 1 procs for 24 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2026.94246229 -2213.30179504 -2213.32344578 + Force two-norm initial, final = 70.9346 0.528632 + Force max component initial, final = 5.77336 0.0645645 + Final line search alpha, max atom move = 0.0836099 0.00539824 + Iterations, force evaluations = 24 49 + +Pair time (%) = 1.3753 (2429.89) +Neigh time (%) = 0.0249419 (44.0677) +Comm time (%) = 0.00770307 (13.6099) +Outpt time (%) = 0.00277948 (4.91082) +Other time (%) = -1.35412 (-2392.48) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 6.11352 Mbytes +Step Temp PotEng pe Press press + 2350 0 -2213.2803 -2213.2803 -3389.767 3389.767 + 2360 0.011258176 -2213.281 -2213.281 -3389.6354 3389.6354 + 2370 0.12120149 -2213.2865 -2213.2865 -3388.1637 3388.1637 + 2380 0.38292795 -2213.3094 -2213.3094 -3383.8214 3383.8214 + 2390 0.00025746149 -2213.3247 -2213.3247 -3384.5423 3384.5423 + 2400 0.031632852 -2213.3265 -2213.3265 -3384.2485 3384.2485 + 2410 0.11170186 -2213.3336 -2213.3336 -3382.9476 3382.9476 + 2420 0.0024446708 -2213.3343 -2213.3343 -3383.7436 3383.7436 + 2430 0.01731123 -2213.3353 -2213.3353 -3383.5272 3383.5272 + 2440 0.0031648813 -2213.3364 -2213.3364 -3383.48 3383.48 + 2450 0.0018420515 -2213.3365 -2213.3365 -3383.4393 3383.4393 + 2460 0.007361297 -2213.3369 -2213.3369 -3383.4329 3383.4329 + 2470 0.00014136844 -2213.3371 -2213.3371 -3383.4739 3383.4739 + 2480 0.00089641702 -2213.3372 -2213.3372 -3383.3753 3383.3753 + 2490 0.00032120119 -2213.3372 -2213.3372 -3383.3984 3383.3984 + 2500 0.0015812701 -2213.3373 -2213.3373 -3383.4113 3383.4113 + 2505 0.00022813831 -2213.3373 -2213.3373 -3383.4004 3383.4004 +Loop time of 0.1545 on 1 procs for 155 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.28029768 -2213.33732844 -2213.33733101 + Force two-norm initial, final = 0.377272 0.00827545 + Force max component initial, final = 0.037084 0.000648903 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 155 155 + +Pair time (%) = 0.137591 (89.0556) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00127792 (0.827135) +Outpt time (%) = 0.000998497 (0.646276) +Other time (%) = 0.0146327 (9.471) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 6.11352 Mbytes +Step Temp PotEng pe Press press + 2505 0 -2213.3373 -2213.3373 -3383.402 3383.402 + 2506 4.465108e-08 -2213.3373 -2213.3373 -3383.402 3383.402 +Loop time of 0.00214505 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33733101 -2213.33733101 -2213.33733101 + Force two-norm initial, final = 0.00827545 0.00827545 + Force max component initial, final = 0.000648903 0.000648903 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00187802 (87.5514) +Neigh time (%) = 0 (0) +Comm time (%) = 1.71661e-05 (0.800267) +Outpt time (%) = 0 (0) +Other time (%) = 0.000249863 (11.6483) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 6.11352 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 0.121479 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.80017 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 0.0463002 on 1 procs for 20 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2028.9123188 -2213.20523845 -2213.22137128 + 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 (%) = 0.163441 (353.004) +Neigh time (%) = 0.00349379 (7.54595) +Comm time (%) = 0.00085187 (1.83988) +Outpt time (%) = 0.000381231 (0.823391) +Other time (%) = -0.121868 (-263.213) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 6.11352 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 0.121124 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.80017 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 0.0534401 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 (%) = 0.331525 (620.367) +Neigh time (%) = 0.00705266 (13.1973) +Comm time (%) = 0.0018146 (3.39558) +Outpt time (%) = 0.000710487 (1.3295) +Other time (%) = -0.287662 (-538.289) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 6.11352 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 0.122926 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.80017 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 0.0563269 on 1 procs for 24 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2022.16465785 -2213.25972632 -2213.27515935 + Force two-norm initial, final = 70.4487 0.521155 + Force max component initial, final = 6.32576 0.0610667 + Final line search alpha, max atom move = 0.0535502 0.00327013 + Iterations, force evaluations = 24 46 + +Pair time (%) = 0.504399 (895.485) +Neigh time (%) = 0.0105507 (18.7313) +Comm time (%) = 0.0027287 (4.8444) +Outpt time (%) = 0.00104356 (1.85268) +Other time (%) = -0.462395 (-820.913) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 6.11352 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 0.123909 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.80017 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 0.0632029 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 (%) = 0.685738 (1084.98) +Neigh time (%) = 0.0133567 (21.133) +Comm time (%) = 0.0036819 (5.82552) +Outpt time (%) = 0.00138068 (2.18452) +Other time (%) = -0.640954 (-1014.12) + +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: 14256 ave 14256 max 14256 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 = 6.11352 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 0.123591 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.80017 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 0.0619729 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 (%) = 0.864785 (1395.43) +Neigh time (%) = 0.0167978 (27.1051) +Comm time (%) = 0.00467086 (7.53694) +Outpt time (%) = 0.00171924 (2.77418) +Other time (%) = -0.826 (-1332.84) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 6.11352 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 0.121567 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.80017 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 0.0567789 on 1 procs for 23 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2015.61862595 -2213.30411306 -2213.31710833 + 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 0.00345637 + Iterations, force evaluations = 23 47 + +Pair time (%) = 1.03603 (1824.67) +Neigh time (%) = 0.0209839 (36.9573) +Comm time (%) = 0.00562 (9.89805) +Outpt time (%) = 0.0020504 (3.6112) +Other time (%) = -1.0079 (-1775.14) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 6.11352 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 0.121184 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.80017 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 0.0536439 on 1 procs for 23 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2022.79560195 -2213.23469405 -2213.255742 + Force two-norm initial, final = 69.9402 0.489314 + Force max component initial, final = 7.23275 0.0613981 + Final line search alpha, max atom move = 0.110569 0.00678872 + Iterations, force evaluations = 23 47 + +Pair time (%) = 1.20522 (2246.69) +Neigh time (%) = 0.0237997 (44.366) +Comm time (%) = 0.0065155 (12.1458) +Outpt time (%) = 0.00238347 (4.44313) +Other time (%) = -1.18427 (-2207.65) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 6.11352 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 0.118187 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.80017 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 0.047591 on 1 procs for 24 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2028.63923407 -2213.27737528 -2213.2920533 + Force two-norm initial, final = 67.8626 0.537821 + Force max component initial, final = 5.9159 0.0716172 + Final line search alpha, max atom move = 0.0625 0.00447608 + Iterations, force evaluations = 24 39 + +Pair time (%) = 1.36418 (2866.47) +Neigh time (%) = 0.0278735 (58.5689) +Comm time (%) = 0.00738907 (15.5262) +Outpt time (%) = 0.00271058 (5.69558) +Other time (%) = -1.35457 (-2846.26) + +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: 14256 ave 14256 max 14256 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 = 6.11352 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 0.122947 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.80017 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 0.0516119 on 1 procs for 20 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2030.94467388 -2210.26025243 -2210.27913224 + Force two-norm initial, final = 66.6779 0.825084 + 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 (%) = 1.53313 (2970.49) +Neigh time (%) = 0.0306935 (59.4699) +Comm time (%) = 0.00822783 (15.9417) +Outpt time (%) = 0.00313354 (6.07134) +Other time (%) = -1.52357 (-2951.97) + +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: 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 = 6.60943 Mbytes +Step Temp PotEng pe Press press + 2800 0 -2213.2803 -2213.2803 -3389.767 3389.767 + 2810 0.011752955 -2213.281 -2213.281 -3389.6312 3389.6312 + 2820 0.12867384 -2213.287 -2213.287 -3388.0447 3388.0447 + 2830 0.012854471 -2213.2942 -2213.2942 -3388.0137 3388.0137 + 2840 0.1890294 -2213.3039 -2213.3039 -3385.8374 3385.8374 + 2850 0.023248512 -2213.3152 -2213.3152 -3385.6114 3385.6114 + 2860 0.0033638006 -2213.3222 -2213.3222 -3385.0562 3385.0562 + 2870 0.076301048 -2213.3271 -2213.3271 -3383.9559 3383.9559 + 2880 5.7913426e-05 -2213.3321 -2213.3321 -3383.9319 3383.9319 + 2890 0.0099233616 -2213.3327 -2213.3327 -3383.8458 3383.8458 + 2900 7.892685e-05 -2213.3354 -2213.3354 -3383.6298 3383.6298 + 2910 0.00095222479 -2213.3355 -2213.3355 -3383.5935 3383.5935 + 2920 0.011234532 -2213.3361 -2213.3361 -3383.4508 3383.4508 + 2930 1.8292775e-05 -2213.3374 -2213.3374 -3383.405 3383.405 + 2940 6.8471592e-05 -2213.3374 -2213.3374 -3383.3974 3383.3974 + 2950 4.8313723e-06 -2213.3374 -2213.3374 -3383.3958 3383.3958 + 2956 5.1380568e-05 -2213.3374 -2213.3374 -3383.3949 3383.3949 +Loop time of 0.158586 on 1 procs for 156 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.28029768 -2213.33737471 -2213.33737545 + Force two-norm initial, final = 0.377272 0.00399762 + Force max component initial, final = 0.037084 0.000252683 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 156 156 + +Pair time (%) = 0.140926 (88.8643) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00139141 (0.877386) +Outpt time (%) = 0.00109601 (0.691114) +Other time (%) = 0.0151722 (9.5672) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 6.60943 Mbytes +Step Temp PotEng pe Press press + 2956 0 -2213.3374 -2213.3374 -3383.3952 3383.3952 + 2957 1.0419608e-08 -2213.3374 -2213.3374 -3383.3952 3383.3952 +Loop time of 0.00216699 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737545 -2213.33737545 -2213.33737545 + Force two-norm initial, final = 0.00399762 0.00399762 + Force max component initial, final = 0.000252683 0.000252683 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00195622 (90.274) +Neigh time (%) = 0 (0) +Comm time (%) = 1.69277e-05 (0.781164) +Outpt time (%) = 0 (0) +Other time (%) = 0.000193834 (8.94488) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 6.60943 Mbytes +Step Temp PotEng pe Press press + 1550 2332.3338 -2022.3745 -2022.3745 17051.483 -17051.483 +Memory usage per processor = 4.12988 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 0.122563 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 4.81652 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 0.0503118 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 (%) = 0.168508 (334.927) +Neigh time (%) = 0.00350666 (6.96986) +Comm time (%) = 0.000902653 (1.79412) +Outpt time (%) = 0.000331879 (0.659644) +Other time (%) = -0.122937 (-244.351) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes +Step Temp PotEng pe Press press + 1600 0 -2213.2368 -2213.2368 -3396.2547 3396.2547 + 1610 0.017426182 -2213.2378 -2213.2378 -3395.5098 3395.5098 + 1620 0.16800643 -2213.2466 -2213.2466 -3389.7197 3389.7197 + 1630 0.76594812 -2213.2881 -2213.2881 -3385.6983 3385.6983 + 1640 0.047652996 -2213.3224 -2213.3224 -3375.685 3375.685 + 1650 0.09050485 -2213.3341 -2213.3341 -3381.9801 3381.9801 + 1660 0.016542622 -2213.3351 -2213.3351 -3383.9133 3383.9133 + 1670 0.00041862427 -2213.3362 -2213.3362 -3382.7124 3382.7124 + 1680 0.0002621982 -2213.3366 -2213.3366 -3383.8921 3383.8921 + 1690 0.0026675758 -2213.3368 -2213.3368 -3383.4987 3383.4987 + 1700 0.0086263547 -2213.3372 -2213.3372 -3382.9647 3382.9647 + 1710 7.7524358e-05 -2213.3373 -2213.3373 -3383.3464 3383.3464 + 1719 0.00042646662 -2213.3374 -2213.3374 -3383.3525 3383.3525 +Loop time of 0.119255 on 1 procs for 119 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.23675492 -2213.33735752 -2213.33736259 + Force two-norm initial, final = 0.469509 0.00815464 + Force max component initial, final = 0.0569166 0.00143622 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 119 119 + +Pair time (%) = 0.108843 (91.269) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000975847 (0.818286) +Outpt time (%) = 0.000762224 (0.639155) +Other time (%) = 0.00867414 (7.27361) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.62579 Mbytes +Step Temp PotEng pe Press press + 1719 0 -2213.3374 -2213.3374 -3383.3554 3383.3554 + 1720 4.3356872e-08 -2213.3374 -2213.3374 -3383.3554 3383.3554 + 1730 6.8917733e-06 -2213.3374 -2213.3374 -3383.3557 3383.3557 + 1740 6.2656409e-05 -2213.3374 -2213.3374 -3383.3591 3383.3591 + 1750 0.0002601876 -2213.3374 -2213.3374 -3383.3817 3383.3817 + 1760 8.9114373e-06 -2213.3374 -2213.3374 -3383.4012 3383.4012 + 1770 3.3146225e-07 -2213.3374 -2213.3374 -3383.3951 3383.3951 + 1780 5.5896718e-06 -2213.3374 -2213.3374 -3383.3945 3383.3945 + 1790 2.0648933e-07 -2213.3374 -2213.3374 -3383.3938 3383.3938 + 1800 1.0238943e-06 -2213.3374 -2213.3374 -3383.3948 3383.3948 + 1810 3.5345958e-08 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 1820 2.275962e-08 -2213.3374 -2213.3374 -3383.3947 3383.3947 + 1830 3.1709755e-09 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 1840 3.0546117e-08 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 1850 1.3722752e-09 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 1860 3.39666e-10 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 1870 2.8351826e-09 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 1880 1.0673354e-09 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 1890 1.2525459e-10 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 1900 5.1453158e-12 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 1910 1.7331577e-13 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 1919 4.1246601e-12 -2213.3374 -2213.3374 -3383.3946 3383.3946 +Loop time of 0.200055 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2213.33736259 -2213.3373891 -2213.3373891 + Force two-norm initial, final = 0.00815464 2.09587e-06 + Force max component initial, final = 0.00143622 3.05201e-07 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.181034 (90.492) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00173712 (0.868321) +Outpt time (%) = 0.00183821 (0.918851) +Other time (%) = 0.0154459 (7.72086) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.62579 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 0.123259 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.31244 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 0.058691 on 1 procs for 24 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2026.73378442 -2213.31685126 -2213.32390268 + Force two-norm initial, final = 69.2699 0.312392 + Force max component initial, final = 7.14375 0.0388694 + Final line search alpha, max atom move = 0.0625 0.00242934 + Iterations, force evaluations = 24 51 + +Pair time (%) = 0.356254 (606.998) +Neigh time (%) = 0.00358009 (6.0999) +Comm time (%) = 0.00278473 (4.74473) +Outpt time (%) = 0.00217795 (3.71088) +Other time (%) = -0.306105 (-521.554) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 5.1217 Mbytes +Step Temp PotEng pe Press press + 1650 0 -2213.2368 -2213.2368 -3396.2547 3396.2547 + 1660 0.017579385 -2213.2378 -2213.2378 -3395.5071 3395.5071 + 1670 0.19482795 -2213.2471 -2213.2471 -3389.4162 3389.4162 + 1680 0.69832112 -2213.2877 -2213.2877 -3386.3414 3386.3414 + 1690 0.16154817 -2213.3315 -2213.3315 -3384.9244 3384.9244 + 1700 0.00031080909 -2213.3326 -2213.3326 -3385.0201 3385.0201 + 1710 0.011142265 -2213.3333 -2213.3333 -3383.5239 3383.5239 + 1720 0.041858022 -2213.3357 -2213.3357 -3383.9188 3383.9188 + 1730 0.00023137984 -2213.3361 -2213.3361 -3383.6934 3383.6934 + 1740 0.003876943 -2213.3364 -2213.3364 -3383.4433 3383.4433 + 1750 0.015377605 -2213.3372 -2213.3372 -3383.5322 3383.5322 + 1760 0.0003115106 -2213.3373 -2213.3373 -3383.3849 3383.3849 + 1770 6.5205208e-05 -2213.3373 -2213.3373 -3383.4026 3383.4026 + 1778 0.00037299995 -2213.3373 -2213.3373 -3383.3843 3383.3843 +Loop time of 0.129141 on 1 procs for 128 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.23675492 -2213.33730558 -2213.33730989 + Force two-norm initial, final = 0.469509 0.00995142 + Force max component initial, final = 0.0569166 0.000844235 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 128 128 + +Pair time (%) = 0.115477 (89.4193) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00103378 (0.800507) +Outpt time (%) = 0.000802755 (0.621611) +Other time (%) = 0.0118275 (9.15856) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.1217 Mbytes +Step Temp PotEng pe Press press + 1778 0 -2213.3373 -2213.3373 -3383.3868 3383.3868 + 1779 6.4568239e-08 -2213.3373 -2213.3373 -3383.3868 3383.3868 +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 = + -2213.33730989 -2213.33730989 -2213.33730989 + Force two-norm initial, final = 0.00995142 0.00995142 + Force max component initial, final = 0.000844235 0.000844235 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.0018611 (86.6852) +Neigh time (%) = 0 (0) +Comm time (%) = 1.40667e-05 (0.655192) +Outpt time (%) = 0 (0) +Other time (%) = 0.000271797 (12.6596) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.1217 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 0.120809 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.80835 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 0.042541 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 (%) = 0.159159 (374.13) +Neigh time (%) = 0.00341058 (8.01715) +Comm time (%) = 0.00083971 (1.97388) +Outpt time (%) = 0.000335217 (0.787984) +Other time (%) = -0.121203 (-284.909) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 5.61761 Mbytes +Step Temp PotEng pe Press press + 1700 0 -2213.2368 -2213.2368 -3396.2547 3396.2547 + 1710 0.017534899 -2213.2378 -2213.2378 -3395.5079 3395.5079 + 1720 0.18336973 -2213.2469 -2213.2469 -3389.5366 3389.5366 + 1730 0.73992867 -2213.2879 -2213.2879 -3385.919 3385.919 + 1740 0.17466594 -2213.3321 -2213.3321 -3385.1182 3385.1182 + 1750 0.00029942149 -2213.3332 -2213.3332 -3385.0593 3385.0593 + 1760 0.0099421148 -2213.3338 -2213.3338 -3383.4837 3383.4837 + 1770 0.042687942 -2213.3361 -2213.3361 -3383.5216 3383.5216 + 1780 0.00021064565 -2213.3364 -2213.3364 -3383.711 3383.711 + 1790 0.0031498677 -2213.3366 -2213.3366 -3383.3792 3383.3792 + 1800 0.012247264 -2213.3372 -2213.3372 -3383.6157 3383.6157 + 1810 0.00032716353 -2213.3373 -2213.3373 -3383.3781 3383.3781 + 1820 9.4622521e-05 -2213.3373 -2213.3373 -3383.4156 3383.4156 + 1829 0.00038279183 -2213.3373 -2213.3373 -3383.3823 3383.3823 +Loop time of 0.132431 on 1 procs for 129 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.23675492 -2213.33732693 -2213.33733115 + Force two-norm initial, final = 0.469509 0.00843394 + Force max component initial, final = 0.0569166 0.000799579 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 129 129 + +Pair time (%) = 0.11781 (88.9597) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00104952 (0.792502) +Outpt time (%) = 0.000808716 (0.610669) +Other time (%) = 0.0127625 (9.63713) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.61761 Mbytes +Step Temp PotEng pe Press press + 1829 0 -2213.3373 -2213.3373 -3383.3849 3383.3849 + 1830 4.6377813e-08 -2213.3373 -2213.3373 -3383.3849 3383.3849 +Loop time of 0.00229216 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33733115 -2213.33733115 -2213.33733115 + Force two-norm initial, final = 0.00843394 0.00843394 + Force max component initial, final = 0.000799579 0.000799579 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00205302 (89.5673) +Neigh time (%) = 0 (0) +Comm time (%) = 1.57356e-05 (0.686499) +Outpt time (%) = 0 (0) +Other time (%) = 0.000223398 (9.7462) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.61761 Mbytes +Step Temp PotEng pe Press press + 1600 2386.2043 -2028.3072 -2028.3072 16586.232 -16586.232 +Memory usage per processor = 4.12988 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 0.123472 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 4.81652 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 0.0548892 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 (%) = 0.173838 (316.708) +Neigh time (%) = 0.00356555 (6.4959) +Comm time (%) = 0.00101614 (1.85126) +Outpt time (%) = 0.000338078 (0.615927) +Other time (%) = -0.123869 (-225.671) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes +Step Temp PotEng pe Press press + 1650 0 -2213.3006 -2213.3006 -3388.355 3388.355 + 1660 0.025119427 -2213.302 -2213.302 -3388.051 3388.051 + 1670 0.20355355 -2213.3119 -2213.3119 -3385.069 3385.069 + 1680 0.2607777 -2213.3248 -2213.3248 -3382.6764 3382.6764 + 1690 0.097181704 -2213.3314 -2213.3314 -3382.9231 3382.9231 + 1700 0.023165639 -2213.3326 -2213.3326 -3383.6877 3383.6877 + 1710 0.0070311081 -2213.333 -2213.333 -3383.6364 3383.6364 + 1720 0.033719157 -2213.335 -2213.335 -3383.5357 3383.5357 + 1730 3.0168218e-05 -2213.3362 -2213.3362 -3383.7095 3383.7095 + 1740 0.0029692732 -2213.3364 -2213.3364 -3383.4009 3383.4009 + 1750 0.010102397 -2213.337 -2213.337 -3383.0509 3383.0509 + 1760 0.00037736991 -2213.3371 -2213.3371 -3383.48 3383.48 + 1770 0.001722523 -2213.3372 -2213.3372 -3383.399 3383.399 + 1780 0.00040115344 -2213.3372 -2213.3372 -3383.3441 3383.3441 + 1790 0.00020878072 -2213.3373 -2213.3373 -3383.4175 3383.4175 + 1800 1.6242801e-05 -2213.3373 -2213.3373 -3383.4652 3383.4652 + 1810 1.8351244e-05 -2213.3373 -2213.3373 -3383.3898 3383.3898 + 1820 0.00018925261 -2213.3373 -2213.3373 -3383.4088 3383.4088 + 1822 0.0002932807 -2213.3373 -2213.3373 -3383.3983 3383.3983 +Loop time of 0.174798 on 1 procs for 172 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.30055148 -2213.33733167 -2213.33733505 + Force two-norm initial, final = 0.56712 0.00796783 + Force max component initial, final = 0.0597908 0.000482026 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 172 172 + +Pair time (%) = 0.157601 (90.1618) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00145674 (0.833383) +Outpt time (%) = 0.00113654 (0.650203) +Other time (%) = 0.0146036 (8.35457) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.62579 Mbytes +Step Temp PotEng pe Press press + 1822 0 -2213.3373 -2213.3373 -3383.4003 3383.4003 + 1823 4.1393236e-08 -2213.3373 -2213.3373 -3383.4003 3383.4003 +Loop time of 0.00220704 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33733505 -2213.33733505 -2213.33733505 + Force two-norm initial, final = 0.00796783 0.00796783 + Force max component initial, final = 0.000482026 0.000482026 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00196195 (88.8949) +Neigh time (%) = 0 (0) +Comm time (%) = 1.62125e-05 (0.734579) +Outpt time (%) = 0 (0) +Other time (%) = 0.000228882 (10.3705) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.62579 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 0.121953 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.31244 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 0.042872 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 0.461338 + Force max component initial, final = 7.15659 0.0845326 + Final line search alpha, max atom move = 0.0525704 0.00444391 + Iterations, force evaluations = 20 34 + +Pair time (%) = 0.160668 (374.763) +Neigh time (%) = 0.0034616 (8.07428) +Comm time (%) = 0.000838041 (1.95475) +Outpt time (%) = 0.000339746 (0.792468) +Other time (%) = -0.122436 (-285.584) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 5.1217 Mbytes +Step Temp PotEng pe Press press + 1700 0 -2213.3006 -2213.3006 -3388.355 3388.355 + 1710 0.025071096 -2213.302 -2213.302 -3388.0514 3388.0514 + 1720 0.19540236 -2213.3118 -2213.3118 -3385.1477 3385.1477 + 1730 0.26986034 -2213.325 -2213.325 -3382.697 3382.697 + 1740 0.097908491 -2213.3315 -2213.3315 -3383.0484 3383.0484 + 1750 0.02251879 -2213.3327 -2213.3327 -3383.6472 3383.6472 + 1760 0.0022851739 -2213.3347 -2213.3347 -3383.406 3383.406 + 1770 0.00081254188 -2213.335 -2213.335 -3383.6913 3383.6913 + 1780 0.0081177932 -2213.3355 -2213.3355 -3383.472 3383.472 + 1790 0.028544885 -2213.337 -2213.337 -3383.6149 3383.6149 + 1800 0.001155484 -2213.3372 -2213.3372 -3383.3888 3383.3888 + 1810 0.00015606803 -2213.3372 -2213.3372 -3383.4263 3383.4263 + 1820 0.00091298624 -2213.3373 -2213.3373 -3383.4254 3383.4254 + 1830 0.00064885957 -2213.3374 -2213.3374 -3383.4686 3383.4686 + 1838 0.00034416477 -2213.3374 -2213.3374 -3383.3865 3383.3865 +Loop time of 0.13926 on 1 procs for 138 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.30055148 -2213.33737577 -2213.33737738 + Force two-norm initial, final = 0.56712 0.00440624 + Force max component initial, final = 0.0597908 0.0003367 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 138 138 + +Pair time (%) = 0.124874 (89.6696) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0011251 (0.807911) +Outpt time (%) = 0.00086832 (0.623524) +Other time (%) = 0.0123928 (8.89901) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.1217 Mbytes +Step Temp PotEng pe Press press + 1838 0 -2213.3374 -2213.3374 -3383.3889 3383.3889 + 1839 1.2658601e-08 -2213.3374 -2213.3374 -3383.3889 3383.3889 +Loop time of 0.00230789 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737738 -2213.33737738 -2213.33737738 + Force two-norm initial, final = 0.00440624 0.00440624 + Force max component initial, final = 0.0003367 0.0003367 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00191069 (82.7893) +Neigh time (%) = 0 (0) +Comm time (%) = 1.69277e-05 (0.733471) +Outpt time (%) = 0 (0) +Other time (%) = 0.000380278 (16.4773) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.1217 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 0.121152 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.80835 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 0.0425961 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 (%) = 0.159403 (374.22) +Neigh time (%) = 0.00346589 (8.13664) +Comm time (%) = 0.000887394 (2.08328) +Outpt time (%) = 0.000332117 (0.779689) +Other time (%) = -0.121493 (-285.22) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 5.61761 Mbytes +Step Temp PotEng pe Press press + 1750 0 -2213.3006 -2213.3006 -3388.355 3388.355 + 1760 0.025071458 -2213.302 -2213.302 -3388.0514 3388.0514 + 1770 0.19511535 -2213.3118 -2213.3118 -3385.1501 3385.1501 + 1780 0.27060575 -2213.3251 -2213.3251 -3382.7031 3382.7031 + 1790 0.09795103 -2213.3315 -2213.3315 -3383.0541 3383.0541 + 1800 0.022581211 -2213.3327 -2213.3327 -3383.6445 3383.6445 + 1810 0.002281526 -2213.3347 -2213.3347 -3383.4071 3383.4071 + 1820 0.00081171999 -2213.335 -2213.335 -3383.6907 3383.6907 + 1830 0.0081032239 -2213.3355 -2213.3355 -3383.4719 3383.4719 + 1840 0.028448867 -2213.3371 -2213.3371 -3383.6097 3383.6097 + 1850 0.0011302801 -2213.3372 -2213.3372 -3383.3893 3383.3893 + 1860 0.00015525969 -2213.3372 -2213.3372 -3383.4261 3383.4261 + 1870 0.00091764524 -2213.3373 -2213.3373 -3383.425 3383.425 + 1880 0.00063494035 -2213.3374 -2213.3374 -3383.4669 3383.4669 + 1888 0.00033728755 -2213.3374 -2213.3374 -3383.3866 3383.3866 +Loop time of 0.139226 on 1 procs for 138 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.30055148 -2213.33737574 -2213.33737732 + Force two-norm initial, final = 0.56712 0.00441414 + Force max component initial, final = 0.0597908 0.00033707 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 138 138 + +Pair time (%) = 0.124566 (89.4703) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00119209 (0.856229) +Outpt time (%) = 0.000864267 (0.620766) +Other time (%) = 0.0126038 (9.05274) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.61761 Mbytes +Step Temp PotEng pe Press press + 1888 0 -2213.3374 -2213.3374 -3383.3889 3383.3889 + 1889 1.2704045e-08 -2213.3374 -2213.3374 -3383.3889 3383.3889 +Loop time of 0.00216293 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737732 -2213.33737732 -2213.33737732 + Force two-norm initial, final = 0.00441414 0.00441414 + Force max component initial, final = 0.00033707 0.00033707 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00191092 (88.3488) +Neigh time (%) = 0 (0) +Comm time (%) = 1.71661e-05 (0.793651) +Outpt time (%) = 0 (0) +Other time (%) = 0.000234842 (10.8576) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.61761 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 0.121238 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.30426 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 0.042886 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 (%) = 0.159903 (372.856) +Neigh time (%) = 0.00347114 (8.09386) +Comm time (%) = 0.000858307 (2.00137) +Outpt time (%) = 0.00033021 (0.769971) +Other time (%) = -0.121677 (-283.721) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 6.11352 Mbytes +Step Temp PotEng pe Press press + 1800 0 -2213.3006 -2213.3006 -3388.355 3388.355 + 1810 0.025073232 -2213.302 -2213.302 -3388.0514 3388.0514 + 1820 0.19506893 -2213.3118 -2213.3118 -3385.1502 3385.1502 + 1830 0.27093766 -2213.3251 -2213.3251 -3382.7083 3382.7083 + 1840 0.098018493 -2213.3315 -2213.3315 -3383.0555 3383.0555 + 1850 0.022694322 -2213.3327 -2213.3327 -3383.6426 3383.6426 + 1860 0.0022758718 -2213.3347 -2213.3347 -3383.4067 3383.4067 + 1870 0.000812441 -2213.335 -2213.335 -3383.6907 3383.6907 + 1880 0.008091008 -2213.3355 -2213.3355 -3383.4716 3383.4716 + 1890 0.028330097 -2213.3371 -2213.3371 -3383.5983 3383.5983 + 1900 0.0010897133 -2213.3372 -2213.3372 -3383.3903 3383.3903 + 1910 0.00015436832 -2213.3372 -2213.3372 -3383.4258 3383.4258 + 1920 0.00092848706 -2213.3373 -2213.3373 -3383.4241 3383.4241 + 1930 0.00061405515 -2213.3374 -2213.3374 -3383.4636 3383.4636 + 1938 0.00032746339 -2213.3374 -2213.3374 -3383.3869 3383.3869 +Loop time of 0.139101 on 1 procs for 138 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.30055148 -2213.33737564 -2213.33737718 + Force two-norm initial, final = 0.56712 0.00443078 + Force max component initial, final = 0.0597908 0.00033744 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 138 138 + +Pair time (%) = 0.124233 (89.3117) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00113797 (0.81809) +Outpt time (%) = 0.00088191 (0.634007) +Other time (%) = 0.0128477 (9.23621) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 6.11352 Mbytes +Step Temp PotEng pe Press press + 1938 0 -2213.3374 -2213.3374 -3383.3891 3383.3891 + 1939 1.2799988e-08 -2213.3374 -2213.3374 -3383.3891 3383.3891 +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 = + -2213.33737718 -2213.33737718 -2213.33737718 + Force two-norm initial, final = 0.00443078 0.00443078 + Force max component initial, final = 0.00033744 0.00033744 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.0018909 (88.2006) +Neigh time (%) = 0 (0) +Comm time (%) = 1.71661e-05 (0.800712) +Outpt time (%) = 0 (0) +Other time (%) = 0.000235796 (10.9987) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 6.11352 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 0.120804 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.80017 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 0.042495 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 -2213.28985687 + 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 0.00409123 + Iterations, force evaluations = 20 34 + +Pair time (%) = 0.159015 (374.197) +Neigh time (%) = 0.00354266 (8.33665) +Comm time (%) = 0.000856876 (2.01642) +Outpt time (%) = 0.000330687 (0.778177) +Other time (%) = -0.12125 (-285.329) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 6.60943 Mbytes +Step Temp PotEng pe Press press + 1850 0 -2213.3006 -2213.3006 -3388.355 3388.355 + 1860 0.025080057 -2213.302 -2213.302 -3388.0513 3388.0513 + 1870 0.19604198 -2213.3118 -2213.3118 -3385.1406 3385.1406 + 1880 0.26919908 -2213.325 -2213.325 -3382.7074 3382.7074 + 1890 0.098113973 -2213.3315 -2213.3315 -3383.0397 3383.0397 + 1900 0.022997649 -2213.3327 -2213.3327 -3383.6452 3383.6452 + 1910 0.0022673725 -2213.3347 -2213.3347 -3383.4 3383.4 + 1920 0.00082044531 -2213.335 -2213.335 -3383.6937 3383.6937 + 1930 0.0080885425 -2213.3355 -2213.3355 -3383.4702 3383.4702 + 1940 0.028200117 -2213.3371 -2213.3371 -3383.5593 3383.5593 + 1950 0.00098399848 -2213.3372 -2213.3372 -3383.3936 3383.3936 + 1960 0.00015347944 -2213.3372 -2213.3372 -3383.425 3383.425 + 1970 0.00096422005 -2213.3373 -2213.3373 -3383.4213 3383.4213 + 1980 0.00055786585 -2213.3374 -2213.3374 -3383.4524 3383.4524 + 1988 0.00030366005 -2213.3374 -2213.3374 -3383.3877 3383.3877 +Loop time of 0.138998 on 1 procs for 138 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.30055148 -2213.33737512 -2213.33737655 + Force two-norm initial, final = 0.56712 0.00450016 + Force max component initial, final = 0.0597908 0.000338979 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 138 138 + +Pair time (%) = 0.123998 (89.2086) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00112772 (0.811321) +Outpt time (%) = 0.000865221 (0.62247) +Other time (%) = 0.0130069 (9.35763) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 6.60943 Mbytes +Step Temp PotEng pe Press press + 1988 0 -2213.3374 -2213.3374 -3383.3898 3383.3898 + 1989 1.3203986e-08 -2213.3374 -2213.3374 -3383.3898 3383.3898 +Loop time of 0.0021801 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737655 -2213.33737655 -2213.33737655 + Force two-norm initial, final = 0.00450016 0.00450016 + Force max component initial, final = 0.000338979 0.000338979 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00196314 (90.0481) +Neigh time (%) = 0 (0) +Comm time (%) = 1.71661e-05 (0.787402) +Outpt time (%) = 0 (0) +Other time (%) = 0.000199795 (9.16448) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 6.60943 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 0.122 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 7.29608 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 0.0433679 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 (%) = 0.160975 (371.185) +Neigh time (%) = 0.0035429 (8.16941) +Comm time (%) = 0.000870228 (2.00662) +Outpt time (%) = 0.000332117 (0.765814) +Other time (%) = -0.122353 (-282.127) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 7.10534 Mbytes +Step Temp PotEng pe Press press + 1900 0 -2213.3006 -2213.3006 -3388.355 3388.355 + 1910 0.025083098 -2213.302 -2213.302 -3388.0513 3388.0513 + 1920 0.19520259 -2213.3118 -2213.3118 -3385.1473 3385.1473 + 1930 0.27199851 -2213.3251 -2213.3251 -3382.7265 3382.7265 + 1940 0.098906541 -2213.3315 -2213.3315 -3383.0549 3383.0549 + 1950 0.023285118 -2213.3327 -2213.3327 -3383.6353 3383.6353 + 1960 0.0022573051 -2213.3347 -2213.3347 -3383.4002 3383.4002 + 1970 0.00082130041 -2213.335 -2213.335 -3383.6915 3383.6915 + 1980 0.0080005488 -2213.3355 -2213.3355 -3383.4685 3383.4685 + 1990 0.027848384 -2213.3371 -2213.3371 -3383.5039 3383.5039 + 2000 0.00079615549 -2213.3372 -2213.3372 -3383.398 3383.398 + 2010 0.00014920438 -2213.3372 -2213.3372 -3383.4235 3383.4235 + 2020 0.0010026677 -2213.3373 -2213.3373 -3383.4174 3383.4174 + 2030 0.00043219901 -2213.3374 -2213.3374 -3383.4349 3383.4349 + 2038 0.00024441475 -2213.3374 -2213.3374 -3383.3889 3383.3889 +Loop time of 0.139913 on 1 procs for 138 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.30055148 -2213.33737439 -2213.33737558 + Force two-norm initial, final = 0.56712 0.0046135 + Force max component initial, final = 0.0597908 0.000344652 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 138 138 + +Pair time (%) = 0.126498 (90.4115) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00114202 (0.816239) +Outpt time (%) = 0.000916958 (0.655377) +Other time (%) = 0.0113566 (8.11689) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 7.10534 Mbytes +Step Temp PotEng pe Press press + 2038 0 -2213.3374 -2213.3374 -3383.3906 3383.3906 + 2039 1.387744e-08 -2213.3374 -2213.3374 -3383.3906 3383.3906 +Loop time of 0.00217986 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737558 -2213.33737558 -2213.33737558 + Force two-norm initial, final = 0.0046135 0.0046135 + Force max component initial, final = 0.000344652 0.000344652 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00196409 (90.1017) +Neigh time (%) = 0 (0) +Comm time (%) = 1.71661e-05 (0.787488) +Outpt time (%) = 0 (0) +Other time (%) = 0.000198603 (9.1108) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 7.10534 Mbytes +Step Temp PotEng pe Press press + 1650 2397.4322 -2028.7201 -2028.7201 15469.927 -15469.927 +Memory usage per processor = 4.12988 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 0.121995 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 4.81652 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 0.058305 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 (%) = 0.176491 (302.703) +Neigh time (%) = 0.00282073 (4.83789) +Comm time (%) = 0.000997543 (1.7109) +Outpt time (%) = 0.000328779 (0.563895) +Other time (%) = -0.122333 (-209.815) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes +Step Temp PotEng pe Press press + 1700 0 -2213.2904 -2213.2904 -3383.9979 3383.9979 + 1710 0.02867713 -2213.292 -2213.292 -3384.1665 3384.1665 + 1720 0.160284 -2213.3006 -2213.3006 -3385.0241 3385.0241 + 1730 0.35529103 -2213.3179 -2213.3179 -3381.1889 3381.1889 + 1740 0.23066719 -2213.3338 -2213.3338 -3382.5486 3382.5486 + 1750 3.2756016e-05 -2213.3345 -2213.3345 -3383.6274 3383.6274 + 1760 0.0043460091 -2213.3347 -2213.3347 -3383.8511 3383.8511 + 1770 0.02213099 -2213.336 -2213.336 -3383.2601 3383.2601 + 1780 0.0015566102 -2213.3371 -2213.3371 -3383.4899 3383.4899 + 1790 0.00088724843 -2213.3371 -2213.3371 -3383.3197 3383.3197 + 1800 0.00027225152 -2213.3372 -2213.3372 -3383.3996 3383.3996 + 1810 8.7674693e-05 -2213.3372 -2213.3372 -3383.3941 3383.3941 + 1820 0.00088055781 -2213.3373 -2213.3373 -3383.3893 3383.3893 + 1823 0.0014565249 -2213.3373 -2213.3373 -3383.3884 3383.3884 +Loop time of 0.123816 on 1 procs for 123 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29035342 -2213.33730019 -2213.33731396 + Force two-norm initial, final = 0.613581 0.00941582 + Force max component initial, final = 0.0647895 0.000541309 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 123 123 + +Pair time (%) = 0.11295 (91.2241) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00108147 (0.873447) +Outpt time (%) = 0.000814199 (0.657588) +Other time (%) = 0.00897026 (7.24483) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.62579 Mbytes +Step Temp PotEng pe Press press + 1823 0 -2213.3373 -2213.3373 -3383.3984 3383.3984 + 1824 5.7804948e-08 -2213.3373 -2213.3373 -3383.3984 3383.3984 +Loop time of 0.00210786 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33731396 -2213.33731396 -2213.33731396 + Force two-norm initial, final = 0.00941582 0.00941582 + Force max component initial, final = 0.000541309 0.000541309 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00190496 (90.3744) +Neigh time (%) = 0 (0) +Comm time (%) = 1.71661e-05 (0.814388) +Outpt time (%) = 0 (0) +Other time (%) = 0.000185728 (8.81122) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.62579 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 0.122085 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.31244 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 0.059922 on 1 procs for 24 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2026.94940438 -2213.32004971 -2213.32670815 + 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 (%) = 0.177191 (295.702) +Neigh time (%) = 0.00367379 (6.13096) +Comm time (%) = 0.000987291 (1.64763) +Outpt time (%) = 0.000360966 (0.602393) +Other time (%) = -0.122291 (-204.083) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 5.1217 Mbytes +Step Temp PotEng pe Press press + 1750 0 -2213.2904 -2213.2904 -3383.9979 3383.9979 + 1760 0.028788273 -2213.292 -2213.292 -3384.1661 3384.1661 + 1770 0.16678298 -2213.3007 -2213.3007 -3384.9817 3384.9817 + 1780 0.0012265881 -2213.317 -2213.317 -3383.7741 3383.7741 + 1790 0.0010107689 -2213.3201 -2213.3201 -3385.2316 3385.2316 + 1800 0.040643624 -2213.3222 -2213.3222 -3384.0281 3384.0281 + 1810 0.0039601792 -2213.327 -2213.327 -3384.295 3384.295 + 1820 0.055312866 -2213.3305 -2213.3305 -3383.6783 3383.6783 + 1830 0.0003226274 -2213.3316 -2213.3316 -3383.8222 3383.8222 + 1840 0.0097595746 -2213.3322 -2213.3322 -3383.7849 3383.7849 + 1850 0.064470849 -2213.3356 -2213.3356 -3383.1803 3383.1803 + 1860 6.9039833e-05 -2213.337 -2213.337 -3383.5088 3383.5088 + 1870 0.0014039844 -2213.3371 -2213.3371 -3383.4229 3383.4229 + 1880 4.9388532e-06 -2213.3372 -2213.3372 -3383.4211 3383.4211 + 1890 0.00026448482 -2213.3372 -2213.3372 -3383.4311 3383.4311 + 1900 0.0019486173 -2213.3373 -2213.3373 -3383.3983 3383.3983 + 1903 0.0025616629 -2213.3374 -2213.3374 -3383.3757 3383.3757 +Loop time of 0.152962 on 1 procs for 153 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29035342 -2213.33733935 -2213.33735736 + Force two-norm initial, final = 0.613581 0.00614158 + Force max component initial, final = 0.0647895 0.000319826 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 153 153 + +Pair time (%) = 0.137427 (89.8438) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00143647 (0.939104) +Outpt time (%) = 0.00109005 (0.712628) +Other time (%) = 0.0130086 (8.50446) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.1217 Mbytes +Step Temp PotEng pe Press press + 1903 0 -2213.3374 -2213.3374 -3383.3933 3383.3933 + 1904 2.4592866e-08 -2213.3374 -2213.3374 -3383.3933 3383.3933 +Loop time of 0.00213099 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33735736 -2213.33735736 -2213.33735736 + Force two-norm initial, final = 0.00614158 0.00614158 + Force max component initial, final = 0.000319826 0.000319826 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00190997 (89.6286) +Neigh time (%) = 0 (0) +Comm time (%) = 1.81198e-05 (0.850302) +Outpt time (%) = 0 (0) +Other time (%) = 0.000202894 (9.52115) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.1217 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 0.120694 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.80835 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 0.04249 on 1 procs for 20 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2027.29427519 -2213.23795516 -2213.25247143 + Force two-norm initial, final = 69.1455 0.721694 + Force max component initial, final = 7.12807 0.0962499 + Final line search alpha, max atom move = 0.0390216 0.00375583 + Iterations, force evaluations = 20 34 + +Pair time (%) = 0.158913 (374) +Neigh time (%) = 0.00352383 (8.29331) +Comm time (%) = 0.000858307 (2.02002) +Outpt time (%) = 0.000329971 (0.776586) +Other time (%) = -0.121135 (-285.09) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 5.61761 Mbytes +Step Temp PotEng pe Press press + 1800 0 -2213.2904 -2213.2904 -3383.9979 3383.9979 + 1810 0.02877808 -2213.292 -2213.292 -3384.1662 3384.1662 + 1820 0.16593695 -2213.3007 -2213.3007 -3384.9871 3384.9871 + 1830 0.0012334201 -2213.3169 -2213.3169 -3383.7701 3383.7701 + 1840 0.0010163316 -2213.32 -2213.32 -3385.235 3385.235 + 1850 0.040163917 -2213.3221 -2213.3221 -3384.0321 3384.0321 + 1860 0.0039954126 -2213.327 -2213.327 -3384.3002 3384.3002 + 1870 0.056107846 -2213.3305 -2213.3305 -3383.6832 3383.6832 + 1880 0.00018857817 -2213.3317 -2213.3317 -3383.7323 3383.7323 + 1890 0.010265265 -2213.3323 -2213.3323 -3383.8187 3383.8187 + 1900 0.050756946 -2213.3355 -2213.3355 -3383.3474 3383.3474 + 1910 0.00029377307 -2213.3356 -2213.3356 -3383.4814 3383.4814 + 1920 0.0052274663 -2213.336 -2213.336 -3383.5386 3383.5386 + 1930 0.00031355231 -2213.3368 -2213.3368 -3383.5101 3383.5101 + 1940 0.00043718642 -2213.3369 -2213.3369 -3383.4437 3383.4437 + 1950 0.0036455617 -2213.3371 -2213.3371 -3383.354 3383.354 + 1960 0.00043680674 -2213.3374 -2213.3374 -3383.5036 3383.5036 + 1966 0.00014012778 -2213.3374 -2213.3374 -3383.3953 3383.3953 +Loop time of 0.164511 on 1 procs for 166 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29035342 -2213.33735822 -2213.33735907 + Force two-norm initial, final = 0.613581 0.00596133 + Force max component initial, final = 0.0647895 0.000318711 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 166 166 + +Pair time (%) = 0.149491 (90.8696) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00141168 (0.858104) +Outpt time (%) = 0.00107527 (0.653614) +Other time (%) = 0.0125337 (7.61873) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.61761 Mbytes +Step Temp PotEng pe Press press + 1966 0 -2213.3374 -2213.3374 -3383.3963 3383.3963 + 1967 2.3170482e-08 -2213.3374 -2213.3374 -3383.3963 3383.3963 +Loop time of 0.00210786 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33735907 -2213.33735907 -2213.33735907 + Force two-norm initial, final = 0.00596133 0.00596133 + Force max component initial, final = 0.000318711 0.000318711 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.0019002 (90.1482) +Neigh time (%) = 0 (0) +Comm time (%) = 1.62125e-05 (0.769144) +Outpt time (%) = 0 (0) +Other time (%) = 0.00019145 (9.08268) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.61761 Mbytes +Step Temp PotEng pe Press press + 1700 2424.1493 -2031.5111 -2031.5111 14013.702 -14013.702 +Memory usage per processor = 4.12988 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 0.125687 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 4.81652 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 0.049783 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2028.99309857 -2213.21388085 -2213.23252773 + Force two-norm initial, final = 70.2013 0.565454 + Force max component initial, final = 6.77926 0.0740596 + Final line search alpha, max atom move = 0.0625 0.00462873 + Iterations, force evaluations = 21 40 + +Pair time (%) = 0.170793 (343.074) +Neigh time (%) = 0.00357795 (7.18709) +Comm time (%) = 0.00101542 (2.0397) +Outpt time (%) = 0.000399113 (0.801705) +Other time (%) = -0.126002 (-253.103) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes +Step Temp PotEng pe Press press + 1750 0 -2213.3083 -2213.3083 -3384.0321 3384.0321 + 1760 0.013862007 -2213.3091 -2213.3091 -3384.0934 3384.0934 + 1770 0.086053352 -2213.3139 -2213.3139 -3384.2554 3384.2554 + 1780 0.23656461 -2213.3262 -2213.3262 -3382.24 3382.24 + 1790 0.17917132 -2213.3333 -2213.3333 -3382.7038 3382.7038 + 1800 0.019700678 -2213.3346 -2213.3346 -3383.7496 3383.7496 + 1810 0.0043891459 -2213.3351 -2213.3351 -3382.1793 3382.1793 + 1820 0.0078216709 -2213.3368 -2213.3368 -3383.3743 3383.3743 + 1830 0.010020214 -2213.3369 -2213.3369 -3383.4 3383.4 + 1840 0.00083700133 -2213.337 -2213.337 -3383.2893 3383.2893 + 1850 0.0027215668 -2213.3372 -2213.3372 -3383.3794 3383.3794 + 1860 0.00099806338 -2213.3371 -2213.3371 -3383.4025 3383.4025 + 1870 0.00016230119 -2213.3373 -2213.3373 -3383.4047 3383.4047 + 1880 0.00048801006 -2213.3373 -2213.3373 -3383.3978 3383.3978 + 1889 0.0032956389 -2213.3374 -2213.3374 -3383.4003 3383.4003 +Loop time of 0.137774 on 1 procs for 139 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.3082919 -2213.3373293 -2213.33737062 + Force two-norm initial, final = 0.426782 0.00892655 + Force max component initial, final = 0.0429426 0.000701565 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 139 139 + +Pair time (%) = 0.125022 (90.7442) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00124812 (0.905919) +Outpt time (%) = 0.000899076 (0.652573) +Other time (%) = 0.0106049 (7.69729) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.62579 Mbytes +Step Temp PotEng pe Press press + 1889 0 -2213.3374 -2213.3374 -3383.4229 3383.4229 + 1890 5.1953675e-08 -2213.3374 -2213.3374 -3383.4229 3383.4229 + 1892 4.6678217e-07 -2213.3374 -2213.3374 -3383.4227 3383.4227 +Loop time of 0.00423694 on 1 procs for 3 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737062 -2213.33737063 -2213.33737064 + Force two-norm initial, final = 0.00892655 0.0088655 + Force max component initial, final = 0.000701565 0.000695989 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 3 3 + +Pair time (%) = 0.00375891 (88.7176) +Neigh time (%) = 0 (0) +Comm time (%) = 3.21865e-05 (0.759665) +Outpt time (%) = 6.69956e-05 (1.58123) +Other time (%) = 0.000378847 (8.94153) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.62579 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 0.121005 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.31244 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 0.050925 on 1 procs for 22 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2027.34759683 -2213.29095468 -2213.29853767 + 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 (%) = 0.169433 (332.711) +Neigh time (%) = 0.00345731 (6.78902) +Comm time (%) = 0.000915527 (1.79779) +Outpt time (%) = 0.000402927 (0.791217) +Other time (%) = -0.123284 (-242.089) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 5.1217 Mbytes +Step Temp PotEng pe Press press + 1800 0 -2213.3083 -2213.3083 -3384.0321 3384.0321 + 1810 0.014017578 -2213.3091 -2213.3091 -3384.0928 3384.0928 + 1820 0.099362886 -2213.3141 -2213.3141 -3384.1578 3384.1578 + 1830 0.00071372244 -2213.3252 -2213.3252 -3383.5857 3383.5857 + 1840 0.00062006712 -2213.3271 -2213.3271 -3384.6621 3384.6621 + 1850 0.022562965 -2213.3283 -2213.3283 -3383.5901 3383.5901 + 1860 0.0026811609 -2213.3309 -2213.3309 -3384.0248 3384.0248 + 1870 0.032702409 -2213.333 -2213.333 -3383.6697 3383.6697 + 1880 0.00013538143 -2213.3337 -2213.3337 -3383.6174 3383.6174 + 1890 0.0066422932 -2213.3341 -2213.3341 -3383.7127 3383.7127 + 1900 0.030972777 -2213.3361 -2213.3361 -3383.3674 3383.3674 + 1910 0.00025317078 -2213.3362 -2213.3362 -3383.4889 3383.4889 + 1920 0.0036035985 -2213.3364 -2213.3364 -3383.4891 3383.4891 + 1930 0.00048343603 -2213.337 -2213.337 -3383.4449 3383.4449 + 1940 0.00034640705 -2213.337 -2213.337 -3383.4264 3383.4264 + 1950 0.0024732564 -2213.3372 -2213.3372 -3383.3897 3383.3897 + 1960 0.0018004148 -2213.3373 -2213.3373 -3383.378 3383.378 + 1966 0.00064634286 -2213.3374 -2213.3374 -3383.395 3383.395 +Loop time of 0.165068 on 1 procs for 166 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.3082919 -2213.33736613 -2213.3373682 + Force two-norm initial, final = 0.426782 0.00564773 + Force max component initial, final = 0.0429426 0.000356253 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 166 166 + +Pair time (%) = 0.149615 (90.6385) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00136089 (0.824444) +Outpt time (%) = 0.00111413 (0.674953) +Other time (%) = 0.0129778 (7.86212) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.1217 Mbytes +Step Temp PotEng pe Press press + 1966 0 -2213.3374 -2213.3374 -3383.3995 3383.3995 + 1967 2.0796803e-08 -2213.3374 -2213.3374 -3383.3995 3383.3995 +Loop time of 0.00226283 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.3373682 -2213.3373682 -2213.3373682 + Force two-norm initial, final = 0.00564773 0.00564773 + Force max component initial, final = 0.000356253 0.000356253 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00195479 (86.3871) +Neigh time (%) = 0 (0) +Comm time (%) = 1.57356e-05 (0.695396) +Outpt time (%) = 0 (0) +Other time (%) = 0.000292301 (12.9175) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.1217 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 0.120754 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.80835 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 0.0461121 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2027.71437737 -2213.2497154 -2213.26677965 + Force two-norm initial, final = 69.0675 0.471218 + Force max component initial, final = 7.11783 0.0964745 + Final line search alpha, max atom move = 0.0685346 0.00661184 + Iterations, force evaluations = 21 38 + +Pair time (%) = 0.1626 (352.618) +Neigh time (%) = 0.00349593 (7.58138) +Comm time (%) = 0.000859022 (1.8629) +Outpt time (%) = 0.00033164 (0.719205) +Other time (%) = -0.121174 (-262.782) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 5.61761 Mbytes +Step Temp PotEng pe Press press + 1850 0 -2213.3083 -2213.3083 -3384.0321 3384.0321 + 1860 0.014017147 -2213.3091 -2213.3091 -3384.0928 3384.0928 + 1870 0.099252776 -2213.3141 -2213.3141 -3384.1587 3384.1587 + 1880 0.00071454252 -2213.3252 -2213.3252 -3383.5856 3383.5856 + 1890 0.00062121265 -2213.3271 -2213.3271 -3384.6628 3384.6628 + 1900 0.022409219 -2213.3283 -2213.3283 -3383.5914 3383.5914 + 1910 0.0026955344 -2213.3309 -2213.3309 -3384.0267 3384.0267 + 1920 0.032905143 -2213.333 -2213.333 -3383.6728 3383.6728 + 1930 0.00013652168 -2213.3337 -2213.3337 -3383.6164 3383.6164 + 1940 0.0064801264 -2213.3341 -2213.3341 -3383.7151 3383.7151 + 1950 0.032199423 -2213.3361 -2213.3361 -3383.3733 3383.3733 + 1960 0.00026799906 -2213.3362 -2213.3362 -3383.4805 3383.4805 + 1970 0.0036002858 -2213.3364 -2213.3364 -3383.4944 3383.4944 + 1980 0.00054940182 -2213.337 -2213.337 -3383.4493 3383.4493 + 1990 0.00035415304 -2213.337 -2213.337 -3383.426 3383.426 + 2000 0.0024792213 -2213.3372 -2213.3372 -3383.3864 3383.3864 + 2010 0.0021436696 -2213.3373 -2213.3373 -3383.3803 3383.3803 + 2016 0.00076597914 -2213.3374 -2213.3374 -3383.3945 3383.3945 +Loop time of 0.164595 on 1 procs for 166 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.3082919 -2213.33736625 -2213.33736866 + Force two-norm initial, final = 0.426782 0.00570734 + Force max component initial, final = 0.0429426 0.000367504 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 166 166 + +Pair time (%) = 0.149457 (90.8032) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00135875 (0.82551) +Outpt time (%) = 0.00111032 (0.674575) +Other time (%) = 0.0126684 (7.6967) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.61761 Mbytes +Step Temp PotEng pe Press press + 2016 0 -2213.3374 -2213.3374 -3383.3998 3383.3998 + 2017 2.1238118e-08 -2213.3374 -2213.3374 -3383.3998 3383.3998 +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 = + -2213.33736866 -2213.33736866 -2213.33736866 + Force two-norm initial, final = 0.00570734 0.00570734 + Force max component initial, final = 0.000367504 0.000367504 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185299 (89.7771) +Neigh time (%) = 0 (0) +Comm time (%) = 1.62125e-05 (0.785492) +Outpt time (%) = 0 (0) +Other time (%) = 0.000194788 (9.43745) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.61761 Mbytes +Step Temp PotEng pe Press press + 1750 2350.5521 -2028.9931 -2028.9931 14797.314 -14797.314 +Memory usage per processor = 4.12988 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 0.11923 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 4.81652 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 0.0510862 on 1 procs for 23 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2025.61605939 -2213.28816342 -2213.3045479 + Force two-norm initial, final = 71.807 0.399574 + Force max component initial, final = 6.40109 0.0884404 + Final line search alpha, max atom move = 0.0727259 0.0064319 + Iterations, force evaluations = 23 43 + +Pair time (%) = 0.165897 (324.739) +Neigh time (%) = 0.00347805 (6.8082) +Comm time (%) = 0.000905037 (1.77159) +Outpt time (%) = 0.000332117 (0.650111) +Other time (%) = -0.119526 (-233.969) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes +Step Temp PotEng pe Press press + 1800 0 -2213.2325 -2213.2325 -3383.8766 3383.8766 + 1810 0.025136822 -2213.234 -2213.234 -3384.6976 3384.6976 + 1820 0.21512712 -2213.2457 -2213.2457 -3390.9015 3390.9015 + 1830 0.77513757 -2213.2856 -2213.2856 -3382.7387 3382.7387 + 1840 0.13953015 -2213.3336 -2213.3336 -3378.8776 3378.8776 + 1850 0.019540837 -2213.3355 -2213.3355 -3380.2054 3380.2054 + 1860 0.011264106 -2213.3361 -2213.3361 -3385.5539 3385.5539 + 1870 0.0025734456 -2213.3364 -2213.3364 -3382.7573 3382.7573 + 1880 0.0067762937 -2213.3367 -2213.3367 -3383.0597 3383.0597 + 1890 0.0021025077 -2213.3371 -2213.3371 -3383.061 3383.061 + 1900 0.00054407658 -2213.3371 -2213.3371 -3383.4786 3383.4786 + 1910 0.0028734776 -2213.3373 -2213.3373 -3383.4479 3383.4479 + 1920 8.0914563e-05 -2213.3373 -2213.3373 -3383.2926 3383.2926 + 1930 0.00035435929 -2213.3373 -2213.3373 -3383.4905 3383.4905 + 1940 0.00011096784 -2213.3373 -2213.3373 -3383.4279 3383.4279 + 1945 0.0002866728 -2213.3373 -2213.3373 -3383.4051 3383.4051 +Loop time of 0.143782 on 1 procs for 145 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.23252773 -2213.33734436 -2213.33734781 + Force two-norm initial, final = 0.565454 0.00707341 + Force max component initial, final = 0.0740596 0.00048538 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 145 145 + +Pair time (%) = 0.130946 (91.0728) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00121331 (0.843856) +Outpt time (%) = 0.000946045 (0.657972) +Other time (%) = 0.0106764 (7.4254) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.62579 Mbytes +Step Temp PotEng pe Press press + 1945 0 -2213.3373 -2213.3373 -3383.4071 3383.4071 + 1946 3.2621715e-08 -2213.3373 -2213.3373 -3383.4071 3383.4071 +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 = + -2213.33734781 -2213.33734781 -2213.33734781 + Force two-norm initial, final = 0.00707341 0.00707341 + Force max component initial, final = 0.00048538 0.00048538 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00184917 (88.4782) +Neigh time (%) = 0 (0) +Comm time (%) = 1.71661e-05 (0.821355) +Outpt time (%) = 0 (0) +Other time (%) = 0.000223637 (10.7004) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.62579 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 0.119572 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.31244 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 0.0502598 on 1 procs for 22 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2027.23769155 -2213.28391059 -2213.30513353 + 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 (%) = 0.165481 (329.252) +Neigh time (%) = 0.00340915 (6.78305) +Comm time (%) = 0.000906944 (1.80451) +Outpt time (%) = 0.000331163 (0.658903) +Other time (%) = -0.119869 (-238.498) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 5.1217 Mbytes +Step Temp PotEng pe Press press + 1850 0 -2213.2325 -2213.2325 -3383.8766 3383.8766 + 1860 0.025477284 -2213.234 -2213.234 -3384.6993 3384.6993 + 1870 0.25688189 -2213.2463 -2213.2463 -3390.8966 3390.8966 + 1880 0.0016017475 -2213.2811 -2213.2811 -3389.5727 3389.5727 + 1890 0.001613486 -2213.2885 -2213.2885 -3391.15 3391.15 + 1900 0.10240932 -2213.2936 -2213.2936 -3387.438 3387.438 + 1910 0.009459609 -2213.3066 -2213.3066 -3386.8886 3386.8886 + 1920 0.15987467 -2213.3167 -2213.3167 -3385.0031 3385.0031 + 1930 9.7406333e-05 -2213.33 -2213.33 -3384.2201 3384.2201 + 1940 0.01581719 -2213.3309 -2213.3309 -3383.9909 3383.9909 + 1950 0.082918888 -2213.3361 -2213.3361 -3382.895 3382.895 + 1960 0.00011763104 -2213.3371 -2213.3371 -3383.399 3383.399 + 1970 7.8957762e-05 -2213.3372 -2213.3372 -3383.4363 3383.4363 + 1980 2.5246697e-05 -2213.3372 -2213.3372 -3383.4153 3383.4153 + 1990 0.00046673313 -2213.3372 -2213.3372 -3383.4191 3383.4191 + 2000 2.8559573e-06 -2213.3373 -2213.3373 -3383.406 3383.406 + 2010 1.6361758e-05 -2213.3373 -2213.3373 -3383.3984 3383.3984 + 2013 5.0211494e-05 -2213.3373 -2213.3373 -3383.3999 3383.3999 +Loop time of 0.160242 on 1 procs for 163 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.23252773 -2213.33731971 -2213.33732047 + Force two-norm initial, final = 0.565454 0.00894923 + Force max component initial, final = 0.0740596 0.000578473 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 163 163 + +Pair time (%) = 0.145204 (90.6151) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00137854 (0.860284) +Outpt time (%) = 0.0010848 (0.676979) +Other time (%) = 0.0125751 (7.8476) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.1217 Mbytes +Step Temp PotEng pe Press press + 2013 0 -2213.3373 -2213.3373 -3383.4003 3383.4003 + 2014 5.2217988e-08 -2213.3373 -2213.3373 -3383.4003 3383.4003 +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 = + -2213.33732047 -2213.33732047 -2213.33732047 + Force two-norm initial, final = 0.00894923 0.00894923 + Force max component initial, final = 0.000578473 0.000578473 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185204 (89.7309) +Neigh time (%) = 0 (0) +Comm time (%) = 1.57356e-05 (0.762389) +Outpt time (%) = 0 (0) +Other time (%) = 0.000196218 (9.50676) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.1217 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 0.119812 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.80835 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 0.0466728 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2027.78167677 -2213.25219424 -2213.26583145 + 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 (%) = 0.162136 (347.389) +Neigh time (%) = 0.00343919 (7.36872) +Comm time (%) = 0.000920057 (1.97129) +Outpt time (%) = 0.000331879 (0.711075) +Other time (%) = -0.120154 (-257.44) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 5.61761 Mbytes +Step Temp PotEng pe Press press + 1900 0 -2213.2325 -2213.2325 -3383.8766 3383.8766 + 1910 0.025474245 -2213.234 -2213.234 -3384.6993 3384.6993 + 1920 0.25566995 -2213.2463 -2213.2463 -3390.8996 3390.8996 + 1930 0.0015969433 -2213.2811 -2213.2811 -3389.5363 3389.5363 + 1940 0.001614484 -2213.2885 -2213.2885 -3391.1594 3391.1594 + 1950 0.10125518 -2213.2936 -2213.2936 -3387.4476 3387.4476 + 1960 0.0060243056 -2213.3098 -2213.3098 -3387.0436 3387.0436 + 1970 0.0063560026 -2213.3118 -2213.3118 -3385.9365 3385.9365 + 1980 0.087928126 -2213.3171 -2213.3171 -3385.3144 3385.3144 + 1990 0.27343544 -2213.3359 -2213.3359 -3381.315 3381.315 + 2000 0.0011821166 -2213.336 -2213.336 -3383.4474 3383.4474 + 2010 0.00070341138 -2213.3361 -2213.3361 -3383.45 3383.45 + 2020 0.0072328116 -2213.3365 -2213.3365 -3383.4339 3383.4339 + 2030 9.5152985e-05 -2213.3373 -2213.3373 -3383.3902 3383.3902 + 2040 0.00019231615 -2213.3373 -2213.3373 -3383.4042 3383.4042 + 2050 0.001386137 -2213.3374 -2213.3374 -3383.3846 3383.3846 + 2060 8.0763769e-06 -2213.3374 -2213.3374 -3383.3795 3383.3795 + 2070 2.430109e-06 -2213.3374 -2213.3374 -3383.3895 3383.3895 + 2074 7.4927321e-06 -2213.3374 -2213.3374 -3383.389 3383.389 +Loop time of 0.171854 on 1 procs for 174 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.23252773 -2213.33738316 -2213.33738323 + Force two-norm initial, final = 0.565454 0.00263471 + Force max component initial, final = 0.0740596 0.000179986 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 174 174 + +Pair time (%) = 0.1546 (89.9601) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00145626 (0.847384) +Outpt time (%) = 0.00119257 (0.693944) +Other time (%) = 0.014605 (8.49853) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.61761 Mbytes +Step Temp PotEng pe Press press + 2074 0 -2213.3374 -2213.3374 -3383.3891 3383.3891 + 2075 4.5259997e-09 -2213.3374 -2213.3374 -3383.3891 3383.3891 +Loop time of 0.00212312 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738323 -2213.33738323 -2213.33738323 + Force two-norm initial, final = 0.00263471 0.00263471 + Force max component initial, final = 0.000179986 0.000179986 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00190496 (89.7249) +Neigh time (%) = 0 (0) +Comm time (%) = 1.62125e-05 (0.763616) +Outpt time (%) = 0 (0) +Other time (%) = 0.000201941 (9.51151) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.61761 Mbytes +Step Temp PotEng pe Press press + 1800 2251.7723 -2025.6161 -2025.6161 15018.358 -15018.358 +Memory usage per processor = 4.12988 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 14545.602 -14545.602 + 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 0.123525 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 4.81652 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 0.045619 on 1 procs for 19 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2040.45305639 -2213.20940644 -2213.22614685 + 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 (%) = 0.164789 (361.229) +Neigh time (%) = 0.00357294 (7.83213) +Comm time (%) = 0.000858068 (1.88094) +Outpt time (%) = 0.000341654 (0.748929) +Other time (%) = -0.123943 (-271.691) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes +Step Temp PotEng pe Press press + 1850 0 -2213.3045 -2213.3045 -3397.6576 3397.6576 + 1860 0.012509332 -2213.3053 -2213.3053 -3395.982 3395.982 + 1870 0.11029086 -2213.3108 -2213.3108 -3383.1825 3383.1825 + 1880 0.29432279 -2213.3274 -2213.3274 -3389.6284 3389.6284 + 1890 0.091314095 -2213.333 -2213.333 -3388.6071 3388.6071 + 1900 0.00012474056 -2213.3345 -2213.3345 -3388.2262 3388.2262 + 1910 0.012921813 -2213.3352 -2213.3352 -3381.791 3381.791 + 1920 0.030108157 -2213.337 -2213.337 -3386.6434 3386.6434 + 1930 0.0027256778 -2213.3371 -2213.3371 -3383.9274 3383.9274 + 1940 7.0189581e-06 -2213.3373 -2213.3373 -3383.6174 3383.6174 + 1950 0.00031216202 -2213.3373 -2213.3373 -3383.3245 3383.3245 + 1960 0.0014756548 -2213.3373 -2213.3373 -3383.4673 3383.4673 + 1970 0.00014273091 -2213.3373 -2213.3373 -3382.8754 3382.8754 + 1975 0.0028409369 -2213.3374 -2213.3374 -3383.3797 3383.3797 +Loop time of 0.127988 on 1 procs for 125 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.3045479 -2213.33737397 -2213.33738189 + Force two-norm initial, final = 0.399574 0.00683398 + Force max component initial, final = 0.0884404 0.000466123 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 125 125 + +Pair time (%) = 0.114753 (89.6595) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00103855 (0.811444) +Outpt time (%) = 0.000894547 (0.698929) +Other time (%) = 0.0113015 (8.83013) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.62579 Mbytes +Step Temp PotEng pe Press press + 1975 0 -2213.3374 -2213.3374 -3383.3992 3383.3992 + 1976 3.0450618e-08 -2213.3374 -2213.3374 -3383.3992 3383.3992 +Loop time of 0.00218081 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738189 -2213.33738189 -2213.33738189 + Force two-norm initial, final = 0.00683398 0.00683398 + Force max component initial, final = 0.000466123 0.000466123 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00193381 (88.6739) +Neigh time (%) = 0 (0) +Comm time (%) = 1.69277e-05 (0.776211) +Outpt time (%) = 0 (0) +Other time (%) = 0.000230074 (10.5499) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.62579 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 0.123075 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.31244 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 0.044199 on 1 procs for 20 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2029.11430569 -2213.26611318 -2213.27987897 + Force two-norm initial, final = 68.8161 1.09634 + Force max component initial, final = 7.08451 0.107427 + Final line search alpha, max atom move = 0.0253616 0.00272451 + Iterations, force evaluations = 20 35 + +Pair time (%) = 0.16281 (368.357) +Neigh time (%) = 0.0035851 (8.11127) +Comm time (%) = 0.000924826 (2.09241) +Outpt time (%) = 0.000332117 (0.751413) +Other time (%) = -0.123453 (-279.312) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 5.1217 Mbytes +Step Temp PotEng pe Press press + 1900 0 -2213.3045 -2213.3045 -3397.6576 3397.6576 + 1910 0.01258165 -2213.3053 -2213.3053 -3395.9787 3395.9787 + 1920 0.11797569 -2213.3109 -2213.3109 -3382.9893 3382.9893 + 1930 0.00048820273 -2213.3266 -2213.3266 -3391.3489 3391.3489 + 1940 0.00073259693 -2213.3279 -2213.3279 -3382.4623 3382.4623 + 1950 0.022604304 -2213.3291 -2213.3291 -3385.5264 3385.5264 + 1960 0.091044766 -2213.3349 -2213.3349 -3384.3925 3384.3925 + 1970 0.00040566409 -2213.3351 -2213.3351 -3383.0154 3383.0154 + 1980 0.0073206401 -2213.3356 -2213.3356 -3384.0345 3384.0345 + 1990 0.0019854753 -2213.336 -2213.336 -3383.6461 3383.6461 + 2000 0.0010208965 -2213.3361 -2213.3361 -3383.5573 3383.5573 + 2010 0.0078975628 -2213.3366 -2213.3366 -3383.6563 3383.6563 + 2020 4.2198688e-06 -2213.337 -2213.337 -3383.5936 3383.5936 + 2030 6.2921226e-06 -2213.3371 -2213.3371 -3383.3808 3383.3808 + 2040 0.00035924857 -2213.3371 -2213.3371 -3383.4363 3383.4363 + 2050 0.0023806369 -2213.3372 -2213.3372 -3383.3632 3383.3632 + 2060 6.0782174e-07 -2213.3374 -2213.3374 -3383.427 3383.427 + 2065 2.2974437e-05 -2213.3374 -2213.3374 -3383.4013 3383.4013 +Loop time of 0.167044 on 1 procs for 165 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.3045479 -2213.33736302 -2213.33736336 + Force two-norm initial, final = 0.399574 0.00549199 + Force max component initial, final = 0.0884404 0.000331624 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 165 165 + +Pair time (%) = 0.151767 (90.8541) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00136209 (0.815404) +Outpt time (%) = 0.00108075 (0.646985) +Other time (%) = 0.0128348 (7.68347) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.1217 Mbytes +Step Temp PotEng pe Press press + 2065 0 -2213.3374 -2213.3374 -3383.4015 3383.4015 + 2066 1.9665656e-08 -2213.3374 -2213.3374 -3383.4015 3383.4015 +Loop time of 0.00224495 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33736336 -2213.33736336 -2213.33736336 + Force two-norm initial, final = 0.00549199 0.00549199 + Force max component initial, final = 0.000331624 0.000331624 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00202489 (90.1975) +Neigh time (%) = 0 (0) +Comm time (%) = 1.78814e-05 (0.796517) +Outpt time (%) = 0 (0) +Other time (%) = 0.000202179 (9.00595) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.1217 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 0.123272 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.80835 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 0.0498719 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 = 0.0499458 0.00527259 + Iterations, force evaluations = 21 41 + +Pair time (%) = 0.168669 (338.203) +Neigh time (%) = 0.00359201 (7.20248) +Comm time (%) = 0.000957489 (1.9199) +Outpt time (%) = 0.000342131 (0.686019) +Other time (%) = -0.123688 (-248.012) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 5.61761 Mbytes +Step Temp PotEng pe Press press + 1950 0 -2213.3045 -2213.3045 -3397.6576 3397.6576 + 1960 0.012582158 -2213.3053 -2213.3053 -3395.9786 3395.9786 + 1970 0.11776621 -2213.3109 -2213.3109 -3382.9941 3382.9941 + 1980 0.0004868638 -2213.3266 -2213.3266 -3391.3182 3391.3182 + 1990 0.00072952706 -2213.3279 -2213.3279 -3382.4676 3382.4676 + 2000 0.02241345 -2213.3291 -2213.3291 -3385.5163 3385.5163 + 2010 0.091741775 -2213.3349 -2213.3349 -3384.432 3384.432 + 2020 0.000403446 -2213.3351 -2213.3351 -3382.9954 3382.9954 + 2030 0.0073344487 -2213.3356 -2213.3356 -3384.0344 3384.0344 + 2040 0.0018413035 -2213.336 -2213.336 -3383.6467 3383.6467 + 2050 0.00019925439 -2213.3365 -2213.3365 -3383.2759 3383.2759 + 2060 0.0043932697 -2213.3368 -2213.3368 -3383.3449 3383.3449 + 2070 3.3804855e-06 -2213.3371 -2213.3371 -3383.3639 3383.3639 + 2080 0.00051511369 -2213.3372 -2213.3372 -3383.4563 3383.4563 + 2090 0.0025049713 -2213.3373 -2213.3373 -3383.5165 3383.5165 + 2100 5.6060077e-05 -2213.3374 -2213.3374 -3383.4809 3383.4809 + 2102 8.573268e-05 -2213.3374 -2213.3374 -3383.3954 3383.3954 +Loop time of 0.153871 on 1 procs for 152 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.3045479 -2213.3373786 -2213.33737895 + Force two-norm initial, final = 0.399574 0.00360738 + Force max component initial, final = 0.0884404 0.000226998 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 152 152 + +Pair time (%) = 0.139884 (90.9099) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00127029 (0.825558) +Outpt time (%) = 0.0010097 (0.656201) +Other time (%) = 0.0117071 (7.60836) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.61761 Mbytes +Step Temp PotEng pe Press press + 2102 0 -2213.3374 -2213.3374 -3383.396 3383.396 + 2103 8.4846278e-09 -2213.3374 -2213.3374 -3383.396 3383.396 +Loop time of 0.00206804 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737895 -2213.33737895 -2213.33737895 + Force two-norm initial, final = 0.00360738 0.00360738 + Force max component initial, final = 0.000226998 0.000226998 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.0018549 (89.6933) +Neigh time (%) = 0 (0) +Comm time (%) = 1.71661e-05 (0.830067) +Outpt time (%) = 0 (0) +Other time (%) = 0.00019598 (9.4766) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.61761 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 0.125179 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.30426 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 0.0426149 on 1 procs for 20 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2028.17233083 -2213.18820739 -2213.20642055 + 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 (%) = 0.163367 (383.355) +Neigh time (%) = 0.0036304 (8.51908) +Comm time (%) = 0.000835419 (1.96039) +Outpt time (%) = 0.00033617 (0.788855) +Other time (%) = -0.125554 (-294.623) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 6.11352 Mbytes +Step Temp PotEng pe Press press + 2000 0 -2213.3045 -2213.3045 -3397.6576 3397.6576 + 2010 0.012577007 -2213.3053 -2213.3053 -3395.9789 3395.9789 + 2020 0.11710939 -2213.3109 -2213.3109 -3383.011 3383.011 + 2030 0.00048825121 -2213.3266 -2213.3266 -3391.3415 3391.3415 + 2040 0.00046346756 -2213.3282 -2213.3282 -3380.7068 3380.7068 + 2050 0.023218103 -2213.3294 -2213.3294 -3386.3356 3386.3356 + 2060 0.0019071422 -2213.3321 -2213.3321 -3383.0691 3383.0691 + 2070 0.029306801 -2213.334 -2213.334 -3383.062 3383.062 + 2080 9.1000327e-05 -2213.3346 -2213.3346 -3384.4088 3384.4088 + 2090 0.0052134226 -2213.3349 -2213.3349 -3383.2858 3383.2858 + 2100 0.025348399 -2213.3365 -2213.3365 -3382.8533 3382.8533 + 2110 0.0001047405 -2213.3373 -2213.3373 -3382.1424 3382.1424 + 2120 3.9504633e-05 -2213.3373 -2213.3373 -3383.7082 3383.7082 + 2130 7.8923352e-06 -2213.3373 -2213.3373 -3383.2893 3383.2893 + 2140 0.00017512462 -2213.3373 -2213.3373 -3383.4335 3383.4335 + 2150 0.00085867249 -2213.3373 -2213.3373 -3383.3731 3383.3731 + 2160 9.6881847e-07 -2213.3374 -2213.3374 -3383.3976 3383.3976 + 2170 3.1269136e-05 -2213.3374 -2213.3374 -3383.4005 3383.4005 + 2171 3.9721544e-05 -2213.3374 -2213.3374 -3383.3995 3383.3995 +Loop time of 0.166175 on 1 procs for 171 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.3045479 -2213.33738132 -2213.33738183 + Force two-norm initial, final = 0.399574 0.00295597 + Force max component initial, final = 0.0884404 0.000200366 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 171 171 + +Pair time (%) = 0.150536 (90.5888) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00140452 (0.845208) +Outpt time (%) = 0.0011394 (0.685665) +Other time (%) = 0.0130951 (7.88034) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 6.11352 Mbytes +Step Temp PotEng pe Press press + 2171 0 -2213.3374 -2213.3374 -3383.3998 3383.3998 + 2172 5.6970525e-09 -2213.3374 -2213.3374 -3383.3998 3383.3998 +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 = + -2213.33738183 -2213.33738183 -2213.33738183 + Force two-norm initial, final = 0.00295597 0.00295597 + Force max component initial, final = 0.000200366 0.000200366 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185394 (89.7403) +Neigh time (%) = 0 (0) +Comm time (%) = 1.4782e-05 (0.715522) +Outpt time (%) = 0 (0) +Other time (%) = 0.000197172 (9.54414) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 6.11352 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 0.118181 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.80017 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 0.0454018 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2027.46058535 -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 (%) = 0.159328 (350.928) +Neigh time (%) = 0.00342751 (7.54927) +Comm time (%) = 0.000854492 (1.88207) +Outpt time (%) = 0.000328064 (0.722579) +Other time (%) = -0.118536 (-261.082) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 6.60943 Mbytes +Step Temp PotEng pe Press press + 2050 0 -2213.3045 -2213.3045 -3397.6576 3397.6576 + 2060 0.01257795 -2213.3053 -2213.3053 -3395.9788 3395.9788 + 2070 0.1175054 -2213.3109 -2213.3109 -3383.0022 3383.0022 + 2080 0.00048423328 -2213.3266 -2213.3266 -3391.2926 3391.2926 + 2090 0.00073109252 -2213.3279 -2213.3279 -3382.4854 3382.4854 + 2100 0.022401775 -2213.3291 -2213.3291 -3385.5123 3385.5123 + 2110 0.092885543 -2213.3349 -2213.3349 -3384.4681 3384.4681 + 2120 0.00040446261 -2213.3351 -2213.3351 -3382.973 3382.973 + 2130 0.0072973283 -2213.3356 -2213.3356 -3384.0572 3384.0572 + 2140 0.0018741488 -2213.336 -2213.336 -3383.6496 3383.6496 + 2150 0.00097839441 -2213.3361 -2213.3361 -3383.56 3383.56 + 2160 0.0080507798 -2213.3366 -2213.3366 -3383.6623 3383.6623 + 2170 0.00049564078 -2213.3373 -2213.3373 -3383.5021 3383.5021 + 2180 2.7506178e-06 -2213.3373 -2213.3373 -3383.5173 3383.5173 + 2190 2.4911521e-07 -2213.3373 -2213.3373 -3383.3677 3383.3677 + 2200 4.2610404e-05 -2213.3373 -2213.3373 -3383.3935 3383.3935 + 2210 0.00033680065 -2213.3373 -2213.3373 -3383.3758 3383.3758 + 2213 0.00049924327 -2213.3374 -2213.3374 -3383.3909 3383.3909 +Loop time of 0.158592 on 1 procs for 163 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.3045479 -2213.33735797 -2213.33736284 + Force two-norm initial, final = 0.399574 0.00561522 + Force max component initial, final = 0.0884404 0.000357012 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 163 163 + +Pair time (%) = 0.143466 (90.4623) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00132322 (0.834356) +Outpt time (%) = 0.00105596 (0.665831) +Other time (%) = 0.0127468 (8.03748) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 6.60943 Mbytes +Step Temp PotEng pe Press press + 2213 0 -2213.3374 -2213.3374 -3383.3944 3383.3944 + 2214 2.0558068e-08 -2213.3374 -2213.3374 -3383.3944 3383.3944 +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 = + -2213.33736284 -2213.33736284 -2213.33736284 + Force two-norm initial, final = 0.00561522 0.00561522 + Force max component initial, final = 0.000357012 0.000357012 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185299 (89.3025) +Neigh time (%) = 0 (0) +Comm time (%) = 1.71661e-05 (0.827301) +Outpt time (%) = 0 (0) +Other time (%) = 0.000204802 (9.87016) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 6.60943 Mbytes +Step Temp PotEng pe Press press + 1900 2330.5769 -2029.1143 -2029.1143 13859.203 -13859.203 +Memory usage per processor = 4.12988 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 0.118744 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 4.81652 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 0.039655 on 1 procs for 19 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2027.428723 -2213.23816186 -2213.25647359 + 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 (%) = 0.154993 (390.853) +Neigh time (%) = 0.00272703 (6.8769) +Comm time (%) = 0.000790596 (1.99369) +Outpt time (%) = 0.000329018 (0.829701) +Other time (%) = -0.119184 (-300.554) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 4.62579 Mbytes +Step Temp PotEng pe Press press + 1950 0 -2213.2799 -2213.2799 -3383.5967 3383.5967 + 1960 0.089798993 -2213.2851 -2213.2851 -3384.0482 3384.0482 + 1970 0.35054602 -2213.3041 -2213.3041 -3386.5657 3386.5657 + 1980 0.38139505 -2213.3166 -2213.3166 -3380.904 3380.904 + 1990 0.00141808 -2213.328 -2213.328 -3383.2025 3383.2025 + 2000 0.030463902 -2213.3306 -2213.3306 -3384.6769 3384.6769 + 2010 0.19512733 -2213.3342 -2213.3342 -3382.1905 3382.1905 + 2020 0.033860954 -2213.3355 -2213.3355 -3383.3394 3383.3394 + 2030 0.00057221629 -2213.3358 -2213.3358 -3383.4396 3383.4396 + 2040 0.0032483579 -2213.3361 -2213.3361 -3383.6084 3383.6084 + 2050 0.02371863 -2213.3365 -2213.3365 -3383.3167 3383.3167 + 2060 0.00076148846 -2213.3369 -2213.3369 -3383.3801 3383.3801 + 2070 0.0026283471 -2213.337 -2213.337 -3383.4236 3383.4236 + 2080 0.0025801338 -2213.3368 -2213.3368 -3383.1589 3383.1589 + 2090 0.0045004557 -2213.3373 -2213.3373 -3383.3335 3383.3335 + 2100 0.00053098031 -2213.3374 -2213.3374 -3383.3908 3383.3908 + 2110 4.0479124e-05 -2213.3374 -2213.3374 -3383.3971 3383.3971 + 2115 5.3657591e-05 -2213.3374 -2213.3374 -3383.3922 3383.3922 +Loop time of 0.15833 on 1 procs for 165 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.27987897 -2213.33735967 -2213.33735989 + Force two-norm initial, final = 1.09634 0.00819699 + Force max component initial, final = 0.107427 0.000627407 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 165 165 + +Pair time (%) = 0.14494 (91.5428) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00135565 (0.856217) +Outpt time (%) = 0.00105953 (0.669192) +Other time (%) = 0.0109751 (6.9318) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.62579 Mbytes +Step Temp PotEng pe Press press + 2115 0 -2213.3374 -2213.3374 -3383.3925 3383.3925 + 2116 4.3808385e-08 -2213.3374 -2213.3374 -3383.3925 3383.3925 +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 = + -2213.33735989 -2213.33735989 -2213.33735989 + Force two-norm initial, final = 0.00819699 0.00819699 + Force max component initial, final = 0.000627407 0.000627407 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185084 (89.6317) +Neigh time (%) = 0 (0) +Comm time (%) = 1.69277e-05 (0.819767) +Outpt time (%) = 0 (0) +Other time (%) = 0.000197172 (9.54855) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.62579 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 13526.515 -13526.515 + 2000 2375.3325 -2026.0551 -2026.0551 14328.201 -14328.201 +Loop time of 0.118187 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.31244 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 0.0416911 on 1 procs for 20 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2026.05508127 -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 (%) = 0.155724 (373.519) +Neigh time (%) = 0.00340915 (8.17717) +Comm time (%) = 0.000827312 (1.98439) +Outpt time (%) = 0.000326872 (0.784033) +Other time (%) = -0.118596 (-284.465) + +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 = 5.1217 Mbytes +Step Temp PotEng pe Press press + 2000 0 -2213.2799 -2213.2799 -3383.5967 3383.5967 + 2010 0.089526045 -2213.2851 -2213.2851 -3384.0492 3384.0492 + 2020 0.33679048 -2213.304 -2213.304 -3386.658 3386.658 + 2030 0.3871429 -2213.3168 -2213.3168 -3380.9085 3380.9085 + 2040 0.0017170298 -2213.3276 -2213.3276 -3382.8618 3382.8618 + 2050 0.033419894 -2213.3305 -2213.3305 -3384.7078 3384.7078 + 2060 0.023866008 -2213.3319 -2213.3319 -3384.1273 3384.1273 + 2070 0.035501457 -2213.3332 -2213.3332 -3384.0082 3384.0082 + 2080 0.00012941843 -2213.3353 -2213.3353 -3383.7088 3383.7088 + 2090 0.0041361153 -2213.3356 -2213.3356 -3383.4212 3383.4212 + 2100 0.0267792 -2213.3365 -2213.3365 -3383.1166 3383.1166 + 2110 0.00053106292 -2213.3367 -2213.3367 -3383.5092 3383.5092 + 2120 0.0029813728 -2213.3369 -2213.3369 -3383.4207 3383.4207 + 2130 0.0019540947 -2213.3369 -2213.3369 -3383.489 3383.489 + 2140 0.0032204501 -2213.3373 -2213.3373 -3383.4041 3383.4041 + 2150 0.00038263397 -2213.3373 -2213.3373 -3383.3968 3383.3968 + 2159 2.7004657e-05 -2213.3373 -2213.3373 -3383.3949 3383.3949 +Loop time of 0.153496 on 1 procs for 159 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.27987897 -2213.33734307 -2213.33734345 + Force two-norm initial, final = 1.09634 0.00938811 + Force max component initial, final = 0.107427 0.000719439 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 159 159 + +Pair time (%) = 0.13966 (90.9863) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00131273 (0.855223) +Outpt time (%) = 0.00100398 (0.654076) +Other time (%) = 0.011519 (7.5044) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.1217 Mbytes +Step Temp PotEng pe Press press + 2159 0 -2213.3373 -2213.3373 -3383.3951 3383.3951 + 2160 5.7465197e-08 -2213.3373 -2213.3373 -3383.3951 3383.3951 +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 = + -2213.33734345 -2213.33734345 -2213.33734345 + Force two-norm initial, final = 0.00938811 0.00938811 + Force max component initial, final = 0.000719439 0.000719439 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00198722 (90.4504) +Neigh time (%) = 0 (0) +Comm time (%) = 1.78814e-05 (0.81389) +Outpt time (%) = 0 (0) +Other time (%) = 0.000191927 (8.73576) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.1217 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 0.11821 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.80835 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 0.041703 on 1 procs for 20 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2026.09120485 -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 (%) = 0.155892 (373.815) +Neigh time (%) = 0.00341225 (8.18226) +Comm time (%) = 0.000826359 (1.98153) +Outpt time (%) = 0.000324965 (0.779236) +Other time (%) = -0.118752 (-284.758) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 5.61761 Mbytes +Step Temp PotEng pe Press press + 2050 0 -2213.2799 -2213.2799 -3383.5967 3383.5967 + 2060 0.089480995 -2213.2851 -2213.2851 -3384.0493 3384.0493 + 2070 0.33703029 -2213.304 -2213.304 -3386.655 3386.655 + 2080 0.38501584 -2213.3169 -2213.3169 -3380.9459 3380.9459 + 2090 0.0017233146 -2213.3275 -2213.3275 -3382.868 3382.868 + 2100 0.00016532547 -2213.331 -2213.331 -3384.8291 3384.8291 + 2110 0.013266819 -2213.3318 -2213.3318 -3384.2262 3384.2262 + 2120 0.037531307 -2213.3337 -2213.3337 -3383.7845 3383.7845 + 2130 0.011084682 -2213.3367 -2213.3367 -3383.3758 3383.3758 + 2140 0.0016642793 -2213.3368 -2213.3368 -3383.4139 3383.4139 + 2150 0.00049804307 -2213.337 -2213.337 -3383.3952 3383.3952 + 2160 0.0011252515 -2213.3372 -2213.3372 -3383.3959 3383.3959 + 2170 0.0017296371 -2213.3372 -2213.3372 -3383.3828 3383.3828 + 2180 2.0592922e-05 -2213.3373 -2213.3373 -3383.4107 3383.4107 + 2190 0.00019775981 -2213.3373 -2213.3373 -3383.4016 3383.4016 + 2200 0.0011653035 -2213.3373 -2213.3373 -3383.3818 3383.3818 + 2210 7.5589841e-05 -2213.3374 -2213.3374 -3383.3907 3383.3907 + 2212 0.00016582621 -2213.3374 -2213.3374 -3383.3931 3383.3931 +Loop time of 0.156412 on 1 procs for 162 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.27987897 -2213.33737527 -2213.33737742 + Force two-norm initial, final = 1.09634 0.00973849 + Force max component initial, final = 0.107427 0.00063591 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 162 162 + +Pair time (%) = 0.142341 (91.004) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00131559 (0.841109) +Outpt time (%) = 0.00105691 (0.675722) +Other time (%) = 0.0116982 (7.47913) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.61761 Mbytes +Step Temp PotEng pe Press press + 2212 0 -2213.3374 -2213.3374 -3383.3942 3383.3942 + 2213 6.1834731e-08 -2213.3374 -2213.3374 -3383.3942 3383.3942 +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 = + -2213.33737742 -2213.33737742 -2213.33737742 + Force two-norm initial, final = 0.00973849 0.00973849 + Force max component initial, final = 0.00063591 0.00063591 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00184989 (89.5441) +Neigh time (%) = 0 (0) +Comm time (%) = 1.78814e-05 (0.865551) +Outpt time (%) = 0 (0) +Other time (%) = 0.000198126 (9.59031) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.61761 Mbytes +Step Temp PotEng pe Press press + 1950 2293.0247 -2027.4287 -2027.4287 14233.349 -14233.349 +Memory usage per processor = 4.12988 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 0.117715 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 4.81652 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 0.0524771 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2031.65019106 -2213.25849857 -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 0.00289394 + Iterations, force evaluations = 21 46 + +Pair time (%) = 0.166555 (317.387) +Neigh time (%) = 0.00271487 (5.17344) +Comm time (%) = 0.000901461 (1.71782) +Outpt time (%) = 0.000334978 (0.638332) +Other time (%) = -0.11803 (-224.916) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes +Step Temp PotEng pe Press press + 2000 0 -2213.2565 -2213.2565 -3397.7829 3397.7829 + 2010 0.0402204 -2213.2588 -2213.2588 -3396.7723 3396.7723 + 2020 0.20962112 -2213.2703 -2213.2703 -3388.3432 3388.3432 + 2030 0.54795713 -2213.2971 -2213.2971 -3388.5408 3388.5408 + 2040 0.65353303 -2213.3323 -2213.3323 -3377.6178 3377.6178 + 2050 0.00027749426 -2213.3349 -2213.3349 -3383.9306 3383.9306 + 2060 0.005497323 -2213.3352 -2213.3352 -3383.1332 3383.1332 + 2070 0.024055062 -2213.3364 -2213.3364 -3383.5303 3383.5303 + 2080 0.00066007129 -2213.3366 -2213.3366 -3382.5348 3382.5348 + 2090 0.00035210996 -2213.3372 -2213.3372 -3383.6694 3383.6694 + 2100 0.00056169628 -2213.3372 -2213.3372 -3383.2918 3383.2918 + 2110 0.00051869862 -2213.3373 -2213.3373 -3383.4892 3383.4892 + 2120 9.6887919e-06 -2213.3373 -2213.3373 -3383.4638 3383.4638 + 2130 0.00020183448 -2213.3373 -2213.3373 -3383.3809 3383.3809 + 2132 0.00043240251 -2213.3374 -2213.3374 -3383.414 3383.414 +Loop time of 0.127276 on 1 procs for 132 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.25647359 -2213.33735031 -2213.33735341 + Force two-norm initial, final = 0.728571 0.00943189 + Force max component initial, final = 0.0742721 0.000681707 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 132 132 + +Pair time (%) = 0.116164 (91.2694) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00108004 (0.848577) +Outpt time (%) = 0.000867367 (0.681484) +Other time (%) = 0.00916457 (7.20054) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.62579 Mbytes +Step Temp PotEng pe Press press + 2132 0 -2213.3374 -2213.3374 -3383.417 3383.417 + 2133 5.8002403e-08 -2213.3374 -2213.3374 -3383.417 3383.417 +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 = + -2213.33735341 -2213.33735341 -2213.33735341 + Force two-norm initial, final = 0.00943189 0.00943189 + Force max component initial, final = 0.000681707 0.000681707 + 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 (%) = 1.69277e-05 (0.815811) +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 = 4.62579 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 0.118284 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.31244 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 0.0418019 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 = 0.0576956 0.00416645 + Iterations, force evaluations = 20 34 + +Pair time (%) = 0.1559 (372.95) +Neigh time (%) = 0.00342107 (8.184) +Comm time (%) = 0.000842333 (2.01506) +Outpt time (%) = 0.000334978 (0.801346) +Other time (%) = -0.118697 (-283.95) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 5.1217 Mbytes +Step Temp PotEng pe Press press + 2050 0 -2213.2565 -2213.2565 -3397.7829 3397.7829 + 2060 0.040185913 -2213.2588 -2213.2588 -3396.7728 3396.7728 + 2070 0.20792304 -2213.2703 -2213.2703 -3388.3771 3388.3771 + 2080 0.5581865 -2213.2974 -2213.2974 -3388.4279 3388.4279 + 2090 0.70070894 -2213.3324 -2213.3324 -3377.5344 3377.5344 + 2100 0.00028634356 -2213.335 -2213.335 -3383.9311 3383.9311 + 2110 0.0053384847 -2213.3353 -2213.3353 -3383.1184 3383.1184 + 2120 0.025776366 -2213.3365 -2213.3365 -3383.4063 3383.4063 + 2130 0.00014035609 -2213.3371 -2213.3371 -3383.4382 3383.4382 + 2140 0.0013868839 -2213.3372 -2213.3372 -3383.4745 3383.4745 + 2150 0.00046597722 -2213.3373 -2213.3373 -3383.4135 3383.4135 + 2159 9.0614671e-05 -2213.3373 -2213.3373 -3383.4108 3383.4108 +Loop time of 0.108774 on 1 procs for 109 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.25647359 -2213.33731674 -2213.33731774 + Force two-norm initial, final = 0.728571 0.00944359 + Force max component initial, final = 0.0742721 0.000722584 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 109 109 + +Pair time (%) = 0.0990951 (91.1019) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00090003 (0.827432) +Outpt time (%) = 0.000680208 (0.625341) +Other time (%) = 0.0080986 (7.44535) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.1217 Mbytes +Step Temp PotEng pe Press press + 2159 0 -2213.3373 -2213.3373 -3383.4114 3383.4114 + 2160 5.8146453e-08 -2213.3373 -2213.3373 -3383.4114 3383.4114 +Loop time of 0.00225782 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33731774 -2213.33731774 -2213.33731774 + Force two-norm initial, final = 0.00944359 0.00944359 + Force max component initial, final = 0.000722584 0.000722584 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00204301 (90.4857) +Neigh time (%) = 0 (0) +Comm time (%) = 1.62125e-05 (0.718057) +Outpt time (%) = 0 (0) +Other time (%) = 0.000198603 (8.7962) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.1217 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 0.121052 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.80835 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 0.0428419 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 (%) = 0.159572 (372.467) +Neigh time (%) = 0.00351381 (8.20181) +Comm time (%) = 0.000887632 (2.07188) +Outpt time (%) = 0.000361919 (0.844779) +Other time (%) = -0.121494 (-283.586) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 5.61761 Mbytes +Step Temp PotEng pe Press press + 2100 0 -2213.2565 -2213.2565 -3397.7829 3397.7829 + 2110 0.040169377 -2213.2588 -2213.2588 -3396.773 3396.773 + 2120 0.20792901 -2213.2703 -2213.2703 -3388.3831 3388.3831 + 2130 0.55764992 -2213.2975 -2213.2975 -3388.3819 3388.3819 + 2140 0.70919413 -2213.3324 -2213.3324 -3377.5435 3377.5435 + 2150 0.00028111012 -2213.335 -2213.335 -3383.9212 3383.9212 + 2160 0.0052447167 -2213.3353 -2213.3353 -3383.1227 3383.1227 + 2170 0.026323491 -2213.3365 -2213.3365 -3383.3596 3383.3596 + 2180 0.00018182839 -2213.3371 -2213.3371 -3383.3829 3383.3829 + 2190 0.0014748023 -2213.3372 -2213.3372 -3383.5115 3383.5115 + 2200 0.00049367433 -2213.3373 -2213.3373 -3383.4133 3383.4133 + 2208 7.4582553e-05 -2213.3373 -2213.3373 -3383.4109 3383.4109 +Loop time of 0.106914 on 1 procs for 108 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.25647359 -2213.33731862 -2213.33731957 + Force two-norm initial, final = 0.728571 0.00986238 + Force max component initial, final = 0.0742721 0.000804563 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 108 108 + +Pair time (%) = 0.0974841 (91.1799) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00090003 (0.841826) +Outpt time (%) = 0.000727654 (0.680597) +Other time (%) = 0.00780225 (7.29768) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.61761 Mbytes +Step Temp PotEng pe Press press + 2208 0 -2213.3373 -2213.3373 -3383.4114 3383.4114 + 2209 6.3418029e-08 -2213.3373 -2213.3373 -3383.4114 3383.4114 +Loop time of 0.00212407 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33731957 -2213.33731957 -2213.33731957 + Force two-norm initial, final = 0.00986238 0.00986238 + Force max component initial, final = 0.000804563 0.000804563 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00190401 (89.6397) +Neigh time (%) = 0 (0) +Comm time (%) = 1.62125e-05 (0.763273) +Outpt time (%) = 0 (0) +Other time (%) = 0.000203848 (9.59704) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.61761 Mbytes +Step Temp PotEng pe Press press + 2000 2362.8664 -2031.6502 -2031.6502 15501.034 -15501.034 +Memory usage per processor = 4.12988 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 0.121296 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 4.81652 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 0.0520129 on 1 procs for 20 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2023.80198714 -2213.25373538 -2213.27206662 + Force two-norm initial, final = 70.2811 0.382241 + Force max component initial, final = 5.8956 0.0342369 + Final line search alpha, max atom move = 0.0625 0.00213981 + Iterations, force evaluations = 20 43 + +Pair time (%) = 0.168869 (324.668) +Neigh time (%) = 0.00350714 (6.74282) +Comm time (%) = 0.000915289 (1.75973) +Outpt time (%) = 0.000330925 (0.636236) +Other time (%) = -0.12161 (-233.807) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes +Step Temp PotEng pe Press press + 2050 0 -2213.2798 -2213.2798 -3389.2266 3389.2266 + 2060 0.015140077 -2213.2807 -2213.2807 -3389.174 3389.174 + 2070 0.11182648 -2213.287 -2213.287 -3388.4167 3388.4167 + 2080 0.42646189 -2213.309 -2213.309 -3383.4309 3383.4309 + 2090 0.21983114 -2213.3345 -2213.3345 -3381.4957 3381.4957 + 2100 8.5472427e-05 -2213.3358 -2213.3358 -3382.831 3382.831 + 2110 0.0063213538 -2213.3362 -2213.3362 -3383.422 3383.422 + 2120 0.01483246 -2213.3369 -2213.3369 -3383.176 3383.176 + 2130 0.00016721498 -2213.3371 -2213.3371 -3383.2343 3383.2343 + 2140 0.0011428101 -2213.3372 -2213.3372 -3383.6062 3383.6062 + 2150 0.00059660355 -2213.3373 -2213.3373 -3383.7276 3383.7276 + 2160 0.00028055067 -2213.3373 -2213.3373 -3383.3542 3383.3542 + 2168 0.00055182581 -2213.3373 -2213.3373 -3383.3891 3383.3891 +Loop time of 0.11694 on 1 procs for 118 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.27981778 -2213.33733697 -2213.33734281 + Force two-norm initial, final = 0.442343 0.00808502 + Force max component initial, final = 0.046303 0.000714869 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 118 118 + +Pair time (%) = 0.106661 (91.2099) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000986814 (0.843864) +Outpt time (%) = 0.000745058 (0.637128) +Other time (%) = 0.00854731 (7.30914) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.62579 Mbytes +Step Temp PotEng pe Press press + 2168 0 -2213.3373 -2213.3373 -3383.3929 3383.3929 + 2169 4.2619723e-08 -2213.3373 -2213.3373 -3383.3929 3383.3929 +Loop time of 0.00209403 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33734281 -2213.33734281 -2213.33734281 + Force two-norm initial, final = 0.00808502 0.00808502 + Force max component initial, final = 0.000714869 0.000714869 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00188971 (90.2425) +Neigh time (%) = 0 (0) +Comm time (%) = 1.57356e-05 (0.751452) +Outpt time (%) = 0 (0) +Other time (%) = 0.000188589 (9.00603) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.62579 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 0.121136 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.31244 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 0.04548 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2025.38936108 -2213.28655773 -2213.29978933 + Force two-norm initial, final = 69.4962 0.501882 + Force max component initial, final = 7.17405 0.0831584 + Final line search alpha, max atom move = 0.0900024 0.00748446 + Iterations, force evaluations = 21 37 + +Pair time (%) = 0.162301 (356.863) +Neigh time (%) = 0.00351214 (7.72239) +Comm time (%) = 0.000855207 (1.8804) +Outpt time (%) = 0.000330687 (0.727103) +Other time (%) = -0.121519 (-267.193) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 5.1217 Mbytes +Step Temp PotEng pe Press press + 2100 0 -2213.2798 -2213.2798 -3389.2266 3389.2266 + 2110 0.015247071 -2213.2807 -2213.2807 -3389.1734 3389.1734 + 2120 0.12217143 -2213.2871 -2213.2871 -3388.3274 3388.3274 + 2130 0.4139416 -2213.3091 -2213.3091 -3383.4812 3383.4812 + 2140 0.1429635 -2213.3343 -2213.3343 -3381.7382 3381.7382 + 2150 0.00013487513 -2213.3353 -2213.3353 -3383.0778 3383.0778 + 2160 0.0055796304 -2213.3356 -2213.3356 -3383.4329 3383.4329 + 2170 0.020101591 -2213.3367 -2213.3367 -3383.2801 3383.2801 + 2180 7.6845271e-05 -2213.3369 -2213.3369 -3383.3498 3383.3498 + 2190 0.0013404791 -2213.337 -2213.337 -3383.5307 3383.5307 + 2200 7.6970372e-05 -2213.3372 -2213.3372 -3383.4713 3383.4713 + 2210 0.00010030954 -2213.3372 -2213.3372 -3383.3773 3383.3773 + 2220 0.00074778874 -2213.3373 -2213.3373 -3383.3885 3383.3885 + 2224 0.0012777487 -2213.3373 -2213.3373 -3383.378 3383.378 +Loop time of 0.124164 on 1 procs for 124 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.27981778 -2213.33730904 -2213.33732305 + Force two-norm initial, final = 0.442343 0.00954409 + Force max component initial, final = 0.046303 0.00079022 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 124 124 + +Pair time (%) = 0.111735 (89.9897) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00102997 (0.829523) +Outpt time (%) = 0.000808477 (0.651137) +Other time (%) = 0.0105908 (8.52969) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.1217 Mbytes +Step Temp PotEng pe Press press + 2224 0 -2213.3373 -2213.3373 -3383.3868 3383.3868 + 2225 5.9390637e-08 -2213.3373 -2213.3373 -3383.3868 3383.3868 +Loop time of 0.00209904 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33732305 -2213.33732305 -2213.33732305 + Force two-norm initial, final = 0.00954409 0.00954409 + Force max component initial, final = 0.00079022 0.00079022 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00188494 (89.8001) +Neigh time (%) = 0 (0) +Comm time (%) = 1.69277e-05 (0.806452) +Outpt time (%) = 0 (0) +Other time (%) = 0.000197172 (9.39346) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.1217 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 0.121117 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.80835 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 0.0464489 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2025.39919702 -2213.29040528 -2213.2995822 + Force two-norm initial, final = 69.4977 0.539456 + Force max component initial, final = 7.17415 0.0621745 + Final line search alpha, max atom move = 0.0625 0.00388591 + Iterations, force evaluations = 21 38 + +Pair time (%) = 0.163239 (351.437) +Neigh time (%) = 0.00348902 (7.51151) +Comm time (%) = 0.000884533 (1.90431) +Outpt time (%) = 0.000334978 (0.721175) +Other time (%) = -0.121499 (-261.574) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 5.61761 Mbytes +Step Temp PotEng pe Press press + 2150 0 -2213.2798 -2213.2798 -3389.2266 3389.2266 + 2160 0.015293866 -2213.2807 -2213.2807 -3389.1731 3389.1731 + 2170 0.12397588 -2213.2872 -2213.2872 -3388.3103 3388.3103 + 2180 0.40345462 -2213.3089 -2213.3089 -3383.5229 3383.5229 + 2190 0.04210966 -2213.3326 -2213.3326 -3383.5431 3383.5431 + 2200 0.014267555 -2213.3334 -2213.3334 -3383.4702 3383.4702 + 2210 0.00017537298 -2213.3361 -2213.3361 -3383.4039 3383.4039 + 2220 0.00074141988 -2213.3362 -2213.3362 -3383.5631 3383.5631 + 2230 0.0065774374 -2213.3366 -2213.3366 -3383.4722 3383.4722 + 2240 4.5284455e-06 -2213.337 -2213.337 -3383.4404 3383.4404 + 2250 0.00067489139 -2213.337 -2213.337 -3383.4185 3383.4185 + 2260 0.0038952186 -2213.3373 -2213.3373 -3383.3619 3383.3619 + 2270 7.1072648e-05 -2213.3374 -2213.3374 -3383.379 3383.379 + 2273 0.00017620227 -2213.3374 -2213.3374 -3383.3956 3383.3956 +Loop time of 0.122513 on 1 procs for 123 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.27981778 -2213.3373686 -2213.33736938 + Force two-norm initial, final = 0.442343 0.00518745 + Force max component initial, final = 0.046303 0.000452166 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 123 123 + +Pair time (%) = 0.111289 (90.8383) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00105667 (0.862498) +Outpt time (%) = 0.000799656 (0.652712) +Other time (%) = 0.00936794 (7.6465) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.61761 Mbytes +Step Temp PotEng pe Press press + 2273 0 -2213.3374 -2213.3374 -3383.3968 3383.3968 + 2274 1.754512e-08 -2213.3374 -2213.3374 -3383.3968 3383.3968 +Loop time of 0.00209618 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33736938 -2213.33736938 -2213.33736938 + Force two-norm initial, final = 0.00518745 0.00518745 + Force max component initial, final = 0.000452166 0.000452166 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00188255 (89.8089) +Neigh time (%) = 0 (0) +Comm time (%) = 1.57356e-05 (0.750682) +Outpt time (%) = 0 (0) +Other time (%) = 0.000197887 (9.4404) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.61761 Mbytes +Step Temp PotEng pe Press press + 2050 2250.442 -2023.802 -2023.802 12955.324 -12955.324 +Memory usage per processor = 4.12988 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 0.121003 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 4.81652 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 0.0578039 on 1 procs for 22 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2029.09912566 -2213.27505207 -2213.29197485 + Force two-norm initial, final = 69.3124 0.371787 + Force max component initial, final = 5.40145 0.0378453 + Final line search alpha, max atom move = 0.0625 0.00236533 + Iterations, force evaluations = 22 50 + +Pair time (%) = 0.175043 (302.822) +Neigh time (%) = 0.00276613 (4.78538) +Comm time (%) = 0.000932217 (1.61272) +Outpt time (%) = 0.000331879 (0.574146) +Other time (%) = -0.121269 (-209.794) + +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: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes +Step Temp PotEng pe Press press + 2100 0 -2213.2721 -2213.2721 -3386.4848 3386.4848 + 2110 0.011583264 -2213.2727 -2213.2727 -3386.5621 3386.5621 + 2120 0.10972545 -2213.2788 -2213.2788 -3386.8424 3386.8424 + 2130 0.53574361 -2213.3065 -2213.3065 -3380.623 3380.623 + 2140 0.035088748 -2213.3327 -2213.3327 -3381.7998 3381.7998 + 2150 0.015265484 -2213.3352 -2213.3352 -3384.2044 3384.2044 + 2160 0.0030407847 -2213.3365 -2213.3365 -3384.4061 3384.4061 + 2170 0.00073892874 -2213.3366 -2213.3366 -3384.0983 3384.0983 + 2180 0.006518568 -2213.337 -2213.337 -3383.7702 3383.7702 + 2190 0.00030577167 -2213.3373 -2213.3373 -3383.167 3383.167 + 2200 0.00017752375 -2213.3374 -2213.3374 -3383.2041 3383.2041 + 2210 2.0283671e-05 -2213.3374 -2213.3374 -3383.2659 3383.2659 + 2212 3.9638448e-05 -2213.3374 -2213.3374 -3383.271 3383.271 +Loop time of 0.111091 on 1 procs for 112 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.27206662 -2213.33737374 -2213.33737425 + Force two-norm initial, final = 0.382241 0.00623353 + Force max component initial, final = 0.0342369 0.00059889 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 112 112 + +Pair time (%) = 0.101579 (91.4377) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000977755 (0.880139) +Outpt time (%) = 0.000729322 (0.65651) +Other time (%) = 0.00780487 (7.02566) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.62579 Mbytes +Step Temp PotEng pe Press press + 2212 0 -2213.3374 -2213.3374 -3383.2713 3383.2713 + 2213 2.5334742e-08 -2213.3374 -2213.3374 -3383.2713 3383.2713 +Loop time of 0.00211811 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737425 -2213.33737425 -2213.33737425 + Force two-norm initial, final = 0.00623353 0.00623353 + Force max component initial, final = 0.00059889 0.00059889 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00189996 (89.7006) +Neigh time (%) = 0 (0) +Comm time (%) = 1.5974e-05 (0.754165) +Outpt time (%) = 0 (0) +Other time (%) = 0.000202179 (9.54525) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.62579 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 0.12111 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.31244 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 0.0577791 on 1 procs for 24 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2022.68951814 -2213.27958023 -2213.28972983 + Force two-norm initial, final = 69.9986 0.295984 + Force max component initial, final = 7.23922 0.0346466 + Final line search alpha, max atom move = 0.0468344 0.00162265 + Iterations, force evaluations = 24 50 + +Pair time (%) = 0.174398 (301.837) +Neigh time (%) = 0.00346684 (6.00017) +Comm time (%) = 0.000970602 (1.67985) +Outpt time (%) = 0.000331163 (0.573155) +Other time (%) = -0.121388 (-210.09) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 5.1217 Mbytes +Step Temp PotEng pe Press press + 2150 0 -2213.2721 -2213.2721 -3386.4848 3386.4848 + 2160 0.011562946 -2213.2727 -2213.2727 -3386.5621 3386.5621 + 2170 0.10853752 -2213.2788 -2213.2788 -3386.8489 3386.8489 + 2180 0.52768774 -2213.3064 -2213.3064 -3380.6856 3380.6856 + 2190 0.037722673 -2213.3327 -2213.3327 -3382.6549 3382.6549 + 2200 0.016281596 -2213.3352 -2213.3352 -3384.4761 3384.4761 + 2210 0.005536346 -2213.3365 -2213.3365 -3384.1214 3384.1214 + 2220 0.0015570695 -2213.3367 -2213.3367 -3384.0577 3384.0577 + 2230 0.006315873 -2213.337 -2213.337 -3383.7655 3383.7655 + 2240 0.00094810011 -2213.3373 -2213.3373 -3383.4952 3383.4952 + 2250 0.00016556987 -2213.3373 -2213.3373 -3383.4839 3383.4839 + 2255 0.00041621262 -2213.3374 -2213.3374 -3383.4546 3383.4546 +Loop time of 0.104315 on 1 procs for 105 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.27206662 -2213.33734676 -2213.3373515 + Force two-norm initial, final = 0.382241 0.00890738 + Force max component initial, final = 0.0342369 0.000704368 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 105 105 + +Pair time (%) = 0.0951617 (91.2253) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000908136 (0.870571) +Outpt time (%) = 0.000668049 (0.640415) +Other time (%) = 0.00757718 (7.26375) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.1217 Mbytes +Step Temp PotEng pe Press press + 2255 0 -2213.3374 -2213.3374 -3383.4574 3383.4574 + 2256 5.1730801e-08 -2213.3374 -2213.3374 -3383.4574 3383.4574 +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 = + -2213.3373515 -2213.3373515 -2213.3373515 + Force two-norm initial, final = 0.00890738 0.00890738 + Force max component initial, final = 0.000704368 0.000704368 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.001899 (89.2037) +Neigh time (%) = 0 (0) +Comm time (%) = 1.57356e-05 (0.739165) +Outpt time (%) = 0 (0) +Other time (%) = 0.0002141 (10.0571) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.1217 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 0.121801 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.80835 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 0.0497611 on 1 procs for 22 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2022.51465754 -2213.26084617 -2213.27772941 + Force two-norm initial, final = 69.9953 0.513609 + Force max component initial, final = 7.23974 0.122737 + Final line search alpha, max atom move = 0.113866 0.0139755 + Iterations, force evaluations = 22 40 + +Pair time (%) = 0.167198 (336.001) +Neigh time (%) = 0.0034039 (6.84049) +Comm time (%) = 0.000972748 (1.95484) +Outpt time (%) = 0.000339985 (0.683235) +Other time (%) = -0.122153 (-245.48) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 5.61761 Mbytes +Step Temp PotEng pe Press press + 2200 0 -2213.2721 -2213.2721 -3386.4848 3386.4848 + 2210 0.011655383 -2213.2728 -2213.2728 -3386.5619 3386.5619 + 2220 0.11805841 -2213.2789 -2213.2789 -3386.7922 3386.7922 + 2230 0.51367831 -2213.3065 -2213.3065 -3380.7528 3380.7528 + 2240 0.038685978 -2213.3342 -2213.3342 -3384.0575 3384.0575 + 2250 0.0001147359 -2213.3348 -2213.3348 -3384.5274 3384.5274 + 2260 0.0054902412 -2213.3351 -2213.3351 -3384.5467 3384.5467 + 2270 0.027896465 -2213.3367 -2213.3367 -3383.4563 3383.4563 + 2280 4.5137733e-05 -2213.3372 -2213.3372 -3383.128 3383.128 + 2290 0.0012991943 -2213.3372 -2213.3372 -3383.1439 3383.1439 + 2300 0.0001003619 -2213.3373 -2213.3373 -3383.3526 3383.3526 +Loop time of 0.103721 on 1 procs for 100 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.27206662 -2213.33733501 -2213.33733666 + Force two-norm initial, final = 0.382241 0.00876523 + Force max component initial, final = 0.0342369 0.000713194 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 100 100 + +Pair time (%) = 0.0942283 (90.8479) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000894308 (0.862226) +Outpt time (%) = 0.000612259 (0.590295) +Other time (%) = 0.00798607 (7.69957) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.61761 Mbytes +Step Temp PotEng pe Press press + 2300 0 -2213.3373 -2213.3373 -3383.3533 3383.3533 + 2301 5.0092846e-08 -2213.3373 -2213.3373 -3383.3533 3383.3533 +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 = + -2213.33733666 -2213.33733666 -2213.33733666 + Force two-norm initial, final = 0.00876523 0.00876523 + Force max component initial, final = 0.000713194 0.000713194 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00193501 (89.918) +Neigh time (%) = 0 (0) +Comm time (%) = 1.69277e-05 (0.786616) +Outpt time (%) = 0 (0) +Other time (%) = 0.000200033 (9.29537) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.61761 Mbytes +Step Temp PotEng pe Press press + 2100 2385.5796 -2029.0991 -2029.0991 15985.578 -15985.578 +Memory usage per processor = 4.12988 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 0.123484 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 4.81652 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 0.043036 on 1 procs for 19 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2026.79256042 -2213.18635193 -2213.20674524 + 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 = 0.0503307 0.00623852 + Iterations, force evaluations = 19 34 + +Pair time (%) = 0.162081 (376.617) +Neigh time (%) = 0.00356078 (8.27396) +Comm time (%) = 0.000858784 (1.9955) +Outpt time (%) = 0.00041604 (0.966727) +Other time (%) = -0.123881 (-287.854) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes +Step Temp PotEng pe Press press + 2150 0 -2213.292 -2213.292 -3387.1766 3387.1766 + 2160 0.010836194 -2213.2926 -2213.2926 -3387.1108 3387.1108 + 2170 0.098404277 -2213.2978 -2213.2978 -3386.4557 3386.4557 + 2180 0.36902626 -2213.3185 -2213.3185 -3383.2101 3383.2101 + 2190 0.030206506 -2213.3329 -2213.3329 -3384.0355 3384.0355 + 2200 0.034791883 -2213.3356 -2213.3356 -3383.2224 3383.2224 + 2210 0.0085595303 -2213.336 -2213.336 -3383.3474 3383.3474 + 2220 0.0011044354 -2213.3372 -2213.3372 -3383.3424 3383.3424 + 2230 0.0018088673 -2213.3373 -2213.3373 -3383.3771 3383.3771 + 2240 0.0040597407 -2213.3373 -2213.3373 -3383.4311 3383.4311 + 2250 0.00067542105 -2213.3374 -2213.3374 -3383.3886 3383.3886 + 2260 0.00031498596 -2213.3373 -2213.3373 -3383.3196 3383.3196 + 2270 3.4904015e-06 -2213.3374 -2213.3374 -3383.4023 3383.4023 + 2280 2.6259984e-05 -2213.3374 -2213.3374 -3383.3947 3383.3947 + 2286 8.7374955e-05 -2213.3374 -2213.3374 -3383.3894 3383.3894 +Loop time of 0.134729 on 1 procs for 136 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29197485 -2213.33738588 -2213.33738608 + Force two-norm initial, final = 0.371787 0.00597026 + Force max component initial, final = 0.0378453 0.000406798 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 136 136 + +Pair time (%) = 0.123119 (91.3827) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00117874 (0.874899) +Outpt time (%) = 0.000895023 (0.664314) +Other time (%) = 0.00953627 (7.07811) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.62579 Mbytes +Step Temp PotEng pe Press press + 2286 0 -2213.3374 -2213.3374 -3383.39 3383.39 + 2290 3.6938939e-07 -2213.3374 -2213.3374 -3383.3901 3383.3901 + 2300 5.6713369e-06 -2213.3374 -2213.3374 -3383.3923 3383.3923 + 2310 6.8422876e-06 -2213.3374 -2213.3374 -3383.3971 3383.3971 + 2320 3.219212e-05 -2213.3374 -2213.3374 -3383.4023 3383.4023 + 2330 3.5007816e-06 -2213.3374 -2213.3374 -3383.3976 3383.3976 + 2340 7.9267953e-06 -2213.3374 -2213.3374 -3383.3956 3383.3956 + 2350 1.3003811e-09 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 2360 1.5040359e-07 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 2370 9.0041754e-07 -2213.3374 -2213.3374 -3383.3947 3383.3947 + 2380 2.8881074e-09 -2213.3374 -2213.3374 -3383.3945 3383.3945 + 2390 1.1322026e-08 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 2400 4.2966005e-08 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 2410 6.0139891e-09 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 2420 7.295631e-10 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 2430 3.4401205e-11 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 2440 5.2148851e-11 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 2450 5.9441707e-10 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 2460 1.481821e-10 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 2470 2.1716211e-11 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 2480 2.4906431e-13 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 2486 4.6669137e-13 -2213.3374 -2213.3374 -3383.3946 3383.3946 +Loop time of 0.197879 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2213.33738608 -2213.3373891 -2213.3373891 + Force two-norm initial, final = 0.00597026 6.66485e-07 + Force max component initial, final = 0.000406798 5.96581e-08 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.180011 (90.9703) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00168991 (0.854013) +Outpt time (%) = 0.00144911 (0.732321) +Other time (%) = 0.0147288 (7.44333) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.62579 Mbytes +Step Temp PotEng pe Press press + 2150 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 + 2160 2406.0887 -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 0.123021 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.31244 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 0.0472119 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2025.15730497 -2213.27129859 -2213.28349376 + Force two-norm initial, final = 69.5257 0.473869 + Force max component initial, final = 7.1783 0.0556199 + Final line search alpha, max atom move = 0.0591765 0.00329139 + Iterations, force evaluations = 21 38 + +Pair time (%) = 0.343821 (728.251) +Neigh time (%) = 0.0036149 (7.65676) +Comm time (%) = 0.00253844 (5.3767) +Outpt time (%) = 0.00178099 (3.77233) +Other time (%) = -0.304543 (-645.056) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 5.1217 Mbytes +Step Temp PotEng pe Press press + 2200 0 -2213.292 -2213.292 -3387.1766 3387.1766 + 2210 0.010879475 -2213.2926 -2213.2926 -3387.1105 3387.1105 + 2220 0.097113436 -2213.2978 -2213.2978 -3386.464 3386.464 + 2230 0.3817448 -2213.3182 -2213.3182 -3383.0929 3383.0929 + 2240 0.069197018 -2213.3319 -2213.3319 -3383.152 3383.152 + 2250 0.025438498 -2213.3333 -2213.3333 -3383.7414 3383.7414 + 2260 0.0011392635 -2213.3359 -2213.3359 -3383.6601 3383.6601 + 2270 0.002521179 -2213.3365 -2213.3365 -3383.3726 3383.3726 + 2280 0.00051749398 -2213.3366 -2213.3366 -3383.4865 3383.4865 + 2290 0.0038291508 -2213.3368 -2213.3368 -3383.3964 3383.3964 + 2300 0.010124188 -2213.3372 -2213.3372 -3383.4841 3383.4841 + 2310 0.00068036126 -2213.3373 -2213.3373 -3383.399 3383.399 + 2320 0.00010940539 -2213.3373 -2213.3373 -3383.4137 3383.4137 + 2329 0.00062309537 -2213.3373 -2213.3373 -3383.4042 3383.4042 +Loop time of 0.130169 on 1 procs for 129 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29197485 -2213.33733463 -2213.3373404 + Force two-norm initial, final = 0.371787 0.00930048 + Force max component initial, final = 0.0378453 0.000810891 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 129 129 + +Pair time (%) = 0.118647 (91.1486) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00116539 (0.895289) +Outpt time (%) = 0.000824213 (0.633186) +Other time (%) = 0.00953221 (7.32294) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.1217 Mbytes +Step Temp PotEng pe Press press + 2329 0 -2213.3373 -2213.3373 -3383.4085 3383.4085 + 2330 5.6397524e-08 -2213.3373 -2213.3373 -3383.4085 3383.4085 +Loop time of 0.00228405 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.3373404 -2213.3373404 -2213.3373404 + Force two-norm initial, final = 0.00930048 0.00930048 + Force max component initial, final = 0.000810891 0.000810891 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.002069 (90.5846) +Neigh time (%) = 0 (0) +Comm time (%) = 1.71661e-05 (0.751566) +Outpt time (%) = 0 (0) +Other time (%) = 0.000197887 (8.66388) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.1217 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 0.125917 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.80835 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 0.0444338 on 1 procs for 20 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2025.7080662 -2213.26179615 -2213.28115227 + Force two-norm initial, final = 69.4345 0.813465 + Force max component initial, final = 7.16608 0.104009 + Final line search alpha, max atom move = 0.0337867 0.00351413 + Iterations, force evaluations = 20 34 + +Pair time (%) = 0.166016 (373.624) +Neigh time (%) = 0.00362468 (8.15747) +Comm time (%) = 0.000859737 (1.93487) +Outpt time (%) = 0.000396967 (0.893389) +Other time (%) = -0.126463 (-284.61) + +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: 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 = 5.61761 Mbytes +Step Temp PotEng pe Press press + 2250 0 -2213.292 -2213.292 -3387.1766 3387.1766 + 2260 0.010955439 -2213.2926 -2213.2926 -3387.11 3387.11 + 2270 0.11142998 -2213.298 -2213.298 -3386.3616 3386.3616 + 2280 0.34731154 -2213.3182 -2213.3182 -3383.3889 3383.3889 + 2290 0.03793173 -2213.3311 -2213.3311 -3383.4291 3383.4291 + 2300 0.025029417 -2213.3327 -2213.3327 -3383.8137 3383.8137 + 2310 0.010236532 -2213.3333 -2213.3333 -3383.7184 3383.7184 + 2320 0.038459465 -2213.3357 -2213.3357 -3383.4148 3383.4148 + 2330 0.00017079132 -2213.3364 -2213.3364 -3383.573 3383.573 + 2340 0.0030284681 -2213.3366 -2213.3366 -3383.3478 3383.3478 + 2350 0.00037179821 -2213.337 -2213.337 -3383.2064 3383.2064 + 2360 0.00017806658 -2213.3371 -2213.3371 -3383.4186 3383.4186 + 2370 0.001872282 -2213.3372 -2213.3372 -3383.4054 3383.4054 + 2380 0.00041358731 -2213.3374 -2213.3374 -3383.3586 3383.3586 + 2381 0.00074758427 -2213.3374 -2213.3374 -3383.3838 3383.3838 +Loop time of 0.133262 on 1 procs for 131 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29197485 -2213.33737655 -2213.33738693 + Force two-norm initial, final = 0.371787 0.00406708 + Force max component initial, final = 0.0378453 0.000379006 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 131 131 + +Pair time (%) = 0.121837 (91.427) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00108647 (0.815292) +Outpt time (%) = 0.000936031 (0.7024) +Other time (%) = 0.00940204 (7.05531) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.61761 Mbytes +Step Temp PotEng pe Press press + 2381 0 -2213.3374 -2213.3374 -3383.389 3383.389 + 2382 1.0784878e-08 -2213.3374 -2213.3374 -3383.389 3383.389 +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 = + -2213.33738693 -2213.33738693 -2213.33738693 + Force two-norm initial, final = 0.00406708 0.00406708 + Force max component initial, final = 0.000379006 0.000379006 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185323 (89.2218) +Neigh time (%) = 0 (0) +Comm time (%) = 1.71661e-05 (0.826446) +Outpt time (%) = 0 (0) +Other time (%) = 0.000206709 (9.95179) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.61761 Mbytes +Step Temp PotEng pe Press press + 2150 2414.5106 -2026.7926 -2026.7926 15510.61 -15510.61 +Memory usage per processor = 4.12988 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 0.120419 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 4.81652 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 0.051332 on 1 procs for 20 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2027.69361624 -2213.27182932 -2213.28238468 + Force two-norm initial, final = 68.8758 0.434228 + Force max component initial, final = 6.14527 0.0418506 + Final line search alpha, max atom move = 0.0625 0.00261567 + Iterations, force evaluations = 20 43 + +Pair time (%) = 0.167222 (325.765) +Neigh time (%) = 0.00349116 (6.80114) +Comm time (%) = 0.000931978 (1.81559) +Outpt time (%) = 0.000333786 (0.650249) +Other time (%) = -0.120647 (-235.032) + +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: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes +Step Temp PotEng pe Press press + 2200 0 -2213.2067 -2213.2067 -3392.9048 3392.9048 + 2210 0.048644643 -2213.2096 -2213.2096 -3392.7758 3392.7758 + 2220 0.37276395 -2213.2296 -2213.2296 -3391.5999 3391.5999 + 2230 0.93003188 -2213.2761 -2213.2761 -3383.6992 3383.6992 + 2240 0.13371572 -2213.3312 -2213.3312 -3383.2698 3383.2698 + 2250 0.021410217 -2213.3343 -2213.3343 -3383.6133 3383.6133 + 2260 0.06883742 -2213.3356 -2213.3356 -3382.6582 3382.6582 + 2270 0.0014667494 -2213.3366 -2213.3366 -3383.3554 3383.3554 + 2280 0.0049346998 -2213.3369 -2213.3369 -3383.3742 3383.3742 + 2290 0.0020296783 -2213.3371 -2213.3371 -3383.2983 3383.2983 + 2300 0.0003829606 -2213.3371 -2213.3371 -3383.0991 3383.0991 + 2310 0.00058679445 -2213.3373 -2213.3373 -3383.4315 3383.4315 + 2320 7.1299004e-05 -2213.3373 -2213.3373 -3383.3845 3383.3845 + 2330 0.00034633574 -2213.3373 -2213.3373 -3383.4 3383.4 + 2340 3.8899128e-05 -2213.3374 -2213.3374 -3383.3583 3383.3583 + 2342 0.0002899195 -2213.3374 -2213.3374 -3383.3844 3383.3844 +Loop time of 0.140144 on 1 procs for 142 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.20674524 -2213.33737668 -2213.33738143 + Force two-norm initial, final = 0.789627 0.0056297 + Force max component initial, final = 0.123951 0.000459372 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 142 142 + +Pair time (%) = 0.127748 (91.1551) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00118232 (0.843644) +Outpt time (%) = 0.00102592 (0.732043) +Other time (%) = 0.0101874 (7.26922) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.62579 Mbytes +Step Temp PotEng pe Press press + 2342 0 -2213.3374 -2213.3374 -3383.3864 3383.3864 + 2350 1.3739522e-06 -2213.3374 -2213.3374 -3383.3871 3383.3871 + 2360 9.6203629e-06 -2213.3374 -2213.3374 -3383.3941 3383.3941 + 2370 3.5882424e-05 -2213.3374 -2213.3374 -3383.392 3383.392 + 2380 1.1463922e-05 -2213.3374 -2213.3374 -3383.3906 3383.3906 + 2390 2.2255157e-06 -2213.3374 -2213.3374 -3383.3944 3383.3944 + 2400 1.2977035e-05 -2213.3374 -2213.3374 -3383.3953 3383.3953 + 2410 9.097819e-08 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 2420 1.290729e-06 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 2430 3.3305309e-06 -2213.3374 -2213.3374 -3383.3943 3383.3943 + 2440 4.3208754e-09 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 2450 5.3304906e-09 -2213.3374 -2213.3374 -3383.3947 3383.3947 + 2460 4.1097484e-11 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 2470 2.5525149e-10 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 2480 5.167199e-11 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 2490 1.4412631e-11 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 2500 4.4103503e-11 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 2510 2.2862558e-13 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 2520 7.2370227e-12 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 2530 1.3473554e-11 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 2540 2.3054285e-12 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 2542 3.2819026e-12 -2213.3374 -2213.3374 -3383.3946 3383.3946 +Loop time of 0.196108 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2213.33738143 -2213.3373891 -2213.3373891 + Force two-norm initial, final = 0.0056297 7.18982e-07 + Force max component initial, final = 0.000459372 7.22021e-08 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.177694 (90.6103) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00169182 (0.862698) +Outpt time (%) = 0.00152159 (0.775893) +Other time (%) = 0.0152006 (7.75115) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.62579 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 0.12044 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.31244 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 0.041625 on 1 procs for 20 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2026.37440945 -2213.25531616 -2213.27039946 + Force two-norm initial, final = 69.3215 0.663706 + Force max component initial, final = 7.15098 0.0613997 + Final line search alpha, max atom move = 0.125 0.00767497 + Iterations, force evaluations = 20 34 + +Pair time (%) = 0.333723 (801.736) +Neigh time (%) = 0.00341201 (8.19701) +Comm time (%) = 0.00250483 (6.0176) +Outpt time (%) = 0.0018537 (4.45334) +Other time (%) = -0.299868 (-720.404) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 5.1217 Mbytes +Step Temp PotEng pe Press press + 2250 0 -2213.2067 -2213.2067 -3392.9048 3392.9048 + 2260 0.049017188 -2213.2096 -2213.2096 -3392.7737 3392.7737 + 2270 0.39999081 -2213.2301 -2213.2301 -3391.4206 3391.4206 + 2280 0.86974344 -2213.2751 -2213.2751 -3384.2465 3384.2465 + 2290 0.1391983 -2213.3259 -2213.3259 -3382.7361 3382.7361 + 2300 0.043358886 -2213.3284 -2213.3284 -3383.8127 3383.8127 + 2310 0.0005059586 -2213.3337 -2213.3337 -3383.6235 3383.6235 + 2320 0.0016936424 -2213.3344 -2213.3344 -3383.6333 3383.6333 + 2330 0.00077466682 -2213.3346 -2213.3346 -3383.6817 3383.6817 + 2340 0.0090651547 -2213.3351 -2213.3351 -3383.5761 3383.5761 + 2350 0.029089102 -2213.3371 -2213.3371 -3383.2223 3383.2223 + 2360 0.00021866247 -2213.3371 -2213.3371 -3383.4057 3383.4057 + 2370 0.0001324422 -2213.3372 -2213.3372 -3383.4087 3383.4087 + 2380 0.0012082512 -2213.3372 -2213.3372 -3383.4014 3383.4014 + 2390 8.517231e-06 -2213.3374 -2213.3374 -3383.4025 3383.4025 + 2398 1.9311479e-05 -2213.3374 -2213.3374 -3383.3992 3383.3992 +Loop time of 0.14304 on 1 procs for 148 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.20674524 -2213.33736961 -2213.33736991 + Force two-norm initial, final = 0.789627 0.00503614 + Force max component initial, final = 0.123951 0.00035741 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 148 148 + +Pair time (%) = 0.130208 (91.0295) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00122333 (0.855234) +Outpt time (%) = 0.000930071 (0.650218) +Other time (%) = 0.0106781 (7.46508) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.1217 Mbytes +Step Temp PotEng pe Press press + 2398 0 -2213.3374 -2213.3374 -3383.3994 3383.3994 + 2399 1.6536506e-08 -2213.3374 -2213.3374 -3383.3994 3383.3994 +Loop time of 0.00208616 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33736991 -2213.33736991 -2213.33736991 + Force two-norm initial, final = 0.00503614 0.00503614 + Force max component initial, final = 0.00035741 0.00035741 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185204 (88.7771) +Neigh time (%) = 0 (0) +Comm time (%) = 1.81198e-05 (0.868571) +Outpt time (%) = 0 (0) +Other time (%) = 0.000216007 (10.3543) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.1217 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 2415.3075 -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 0.118322 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.80835 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 0.0417991 on 1 procs for 20 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2026.3019734 -2213.26979966 -2213.28884779 + 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 (%) = 0.155915 (373.01) +Neigh time (%) = 0.003438 (8.22505) +Comm time (%) = 0.000838995 (2.00721) +Outpt time (%) = 0.000331163 (0.792275) +Other time (%) = -0.118724 (-284.034) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 5.61761 Mbytes +Step Temp PotEng pe Press press + 2300 0 -2213.2067 -2213.2067 -3392.9048 3392.9048 + 2310 0.048669675 -2213.2096 -2213.2096 -3392.7757 3392.7757 + 2320 0.37244367 -2213.2297 -2213.2297 -3391.6023 3391.6023 + 2330 0.95394272 -2213.2764 -2213.2764 -3383.5 3383.5 + 2340 0.14461033 -2213.3312 -2213.3312 -3383.1764 3383.1764 + 2350 0.016137761 -2213.3344 -2213.3344 -3383.5283 3383.5283 + 2360 0.00061158727 -2213.336 -2213.336 -3383.8458 3383.8458 + 2370 0.00081424067 -2213.3365 -2213.3365 -3383.4831 3383.4831 + 2380 0.0051401894 -2213.3368 -2213.3368 -3383.3349 3383.3349 + 2390 1.7207137e-05 -2213.3368 -2213.3368 -3383.4895 3383.4895 + 2400 0.00092772955 -2213.3369 -2213.3369 -3383.4271 3383.4271 + 2410 0.0047900586 -2213.3372 -2213.3372 -3383.3565 3383.3565 + 2420 4.5395189e-05 -2213.3372 -2213.3372 -3383.4149 3383.4149 + 2430 0.00071426601 -2213.3372 -2213.3372 -3383.4049 3383.4049 + 2438 0.0022612005 -2213.3374 -2213.3374 -3383.3776 3383.3776 +Loop time of 0.133554 on 1 procs for 138 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.20674524 -2213.33733826 -2213.33735604 + Force two-norm initial, final = 0.789627 0.00625243 + Force max component initial, final = 0.123951 0.000356101 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 138 138 + +Pair time (%) = 0.121485 (90.9636) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00113869 (0.852604) +Outpt time (%) = 0.000869274 (0.650878) +Other time (%) = 0.0100605 (7.53295) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.61761 Mbytes +Step Temp PotEng pe Press press + 2438 0 -2213.3374 -2213.3374 -3383.3931 3383.3931 + 2439 2.548863e-08 -2213.3374 -2213.3374 -3383.3931 3383.3931 +Loop time of 0.00205517 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33735604 -2213.33735604 -2213.33735604 + Force two-norm initial, final = 0.00625243 0.00625243 + Force max component initial, final = 0.000356101 0.000356101 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00184989 (90.0116) +Neigh time (%) = 0 (0) +Comm time (%) = 1.57356e-05 (0.765661) +Outpt time (%) = 0 (0) +Other time (%) = 0.000189543 (9.22274) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.61761 Mbytes +Step Temp PotEng pe Press press + 2200 2426.2043 -2027.6936 -2027.6936 15565.043 -15565.043 +Memory usage per processor = 4.12988 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 0.119448 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 4.81652 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 0.0468979 on 1 procs for 20 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2027.11419788 -2213.27235999 -2213.29433425 + Force two-norm initial, final = 71.0239 0.558878 + Force max component initial, final = 6.91608 0.0743324 + Final line search alpha, max atom move = 0.125 0.00929155 + Iterations, force evaluations = 20 40 + +Pair time (%) = 0.162087 (345.617) +Neigh time (%) = 0.00340199 (7.25405) +Comm time (%) = 0.00088644 (1.89015) +Outpt time (%) = 0.000330925 (0.705629) +Other time (%) = -0.119808 (-255.467) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes +Step Temp PotEng pe Press press + 2250 0 -2213.2824 -2213.2824 -3389.8226 3389.8226 + 2260 0.014867599 -2213.2833 -2213.2833 -3389.7432 3389.7432 + 2270 0.12976822 -2213.2901 -2213.2901 -3388.7595 3388.7595 + 2280 0.40900407 -2213.3118 -2213.3118 -3383.0803 3383.0803 + 2290 0.026964575 -2213.3332 -2213.3332 -3383.2557 3383.2557 + 2300 0.013717296 -2213.334 -2213.334 -3383.1705 3383.1705 + 2310 0.00014924803 -2213.3362 -2213.3362 -3383.2863 3383.2863 + 2320 0.00062445162 -2213.3364 -2213.3364 -3383.4694 3383.4694 + 2330 0.0056340047 -2213.3367 -2213.3367 -3383.4448 3383.4448 + 2340 0.0016338182 -2213.3368 -2213.3368 -3383.4029 3383.4029 + 2350 0.0004558042 -2213.337 -2213.337 -3383.4286 3383.4286 + 2360 3.6866828e-05 -2213.3371 -2213.3371 -3383.4422 3383.4422 + 2370 6.0224808e-05 -2213.3371 -2213.3371 -3383.4141 3383.4141 + 2380 0.00081673832 -2213.3372 -2213.3372 -3383.4114 3383.4114 + 2389 0.0028002814 -2213.3373 -2213.3373 -3383.3831 3383.3831 +Loop time of 0.133792 on 1 procs for 139 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.28238468 -2213.33732671 -2213.33734868 + Force two-norm initial, final = 0.434228 0.00706815 + Force max component initial, final = 0.0418506 0.000456248 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 139 139 + +Pair time (%) = 0.122287 (91.4009) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0011425 (0.853939) +Outpt time (%) = 0.000862122 (0.644375) +Other time (%) = 0.00950027 (7.10078) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.62579 Mbytes +Step Temp PotEng pe Press press + 2389 0 -2213.3373 -2213.3373 -3383.4024 3383.4024 + 2390 3.2573179e-08 -2213.3373 -2213.3373 -3383.4024 3383.4024 +Loop time of 0.00219393 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 = 0.00706815 0.00706815 + Force max component initial, final = 0.000456248 0.000456248 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00198984 (90.6977) +Neigh time (%) = 0 (0) +Comm time (%) = 1.69277e-05 (0.771571) +Outpt time (%) = 0 (0) +Other time (%) = 0.000187159 (8.53075) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.62579 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 13757.834 -13757.834 + 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 0.118269 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.31244 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 12789.4 -12789.4 +Loop time of 0.042491 on 1 procs for 20 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2027.18992693 -2213.2355142 -2213.25298011 + Force two-norm initial, final = 69.1599 0.674703 + Force max component initial, final = 7.13006 0.070623 + Final line search alpha, max atom move = 0.125 0.00882788 + Iterations, force evaluations = 20 35 + +Pair time (%) = 0.156708 (368.802) +Neigh time (%) = 0.00341988 (8.04848) +Comm time (%) = 0.000841618 (1.9807) +Outpt time (%) = 0.000328064 (0.772079) +Other time (%) = -0.118806 (-279.603) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 5.1217 Mbytes +Step Temp PotEng pe Press press + 2300 0 -2213.2824 -2213.2824 -3389.8226 3389.8226 + 2310 0.014925215 -2213.2833 -2213.2833 -3389.7428 3389.7428 + 2320 0.13719432 -2213.2902 -2213.2902 -3388.6962 3388.6962 + 2330 0.39852852 -2213.3116 -2213.3116 -3383.1613 3383.1613 + 2340 0.037363958 -2213.3342 -2213.3342 -3382.1373 3382.1373 + 2350 9.4992839e-05 -2213.335 -2213.335 -3382.9091 3382.9091 + 2360 0.0047414079 -2213.3353 -2213.3353 -3383.051 3383.051 + 2370 0.022402735 -2213.3366 -2213.3366 -3383.1194 3383.1194 + 2380 0.0013912718 -2213.3372 -2213.3372 -3383.6176 3383.6176 + 2390 1.6551745e-06 -2213.3373 -2213.3373 -3383.4962 3383.4962 + 2400 0.00020621069 -2213.3373 -2213.3373 -3383.4754 3383.4754 + 2409 0.0010031246 -2213.3373 -2213.3373 -3383.4205 3383.4205 +Loop time of 0.105863 on 1 procs for 109 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.28238468 -2213.33733265 -2213.33734221 + Force two-norm initial, final = 0.434228 0.00808258 + Force max component initial, final = 0.0418506 0.000563796 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 109 109 + +Pair time (%) = 0.0961504 (90.8254) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000880957 (0.832168) +Outpt time (%) = 0.000671625 (0.634429) +Other time (%) = 0.00815988 (7.70797) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.1217 Mbytes +Step Temp PotEng pe Press press + 2409 0 -2213.3373 -2213.3373 -3383.4274 3383.4274 + 2410 4.2594053e-08 -2213.3373 -2213.3373 -3383.4274 3383.4274 +Loop time of 0.00220513 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33734221 -2213.33734221 -2213.33734221 + Force two-norm initial, final = 0.00808258 0.00808258 + Force max component initial, final = 0.000563796 0.000563796 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00199008 (90.2476) +Neigh time (%) = 0 (0) +Comm time (%) = 1.71661e-05 (0.778463) +Outpt time (%) = 0 (0) +Other time (%) = 0.000197887 (8.97394) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.1217 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 2346.9036 -2028.1418 -2028.1418 13162.208 -13162.208 + 2350 2330.5209 -2028.5753 -2028.5753 13847.924 -13847.924 +Loop time of 0.118125 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.80835 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 12608.088 -12608.088 +Loop time of 0.0424631 on 1 procs for 20 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2028.57532784 -2213.19294631 -2213.21286413 + Force two-norm initial, final = 68.8643 0.66136 + Force max component initial, final = 7.09231 0.162663 + Final line search alpha, max atom move = 0.0576374 0.00937546 + Iterations, force evaluations = 20 35 + +Pair time (%) = 0.156569 (368.717) +Neigh time (%) = 0.00340486 (8.01839) +Comm time (%) = 0.000836372 (1.96965) +Outpt time (%) = 0.000325918 (0.767533) +Other time (%) = -0.118673 (-279.473) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 5.61761 Mbytes +Step Temp PotEng pe Press press + 2350 0 -2213.2824 -2213.2824 -3389.8226 3389.8226 + 2360 0.014829689 -2213.2833 -2213.2833 -3389.7435 3389.7435 + 2370 0.12725998 -2213.29 -2213.29 -3388.7816 3388.7816 + 2380 0.41264201 -2213.3118 -2213.3118 -3383.067 3383.067 + 2390 0.066636465 -2213.3305 -2213.3305 -3379.2145 3379.2145 + 2400 0.035259879 -2213.3361 -2213.3361 -3382.3682 3382.3682 + 2410 0.0070847915 -2213.3363 -2213.3363 -3382.6841 3382.6841 + 2420 0.013250581 -2213.3369 -2213.3369 -3382.5171 3382.5171 + 2430 3.3930076e-05 -2213.3373 -2213.3373 -3383.1627 3383.1627 + 2440 4.596409e-06 -2213.3373 -2213.3373 -3383.4408 3383.4408 + 2450 0.00012282148 -2213.3373 -2213.3373 -3383.4089 3383.4089 + 2460 0.00057022928 -2213.3374 -2213.3374 -3383.403 3383.403 +Loop time of 0.107197 on 1 procs for 110 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.28238468 -2213.33736418 -2213.33736851 + Force two-norm initial, final = 0.434228 0.00555508 + Force max component initial, final = 0.0418506 0.000456457 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 110 110 + +Pair time (%) = 0.0970922 (90.5735) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000896692 (0.83649) +Outpt time (%) = 0.000666142 (0.621418) +Other time (%) = 0.00854206 (7.96856) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.61761 Mbytes +Step Temp PotEng pe Press press + 2460 0 -2213.3374 -2213.3374 -3383.407 3383.407 + 2461 2.0120087e-08 -2213.3374 -2213.3374 -3383.407 3383.407 +Loop time of 0.00205684 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33736851 -2213.33736851 -2213.33736851 + Force two-norm initial, final = 0.00555508 0.00555508 + Force max component initial, final = 0.000456457 0.000456457 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185084 (89.9849) +Neigh time (%) = 0 (0) +Comm time (%) = 1.71661e-05 (0.834589) +Outpt time (%) = 0 (0) +Other time (%) = 0.000188828 (9.18048) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.61761 Mbytes +Step Temp PotEng pe Press press + 2250 2403.5718 -2027.1142 -2027.1142 13857.29 -13857.29 +Memory usage per processor = 4.12988 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 14695.229 -14695.229 + 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 12994.041 -12994.041 +Loop time of 0.120328 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 4.81652 Mbytes +Step Temp PotEng pe Press press + 2300 2275.6374 -2028.0264 -2028.0264 12994.041 -12994.041 + 2323 2275.6374 -2213.321 -2213.321 12245.044 -12245.044 +Loop time of 0.0598781 on 1 procs for 23 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2028.02636241 -2213.30127624 -2213.3210167 + Force two-norm initial, final = 70.0647 0.573053 + Force max component initial, final = 5.6851 0.0497961 + Final line search alpha, max atom move = 0.101402 0.00504945 + Iterations, force evaluations = 23 54 + +Pair time (%) = 0.175696 (293.423) +Neigh time (%) = 0.00341988 (5.7114) +Comm time (%) = 0.000989199 (1.65202) +Outpt time (%) = 0.000329256 (0.549877) +Other time (%) = -0.120556 (-201.336) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes +Step Temp PotEng pe Press press + 2300 0 -2213.2943 -2213.2943 -3390.9182 3390.9182 + 2310 0.024136809 -2213.2957 -2213.2957 -3390.7932 3390.7932 + 2320 0.17001886 -2213.3042 -2213.3042 -3388.7691 3388.7691 + 2330 0.31491918 -2213.3208 -2213.3208 -3379.9678 3379.9678 + 2340 0.00025034206 -2213.3293 -2213.3293 -3384.5669 3384.5669 + 2350 0.01875359 -2213.3304 -2213.3304 -3384.2099 3384.2099 + 2360 0.077349494 -2213.3345 -2213.3345 -3383.3829 3383.3829 + 2370 0.014223952 -2213.3353 -2213.3353 -3383.2705 3383.2705 + 2380 0.004353049 -2213.3358 -2213.3358 -3383.7192 3383.7192 + 2390 0.0014436179 -2213.3367 -2213.3367 -3383.3699 3383.3699 + 2400 0.00055063352 -2213.3368 -2213.3368 -3383.4039 3383.4039 + 2410 0.0046598331 -2213.3371 -2213.3371 -3383.3652 3383.3652 + 2420 1.8974253e-05 -2213.3373 -2213.3373 -3383.4568 3383.4568 + 2425 0.00038927616 -2213.3374 -2213.3374 -3383.3972 3383.3972 +Loop time of 0.120389 on 1 procs for 125 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29433425 -2213.3373581 -2213.3373596 + Force two-norm initial, final = 0.558878 0.00619342 + Force max component initial, final = 0.0743324 0.000413113 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 125 125 + +Pair time (%) = 0.110042 (91.4055) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00100255 (0.832759) +Outpt time (%) = 0.000794172 (0.659672) +Other time (%) = 0.00855017 (7.10212) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.62579 Mbytes +Step Temp PotEng pe Press press + 2425 0 -2213.3374 -2213.3374 -3383.3999 3383.3999 + 2426 2.500981e-08 -2213.3374 -2213.3374 -3383.3999 3383.3999 +Loop time of 0.00206804 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.3373596 -2213.3373596 -2213.3373596 + Force two-norm initial, final = 0.00619342 0.00619342 + Force max component initial, final = 0.000413113 0.000413113 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00184989 (89.4512) +Neigh time (%) = 0 (0) +Comm time (%) = 1.5974e-05 (0.772423) +Outpt time (%) = 0 (0) +Other time (%) = 0.000202179 (9.77634) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.62579 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 13117.534 -13117.534 + 2350 2334.2285 -2029.2637 -2029.2637 13911.363 -13911.363 +Loop time of 0.118072 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.31244 Mbytes +Step Temp PotEng pe Press press + 2350 2334.2285 -2029.2637 -2029.2637 13911.363 -13911.363 + 2370 2334.2285 -2213.2884 -2213.2884 12640.043 -12640.043 +Loop time of 0.0424378 on 1 procs for 20 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2029.26374657 -2213.27181045 -2213.28840244 + Force two-norm initial, final = 68.8307 0.413991 + Force max component initial, final = 7.08506 0.0427917 + Final line search alpha, max atom move = 0.0625 0.00267448 + Iterations, force evaluations = 20 35 + +Pair time (%) = 0.156347 (368.414) +Neigh time (%) = 0.00340891 (8.03272) +Comm time (%) = 0.000833035 (1.96295) +Outpt time (%) = 0.000337362 (0.794957) +Other time (%) = -0.118488 (-279.204) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 5.1217 Mbytes +Step Temp PotEng pe Press press + 2350 0 -2213.2943 -2213.2943 -3390.9182 3390.9182 + 2360 0.023970862 -2213.2957 -2213.2957 -3390.7942 3390.7942 + 2370 0.15253986 -2213.304 -2213.304 -3388.9769 3388.9769 + 2380 0.34917553 -2213.3212 -2213.3212 -3380.2184 3380.2184 + 2390 0.13068998 -2213.334 -2213.334 -3382.3525 3382.3525 + 2400 0.013402172 -2213.3348 -2213.3348 -3383.2628 3383.2628 + 2410 0.0020907987 -2213.3359 -2213.3359 -3383.6305 3383.6305 + 2420 0.0038582762 -2213.3367 -2213.3367 -3383.3628 3383.3628 + 2430 0.00054329765 -2213.3368 -2213.3368 -3383.4735 3383.4735 + 2440 0.0024343207 -2213.3369 -2213.3369 -3383.3618 3383.3618 + 2450 0.011468526 -2213.3371 -2213.3371 -3383.5393 3383.5393 + 2460 0.0010937678 -2213.3373 -2213.3373 -3383.3954 3383.3954 + 2470 8.015414e-05 -2213.3373 -2213.3373 -3383.4166 3383.4166 + 2478 0.00024649835 -2213.3374 -2213.3374 -3383.3954 3383.3954 +Loop time of 0.125273 on 1 procs for 128 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29433425 -2213.33734996 -2213.3373529 + Force two-norm initial, final = 0.558878 0.00804009 + Force max component initial, final = 0.0743324 0.000687557 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 128 128 + +Pair time (%) = 0.113137 (90.312) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00103331 (0.824844) +Outpt time (%) = 0.00079298 (0.633002) +Other time (%) = 0.0103102 (8.23016) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.1217 Mbytes +Step Temp PotEng pe Press press + 2478 0 -2213.3374 -2213.3374 -3383.3971 3383.3971 + 2479 4.2147419e-08 -2213.3374 -2213.3374 -3383.3971 3383.3971 +Loop time of 0.00215888 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.3373529 -2213.3373529 -2213.3373529 + Force two-norm initial, final = 0.00804009 0.00804009 + Force max component initial, final = 0.000687557 0.000687557 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.0018549 (85.9194) +Neigh time (%) = 0 (0) +Comm time (%) = 1.62125e-05 (0.750966) +Outpt time (%) = 0 (0) +Other time (%) = 0.000287771 (13.3297) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.1217 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 14823.354 -14823.354 + 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 0.124446 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.80835 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 0.049094 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2027.73186519 -2213.25410606 -2213.26657095 + Force two-norm initial, final = 69.0886 0.405049 + Force max component initial, final = 7.11985 0.0330954 + Final line search alpha, max atom move = 0.0604906 0.00200196 + Iterations, force evaluations = 21 39 + +Pair time (%) = 0.168747 (343.723) +Neigh time (%) = 0.00372434 (7.58614) +Comm time (%) = 0.000941038 (1.91681) +Outpt time (%) = 0.000397921 (0.810529) +Other time (%) = -0.124717 (-254.037) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 5.61761 Mbytes +Step Temp PotEng pe Press press + 2400 0 -2213.2943 -2213.2943 -3390.9182 3390.9182 + 2410 0.02396018 -2213.2957 -2213.2957 -3390.7943 3390.7943 + 2420 0.15036092 -2213.304 -2213.304 -3389.0016 3389.0016 + 2430 0.34687934 -2213.3211 -2213.3211 -3380.2256 3380.2256 + 2440 0.15154679 -2213.334 -2213.334 -3382.1941 3382.1941 + 2450 0.013020656 -2213.3348 -2213.3348 -3383.1942 3383.1942 + 2460 0.0019208998 -2213.3359 -2213.3359 -3383.4417 3383.4417 + 2470 0.0035857454 -2213.3367 -2213.3367 -3383.3529 3383.3529 + 2480 0.00052367526 -2213.3368 -2213.3368 -3383.4499 3383.4499 + 2490 0.0023476539 -2213.3369 -2213.3369 -3383.3632 3383.3632 + 2500 0.012190441 -2213.3372 -2213.3372 -3383.5005 3383.5005 + 2510 0.00066601256 -2213.3373 -2213.3373 -3383.4024 3383.4024 + 2520 6.2592734e-05 -2213.3373 -2213.3373 -3383.4174 3383.4174 + 2530 0.00032331514 -2213.3374 -2213.3374 -3383.4122 3383.4122 + 2533 0.0004632489 -2213.3374 -2213.3374 -3383.4029 3383.4029 +Loop time of 0.134638 on 1 procs for 133 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29433425 -2213.33736108 -2213.33736567 + Force two-norm initial, final = 0.558878 0.00589515 + Force max component initial, final = 0.0743324 0.000441474 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 133 133 + +Pair time (%) = 0.121371 (90.146) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00121784 (0.90453) +Outpt time (%) = 0.00125265 (0.930384) +Other time (%) = 0.0107968 (8.01912) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.61761 Mbytes +Step Temp PotEng pe Press press + 2533 0 -2213.3374 -2213.3374 -3383.4061 3383.4061 + 2534 2.2658874e-08 -2213.3374 -2213.3374 -3383.4061 3383.4061 +Loop time of 0.00217009 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33736567 -2213.33736567 -2213.33736567 + Force two-norm initial, final = 0.00589515 0.00589515 + Force max component initial, final = 0.000441474 0.000441474 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00195503 (90.0901) +Neigh time (%) = 0 (0) +Comm time (%) = 1.71661e-05 (0.791035) +Outpt time (%) = 0 (0) +Other time (%) = 0.000197887 (9.11887) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.61761 Mbytes +Step Temp PotEng pe Press press + 2300 2275.6374 -2028.0264 -2028.0264 12994.041 -12994.041 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2300 2275.6374 -2028.0264 -2028.0264 12994.041 -12994.041 + 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 0.122918 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 4.81652 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 0.0549471 on 1 procs for 22 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2036.9014725 -2213.28693903 -2213.30695675 + Force two-norm initial, final = 69.4128 0.481256 + Force max component initial, final = 6.3096 0.0519309 + Final line search alpha, max atom move = 0.0625 0.00324568 + Iterations, force evaluations = 22 48 + +Pair time (%) = 0.1732 (315.212) +Neigh time (%) = 0.003546 (6.45347) +Comm time (%) = 0.00100327 (1.82587) +Outpt time (%) = 0.000332117 (0.60443) +Other time (%) = -0.123134 (-224.096) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes +Step Temp PotEng pe Press press + 2350 0 -2213.321 -2213.321 -3384.186 3384.186 + 2360 0.024435047 -2213.3225 -2213.3225 -3383.9428 3383.9428 + 2370 0.091217078 -2213.3277 -2213.3277 -3382.2544 3382.2544 + 2380 0.10208691 -2213.331 -2213.331 -3385.2785 3385.2785 + 2390 0.00055307396 -2213.3336 -2213.3336 -3384.6909 3384.6909 + 2400 0.014362621 -2213.3348 -2213.3348 -3383.1394 3383.1394 + 2410 0.005259092 -2213.3357 -2213.3357 -3383.6221 3383.6221 + 2420 0.01510413 -2213.3362 -2213.3362 -3383.6911 3383.6911 + 2430 0.0026459557 -2213.3368 -2213.3368 -3383.6216 3383.6216 + 2440 0.0043243712 -2213.337 -2213.337 -3383.3686 3383.3686 + 2450 0.00062796843 -2213.3371 -2213.3371 -3383.4078 3383.4078 + 2460 0.0021186962 -2213.3372 -2213.3372 -3383.4795 3383.4795 + 2470 0.00093491387 -2213.3373 -2213.3373 -3383.3614 3383.3614 + 2480 7.8953866e-05 -2213.3374 -2213.3374 -3383.4131 3383.4131 + 2483 0.00026057132 -2213.3374 -2213.3374 -3383.4004 3383.4004 +Loop time of 0.131514 on 1 procs for 133 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.3210167 -2213.33735586 -2213.33735925 + Force two-norm initial, final = 0.573053 0.00609657 + Force max component initial, final = 0.0497961 0.000408485 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 133 133 + +Pair time (%) = 0.12022 (91.412) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00117207 (0.891209) +Outpt time (%) = 0.000979185 (0.744548) +Other time (%) = 0.00914311 (6.95219) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.62579 Mbytes +Step Temp PotEng pe Press press + 2483 0 -2213.3374 -2213.3374 -3383.4022 3383.4022 + 2484 2.4233702e-08 -2213.3374 -2213.3374 -3383.4022 3383.4022 +Loop time of 0.00212002 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33735925 -2213.33735925 -2213.33735925 + Force two-norm initial, final = 0.00609657 0.00609657 + Force max component initial, final = 0.000408485 0.000408485 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00190616 (89.9123) +Neigh time (%) = 0 (0) +Comm time (%) = 1.62125e-05 (0.764732) +Outpt time (%) = 0 (0) +Other time (%) = 0.000197649 (9.32299) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.62579 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 0.121105 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.31244 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 0.0601358 on 1 procs for 24 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2026.79546154 -2213.28373128 -2213.29785893 + Force two-norm initial, final = 69.2435 0.327326 + Force max component initial, final = 7.14077 0.0334636 + Final line search alpha, max atom move = 0.054895 0.00183698 + Iterations, force evaluations = 24 53 + +Pair time (%) = 0.176634 (293.725) +Neigh time (%) = 0.00351524 (5.8455) +Comm time (%) = 0.00100374 (1.66912) +Outpt time (%) = 0.000329971 (0.54871) +Other time (%) = -0.121347 (-201.788) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 5.1217 Mbytes +Step Temp PotEng pe Press press + 2400 0 -2213.321 -2213.321 -3384.186 3384.186 + 2410 0.024501159 -2213.3225 -2213.3225 -3383.9422 3383.9422 + 2420 0.093404133 -2213.3277 -2213.3277 -3382.2289 3382.2289 + 2430 0.09588354 -2213.3308 -2213.3308 -3385.3794 3385.3794 + 2440 0.00052563339 -2213.3336 -2213.3336 -3384.6683 3384.6683 + 2450 0.013765662 -2213.3347 -2213.3347 -3383.1688 3383.1688 + 2460 0.07269088 -2213.3361 -2213.3361 -3382.5478 3382.5478 + 2470 0.012411042 -2213.3367 -2213.3367 -3383.5114 3383.5114 + 2480 0.0015003043 -2213.3368 -2213.3368 -3383.5746 3383.5746 + 2490 0.0032965085 -2213.337 -2213.337 -3383.5172 3383.5172 + 2500 0.00022872105 -2213.3372 -2213.3372 -3383.3879 3383.3879 + 2510 0.0017233536 -2213.3373 -2213.3373 -3383.4068 3383.4068 + 2520 1.3302277e-05 -2213.3374 -2213.3374 -3383.4084 3383.4084 + 2530 9.9340317e-05 -2213.3374 -2213.3374 -3383.3856 3383.3856 + 2531 0.00014963483 -2213.3374 -2213.3374 -3383.3936 3383.3936 +Loop time of 0.129195 on 1 procs for 131 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.3210167 -2213.33737001 -2213.33737209 + Force two-norm initial, final = 0.573053 0.00490692 + Force max component initial, final = 0.0497961 0.00035626 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 131 131 + +Pair time (%) = 0.117875 (91.2382) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00112295 (0.86919) +Outpt time (%) = 0.000858784 (0.664718) +Other time (%) = 0.00933814 (7.22793) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.1217 Mbytes +Step Temp PotEng pe Press press + 2531 0 -2213.3374 -2213.3374 -3383.3947 3383.3947 + 2532 1.5698845e-08 -2213.3374 -2213.3374 -3383.3947 3383.3947 +Loop time of 0.00209403 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737209 -2213.33737209 -2213.33737209 + Force two-norm initial, final = 0.00490692 0.00490692 + Force max component initial, final = 0.00035626 0.00035626 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00189018 (90.2653) +Neigh time (%) = 0 (0) +Comm time (%) = 1.57356e-05 (0.751452) +Outpt time (%) = 0 (0) +Other time (%) = 0.000188112 (8.98326) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.1217 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 0.121095 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.80835 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 0.058162 on 1 procs for 24 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2026.84148939 -2213.3181166 -2213.32469281 + 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 (%) = 0.174609 (300.212) +Neigh time (%) = 0.00351477 (6.04307) +Comm time (%) = 0.00101471 (1.74463) +Outpt time (%) = 0.000335217 (0.57635) +Other time (%) = -0.121312 (-208.576) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 5.61761 Mbytes +Step Temp PotEng pe Press press + 2450 0 -2213.321 -2213.321 -3384.186 3384.186 + 2460 0.024562675 -2213.3225 -2213.3225 -3383.9418 3383.9418 + 2470 0.09923487 -2213.3278 -2213.3278 -3382.1791 3382.1791 + 2480 0.090866579 -2213.3306 -2213.3306 -3385.4655 3385.4655 + 2490 0.00036537163 -2213.3339 -2213.3339 -3384.5402 3384.5402 + 2500 0.012547112 -2213.3348 -2213.3348 -3383.3282 3383.3282 + 2510 0.0032691262 -2213.3357 -2213.3357 -3383.5556 3383.5556 + 2520 0.012418268 -2213.3362 -2213.3362 -3383.6597 3383.6597 + 2530 2.0574085e-05 -2213.3368 -2213.3368 -3383.5876 3383.5876 + 2540 0.001079706 -2213.3369 -2213.3369 -3383.4188 3383.4188 + 2550 0.0057313792 -2213.3371 -2213.3371 -3383.175 3383.175 + 2560 0.0001334048 -2213.3373 -2213.3373 -3383.3898 3383.3898 + 2562 0.00021256673 -2213.3373 -2213.3373 -3383.4036 3383.4036 +Loop time of 0.11182 on 1 procs for 112 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.3210167 -2213.33732818 -2213.33732993 + Force two-norm initial, final = 0.573053 0.00864968 + Force max component initial, final = 0.0497961 0.000610058 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 112 112 + +Pair time (%) = 0.101031 (90.3515) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000922203 (0.824721) +Outpt time (%) = 0.000738144 (0.660118) +Other time (%) = 0.00912857 (8.16363) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.61761 Mbytes +Step Temp PotEng pe Press press + 2562 0 -2213.3373 -2213.3373 -3383.405 3383.405 + 2563 4.8780797e-08 -2213.3373 -2213.3373 -3383.405 3383.405 +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 = + -2213.33732993 -2213.33732993 -2213.33732993 + Force two-norm initial, final = 0.00864968 0.00864968 + Force max component initial, final = 0.000610058 0.000610058 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185704 (87.5562) +Neigh time (%) = 0 (0) +Comm time (%) = 1.62125e-05 (0.764388) +Outpt time (%) = 0 (0) +Other time (%) = 0.000247717 (11.6794) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.61761 Mbytes +Step Temp PotEng pe Press press + 2350 2388.0608 -2036.9015 -2036.9015 16786.512 -16786.512 +Memory usage per processor = 4.12988 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 0.12073 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 4.81652 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 12864.715 -12864.715 +Loop time of 0.051008 on 1 procs for 22 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2036.61592584 -2213.28375734 -2213.29931474 + Force two-norm initial, final = 68.5711 0.498682 + Force max component initial, final = 6.85065 0.0454501 + Final line search alpha, max atom move = 0.125 0.00568126 + Iterations, force evaluations = 22 43 + +Pair time (%) = 0.167147 (327.688) +Neigh time (%) = 0.00353098 (6.9224) +Comm time (%) = 0.000908613 (1.78132) +Outpt time (%) = 0.000420809 (0.824986) +Other time (%) = -0.120999 (-237.216) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes +Step Temp PotEng pe Press press + 2400 0 -2213.307 -2213.307 -3381.196 3381.196 + 2410 0.018189284 -2213.308 -2213.308 -3381.5982 3381.5982 + 2420 0.16557901 -2213.3159 -2213.3159 -3384.3226 3384.3226 + 2430 0.21399096 -2213.3284 -2213.3284 -3381.2665 3381.2665 + 2440 0.00021402515 -2213.3326 -2213.3326 -3382.9327 3382.9327 + 2450 0.022820559 -2213.3339 -2213.3339 -3384.1941 3384.1941 + 2460 0.00019130829 -2213.336 -2213.336 -3383.2448 3383.2448 + 2470 0.0096314113 -2213.3366 -2213.3366 -3383.4905 3383.4905 + 2480 0.0023157305 -2213.3368 -2213.3368 -3383.4329 3383.4329 + 2490 0.00058756774 -2213.3371 -2213.3371 -3383.3953 3383.3953 + 2500 0.00031080847 -2213.3372 -2213.3372 -3383.4019 3383.4019 + 2510 0.0022039693 -2213.3373 -2213.3373 -3383.405 3383.405 + 2520 4.8647358e-06 -2213.3374 -2213.3374 -3383.3966 3383.3966 + 2523 1.971264e-05 -2213.3374 -2213.3374 -3383.3966 3383.3966 +Loop time of 0.124335 on 1 procs for 123 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.30695675 -2213.33736161 -2213.33736193 + Force two-norm initial, final = 0.481256 0.00575462 + Force max component initial, final = 0.0519309 0.000379048 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 123 123 + +Pair time (%) = 0.110063 (88.5216) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00116706 (0.93864) +Outpt time (%) = 0.000810146 (0.651583) +Other time (%) = 0.0122945 (9.88823) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.62579 Mbytes +Step Temp PotEng pe Press press + 2523 0 -2213.3374 -2213.3374 -3383.3967 3383.3967 + 2524 2.1591479e-08 -2213.3374 -2213.3374 -3383.3967 3383.3967 +Loop time of 0.00216103 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33736193 -2213.33736193 -2213.33736193 + Force two-norm initial, final = 0.00575462 0.00575462 + Force max component initial, final = 0.000379048 0.000379048 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00190401 (88.1068) +Neigh time (%) = 0 (0) +Comm time (%) = 1.71661e-05 (0.794351) +Outpt time (%) = 0 (0) +Other time (%) = 0.000239849 (11.0989) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.62579 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 0.121078 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.31244 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 12862.404 -12862.404 +Loop time of 0.046386 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2026.68971759 -2213.26482508 -2213.28141777 + Force two-norm initial, final = 69.2525 0.70445 + Force max component initial, final = 7.14223 0.0836465 + Final line search alpha, max atom move = 0.25 0.0209116 + Iterations, force evaluations = 21 38 + +Pair time (%) = 0.163125 (351.669) +Neigh time (%) = 0.00348854 (7.52068) +Comm time (%) = 0.000864029 (1.86269) +Outpt time (%) = 0.000329733 (0.710846) +Other time (%) = -0.121422 (-261.763) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 5.1217 Mbytes +Step Temp PotEng pe Press press + 2450 0 -2213.307 -2213.307 -3381.196 3381.196 + 2460 0.018180123 -2213.308 -2213.308 -3381.5982 3381.5982 + 2470 0.15684771 -2213.3158 -2213.3158 -3384.366 3384.366 + 2480 0.22046467 -2213.3284 -2213.3284 -3381.0621 3381.0621 + 2490 0.062304258 -2213.3328 -2213.3328 -3382.6345 3382.6345 + 2500 0.025869617 -2213.3345 -2213.3345 -3383.875 3383.875 + 2510 0.0025412277 -2213.3364 -2213.3364 -3383.1701 3383.1701 + 2520 0.00095850595 -2213.3365 -2213.3365 -3383.6316 3383.6316 + 2530 0.0048765472 -2213.3368 -2213.3368 -3383.2483 3383.2483 + 2540 0.0014821382 -2213.3372 -2213.3372 -3383.359 3383.359 + 2550 0.00039110736 -2213.3372 -2213.3372 -3383.4035 3383.4035 + 2560 0.0016424847 -2213.3373 -2213.3373 -3383.4556 3383.4556 + 2570 2.9377102e-05 -2213.3373 -2213.3373 -3383.4119 3383.4119 + 2580 7.0937056e-06 -2213.3373 -2213.3373 -3383.3988 3383.3988 + 2590 0.00010627802 -2213.3373 -2213.3373 -3383.4002 3383.4002 + 2600 0.00058242432 -2213.3374 -2213.3374 -3383.3932 3383.3932 + 2610 7.1444996e-06 -2213.3374 -2213.3374 -3383.3947 3383.3947 + 2612 1.6230703e-05 -2213.3374 -2213.3374 -3383.3953 3383.3953 +Loop time of 0.161645 on 1 procs for 162 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.30695675 -2213.33738342 -2213.33738365 + Force two-norm initial, final = 0.481256 0.00372773 + Force max component initial, final = 0.0519309 0.000320677 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 162 162 + +Pair time (%) = 0.147224 (91.0788) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00131655 (0.814469) +Outpt time (%) = 0.00107503 (0.665056) +Other time (%) = 0.0120292 (7.44172) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.1217 Mbytes +Step Temp PotEng pe Press press + 2612 0 -2213.3374 -2213.3374 -3383.3954 3383.3954 + 2613 9.0601814e-09 -2213.3374 -2213.3374 -3383.3954 3383.3954 +Loop time of 0.00220108 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738365 -2213.33738365 -2213.33738365 + Force two-norm initial, final = 0.00372773 0.00372773 + Force max component initial, final = 0.000320677 0.000320677 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.0019362 (87.9658) +Neigh time (%) = 0 (0) +Comm time (%) = 1.57356e-05 (0.714905) +Outpt time (%) = 0 (0) +Other time (%) = 0.000249147 (11.3193) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.1217 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 2364.9068 -2027.3747 -2027.3747 13348.894 -13348.894 + 2500 2355.0465 -2027.3166 -2027.3166 14112.38 -14112.38 +Loop time of 0.12358 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.80835 Mbytes +Step Temp PotEng pe Press press + 2500 2355.0465 -2027.3166 -2027.3166 14112.38 -14112.38 + 2523 2355.0465 -2213.3154 -2213.3154 12789.52 -12789.52 +Loop time of 0.0536411 on 1 procs for 23 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2027.31661856 -2213.30142478 -2213.31535033 + Force two-norm initial, final = 69.1347 0.476573 + Force max component initial, final = 7.12686 0.0601496 + Final line search alpha, max atom move = 0.0792923 0.0047694 + Iterations, force evaluations = 23 46 + +Pair time (%) = 0.172709 (321.972) +Neigh time (%) = 0.00349355 (6.51282) +Comm time (%) = 0.00100446 (1.87255) +Outpt time (%) = 0.000332117 (0.619147) +Other time (%) = -0.123899 (-230.977) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 5.61761 Mbytes +Step Temp PotEng pe Press press + 2500 0 -2213.307 -2213.307 -3381.196 3381.196 + 2510 0.018047875 -2213.308 -2213.308 -3381.598 3381.598 + 2520 0.14319076 -2213.3156 -2213.3156 -3384.393 3384.393 + 2530 0.25468186 -2213.3289 -2213.3289 -3380.9672 3380.9672 + 2540 0.056941333 -2213.3325 -2213.3325 -3383.0963 3383.0963 + 2550 0.028259241 -2213.3343 -2213.3343 -3382.9115 3382.9115 + 2560 0.0055107411 -2213.3364 -2213.3364 -3383.6265 3383.6265 + 2570 0.00065858332 -2213.3366 -2213.3366 -3383.4436 3383.4436 + 2580 0.0056706084 -2213.3369 -2213.3369 -3383.3307 3383.3307 + 2590 0.00020004931 -2213.3373 -2213.3373 -3383.457 3383.457 + 2600 0.00032656529 -2213.3373 -2213.3373 -3383.4445 3383.4445 + 2610 0.0011945625 -2213.3374 -2213.3374 -3383.3764 3383.3764 + 2613 1.5438392e-05 -2213.3374 -2213.3374 -3383.3862 3383.3862 +Loop time of 0.112168 on 1 procs for 113 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.30695675 -2213.33736432 -2213.33736474 + Force two-norm initial, final = 0.481256 0.00664354 + Force max component initial, final = 0.0519309 0.000566895 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 113 113 + +Pair time (%) = 0.102127 (91.048) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000925541 (0.825139) +Outpt time (%) = 0.000790119 (0.704408) +Other time (%) = 0.00832558 (7.42243) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.61761 Mbytes +Step Temp PotEng pe Press press + 2613 0 -2213.3374 -2213.3374 -3383.3863 3383.3863 + 2614 2.8777174e-08 -2213.3374 -2213.3374 -3383.3863 3383.3863 +Loop time of 0.00211596 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33736474 -2213.33736474 -2213.33736474 + Force two-norm initial, final = 0.00664354 0.00664354 + Force max component initial, final = 0.000566895 0.000566895 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00190306 (89.938) +Neigh time (%) = 0 (0) +Comm time (%) = 1.4782e-05 (0.698592) +Outpt time (%) = 0 (0) +Other time (%) = 0.000198126 (9.36338) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.61761 Mbytes +Step Temp PotEng pe Press press + 2500 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 + 2510 2391.4653 -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 2356.7528 -2027.8259 -2027.8259 13266.674 -13266.674 + 2550 2346.753 -2027.9392 -2027.9392 14026.792 -14026.792 +Loop time of 0.120725 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.30426 Mbytes +Step Temp PotEng pe Press press + 2550 2346.753 -2027.9392 -2027.9392 14026.792 -14026.792 + 2571 2346.753 -2213.2673 -2213.2673 12723.499 -12723.499 +Loop time of 0.046308 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2027.93923895 -2213.25177443 -2213.2673136 + Force two-norm initial, final = 69.026 0.525238 + Force max component initial, final = 7.11239 0.0927077 + Final line search alpha, max atom move = 0.0831899 0.00771234 + Iterations, force evaluations = 21 38 + +Pair time (%) = 0.162641 (351.215) +Neigh time (%) = 0.00346112 (7.47413) +Comm time (%) = 0.000874758 (1.889) +Outpt time (%) = 0.000405073 (0.874736) +Other time (%) = -0.121073 (-261.452) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 6.11352 Mbytes +Step Temp PotEng pe Press press + 2550 0 -2213.307 -2213.307 -3381.196 3381.196 + 2560 0.018060131 -2213.308 -2213.308 -3381.598 3381.598 + 2570 0.1425657 -2213.3156 -2213.3156 -3384.3993 3384.3993 + 2580 0.23728158 -2213.3286 -2213.3286 -3381.0507 3381.0507 + 2590 0.06148011 -2213.3329 -2213.3329 -3383.1344 3383.1344 + 2600 0.029400173 -2213.3346 -2213.3346 -3382.9587 3382.9587 + 2610 0.00065650591 -2213.3365 -2213.3365 -3383.1326 3383.1326 + 2620 0.0015557012 -2213.3369 -2213.3369 -3383.5639 3383.5639 + 2630 0.0003471409 -2213.337 -2213.337 -3383.4413 3383.4413 + 2640 0.0023970804 -2213.3371 -2213.3371 -3383.4377 3383.4377 + 2650 0.00028149484 -2213.3373 -2213.3373 -3383.4172 3383.4172 + 2660 0.00012964728 -2213.3373 -2213.3373 -3383.3928 3383.3928 + 2670 0.00061713131 -2213.3373 -2213.3373 -3383.3852 3383.3852 + 2680 2.6220663e-06 -2213.3374 -2213.3374 -3383.3935 3383.3935 + 2690 7.0666939e-05 -2213.3374 -2213.3374 -3383.4014 3383.4014 + 2700 2.4843042e-06 -2213.3374 -2213.3374 -3383.3947 3383.3947 + 2702 9.4692414e-06 -2213.3374 -2213.3374 -3383.3948 3383.3948 +Loop time of 0.150415 on 1 procs for 152 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.30695675 -2213.33737822 -2213.33737842 + Force two-norm initial, final = 0.481256 0.00371103 + Force max component initial, final = 0.0519309 0.000326815 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 152 152 + +Pair time (%) = 0.137302 (91.2821) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00123119 (0.818531) +Outpt time (%) = 0.00100255 (0.666523) +Other time (%) = 0.0108793 (7.23284) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 6.11352 Mbytes +Step Temp PotEng pe Press press + 2702 0 -2213.3374 -2213.3374 -3383.3948 3383.3948 + 2703 8.9792178e-09 -2213.3374 -2213.3374 -3383.3948 3383.3948 +Loop time of 0.00210404 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737842 -2213.33737842 -2213.33737842 + Force two-norm initial, final = 0.00371103 0.00371103 + Force max component initial, final = 0.000326815 0.000326815 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00190115 (90.3569) +Neigh time (%) = 0 (0) +Comm time (%) = 1.69277e-05 (0.804533) +Outpt time (%) = 0 (0) +Other time (%) = 0.000185966 (8.83853) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 6.11352 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 13623.45 -13623.45 + 2590 2353.0259 -2028.0517 -2028.0517 13230.376 -13230.376 + 2600 2343.4006 -2028.2365 -2028.2365 13993.758 -13993.758 +Loop time of 0.120947 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.80017 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 12713.263 -12713.263 +Loop time of 0.0508509 on 1 procs for 22 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2028.23653306 -2213.27970864 -2213.29716109 + Force two-norm initial, final = 68.9784 0.771583 + Force max component initial, final = 7.10589 0.100529 + Final line search alpha, max atom move = 0.0587846 0.00590955 + Iterations, force evaluations = 22 43 + +Pair time (%) = 0.167159 (328.723) +Neigh time (%) = 0.00351405 (6.9105) +Comm time (%) = 0.00103235 (2.03016) +Outpt time (%) = 0.000347137 (0.682658) +Other time (%) = -0.121201 (-238.347) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 6.60943 Mbytes +Step Temp PotEng pe Press press + 2600 0 -2213.307 -2213.307 -3381.196 3381.196 + 2610 0.018132971 -2213.308 -2213.308 -3381.5982 3381.5982 + 2620 0.15272291 -2213.3158 -2213.3158 -3384.3705 3384.3705 + 2630 0.22947086 -2213.3285 -2213.3285 -3380.9348 3380.9348 + 2640 0.00018544562 -2213.3324 -2213.3324 -3383.1646 3383.1646 + 2650 0.021744424 -2213.3336 -2213.3336 -3384.2062 3384.2062 + 2660 0.0013892688 -2213.335 -2213.335 -3383.2662 3383.2662 + 2670 0.01301189 -2213.3358 -2213.3358 -3383.3732 3383.3732 + 2680 1.0549442e-05 -2213.3366 -2213.3366 -3383.5605 3383.5605 + 2690 0.001591511 -2213.3367 -2213.3367 -3383.4649 3383.4649 + 2700 0.0078777486 -2213.3372 -2213.3372 -3383.3014 3383.3014 + 2710 2.8314469e-05 -2213.3373 -2213.3373 -3383.423 3383.423 + 2720 0.00043820676 -2213.3373 -2213.3373 -3383.3957 3383.3957 + 2728 2.7699696e-05 -2213.3374 -2213.3374 -3383.3945 3383.3945 +Loop time of 0.127283 on 1 procs for 128 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.30695675 -2213.33735523 -2213.33735585 + Force two-norm initial, final = 0.481256 0.00635255 + Force max component initial, final = 0.0519309 0.000399826 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 128 128 + +Pair time (%) = 0.115845 (91.014) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00105953 (0.832422) +Outpt time (%) = 0.000803947 (0.631622) +Other time (%) = 0.00957417 (7.52195) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 6.60943 Mbytes +Step Temp PotEng pe Press press + 2728 0 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 2729 2.6311471e-08 -2213.3374 -2213.3374 -3383.3946 3383.3946 +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 = + -2213.33735585 -2213.33735585 -2213.33735585 + Force two-norm initial, final = 0.00635255 0.00635255 + Force max component initial, final = 0.000399826 0.000399826 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00189805 (89.4897) +Neigh time (%) = 0 (0) +Comm time (%) = 1.81198e-05 (0.854317) +Outpt time (%) = 0 (0) +Other time (%) = 0.000204802 (9.65603) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 6.60943 Mbytes +Step Temp PotEng pe Press press + 2450 2364.6364 -2026.6897 -2026.6897 14214.301 -14214.301 +Memory usage per processor = 4.12988 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 14240.802 -14240.802 + 2470 2334.4086 -2026.3216 -2026.3216 13265.792 -13265.792 + 2480 2325.0637 -2026.4365 -2026.4365 11282.319 -11282.319 + 2490 2371.2479 -2030.1612 -2030.1612 11600.19 -11600.19 + 2500 2290.647 -2025.4626 -2025.4626 14075.039 -14075.039 +Loop time of 0.121514 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 4.81652 Mbytes +Step Temp PotEng pe Press press + 2500 2290.647 -2025.4626 -2025.4626 14075.039 -14075.039 + 2520 2290.647 -2213.2185 -2213.2185 12340.847 -12340.847 +Loop time of 0.0438869 on 1 procs for 20 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2025.46264415 -2213.19693829 -2213.21848619 + Force two-norm initial, final = 69.8765 0.704411 + Force max component initial, final = 5.70526 0.106027 + Final line search alpha, max atom move = 0.0411701 0.00436513 + Iterations, force evaluations = 20 35 + +Pair time (%) = 0.161828 (368.739) +Neigh time (%) = 0.00272775 (6.2154) +Comm time (%) = 0.000828981 (1.8889) +Outpt time (%) = 0.000332117 (0.756757) +Other time (%) = -0.12183 (-277.6) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 4.62579 Mbytes +Step Temp PotEng pe Press press + 2500 0 -2213.2814 -2213.2814 -3378.0783 3378.0783 + 2510 0.037187211 -2213.2836 -2213.2836 -3379.6881 3379.6881 + 2520 0.16243442 -2213.2928 -2213.2928 -3390.7957 3390.7957 + 2530 0.37283624 -2213.31 -2213.31 -3375.7908 3375.7908 + 2540 0.25055919 -2213.3325 -2213.3325 -3383.3135 3383.3135 + 2550 0.00015430539 -2213.3332 -2213.3332 -3381.9033 3381.9033 + 2560 0.00948037 -2213.3338 -2213.3338 -3383.6969 3383.6969 + 2570 0.031061417 -2213.3352 -2213.3352 -3382.0469 3382.0469 + 2580 3.7454087e-05 -2213.3369 -2213.3369 -3383.7998 3383.7998 + 2590 0.0012267236 -2213.337 -2213.337 -3383.3 3383.3 + 2600 0.0016426719 -2213.3372 -2213.3372 -3382.9604 3382.9604 + 2610 0.00093906345 -2213.3373 -2213.3373 -3383.4355 3383.4355 + 2620 0.00067200925 -2213.3373 -2213.3373 -3383.6891 3383.6891 + 2630 2.0651673e-05 -2213.3373 -2213.3373 -3383.486 3383.486 + 2640 8.0993178e-05 -2213.3374 -2213.3374 -3383.3252 3383.3252 + 2643 0.00029433326 -2213.3374 -2213.3374 -3383.3935 3383.3935 +Loop time of 0.141367 on 1 procs for 143 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.28141777 -2213.33735883 -2213.337362 + Force two-norm initial, final = 0.70445 0.00571095 + Force max component initial, final = 0.0836465 0.000385484 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 143 143 + +Pair time (%) = 0.129114 (91.3326) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00118494 (0.838202) +Outpt time (%) = 0.0009377 (0.663309) +Other time (%) = 0.0101302 (7.16587) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.62579 Mbytes +Step Temp PotEng pe Press press + 2643 0 -2213.3374 -2213.3374 -3383.3955 3383.3955 + 2644 2.1265002e-08 -2213.3374 -2213.3374 -3383.3955 3383.3955 +Loop time of 0.00211 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.337362 -2213.337362 -2213.337362 + Force two-norm initial, final = 0.00571095 0.00571095 + Force max component initial, final = 0.000385484 0.000385484 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.0019052 (90.2938) +Neigh time (%) = 0 (0) +Comm time (%) = 1.71661e-05 (0.813559) +Outpt time (%) = 0 (0) +Other time (%) = 0.000187635 (8.89266) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.62579 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 0.121039 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.31244 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 0.0473371 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2027.71457381 -2213.25268375 -2213.26622677 + Force two-norm initial, final = 69.075 0.345064 + Force max component initial, final = 7.11859 0.0373437 + Final line search alpha, max atom move = 0.0502218 0.00187547 + Iterations, force evaluations = 21 39 + +Pair time (%) = 0.163976 (346.4) +Neigh time (%) = 0.00351572 (7.42699) +Comm time (%) = 0.000893354 (1.88722) +Outpt time (%) = 0.000335932 (0.709659) +Other time (%) = -0.121384 (-256.424) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 5.1217 Mbytes +Step Temp PotEng pe Press press + 2550 0 -2213.2814 -2213.2814 -3378.0783 3378.0783 + 2560 0.037291415 -2213.2836 -2213.2836 -3379.6889 3379.6889 + 2570 0.16674537 -2213.2928 -2213.2928 -3390.8401 3390.8401 + 2580 0.3445975 -2213.3092 -2213.3092 -3375.4815 3375.4815 + 2590 0.20091635 -2213.3323 -2213.3323 -3383.1414 3383.1414 + 2600 0.00011089397 -2213.333 -2213.333 -3382.6276 3382.6276 + 2610 0.0079495138 -2213.3335 -2213.3335 -3383.671 3383.671 + 2620 0.031367263 -2213.3351 -2213.3351 -3382.5637 3382.5637 + 2630 2.7568826e-05 -2213.3369 -2213.3369 -3383.759 3383.759 + 2640 0.0012735193 -2213.337 -2213.337 -3383.3249 3383.3249 + 2650 0.010850676 -2213.3373 -2213.3373 -3383.0989 3383.0989 + 2660 0.0047274036 -2213.3373 -2213.3373 -3383.1745 3383.1745 + 2666 1.1231904e-05 -2213.3374 -2213.3374 -3383.3907 3383.3907 +Loop time of 0.115469 on 1 procs for 116 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.28141777 -2213.33735879 -2213.33735901 + Force two-norm initial, final = 0.70445 0.00963911 + Force max component initial, final = 0.0836465 0.000968289 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 116 116 + +Pair time (%) = 0.105098 (91.0186) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000965834 (0.836444) +Outpt time (%) = 0.000735998 (0.637399) +Other time (%) = 0.0086689 (7.50756) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.1217 Mbytes +Step Temp PotEng pe Press press + 2666 0 -2213.3374 -2213.3374 -3383.3907 3383.3907 + 2667 6.057913e-08 -2213.3374 -2213.3374 -3383.3907 3383.3907 +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 = + -2213.33735901 -2213.33735901 -2213.33735901 + Force two-norm initial, final = 0.00963911 0.00963911 + Force max component initial, final = 0.000968289 0.000968289 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00190306 (89.5144) +Neigh time (%) = 0 (0) +Comm time (%) = 1.69277e-05 (0.796232) +Outpt time (%) = 0 (0) +Other time (%) = 0.000205994 (9.68936) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.1217 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 14837.555 -14837.555 + 2580 2399.6464 -2029.7269 -2029.7269 13678.086 -13678.086 + 2590 2358.8033 -2027.74 -2027.74 13289.324 -13289.324 + 2600 2349.4116 -2027.8013 -2027.8013 14056.514 -14056.514 +Loop time of 0.121066 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.80835 Mbytes +Step Temp PotEng pe Press press + 2600 2349.4116 -2027.8013 -2027.8013 14056.514 -14056.514 + 2621 2349.4116 -2213.2668 -2213.2668 12744.08 -12744.08 +Loop time of 0.04719 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2027.80126821 -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 (%) = 0.163865 (347.245) +Neigh time (%) = 0.00352073 (7.46076) +Comm time (%) = 0.000873566 (1.85117) +Outpt time (%) = 0.000333071 (0.705809) +Other time (%) = -0.121402 (-257.263) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 5.61761 Mbytes +Step Temp PotEng pe Press press + 2600 0 -2213.2814 -2213.2814 -3378.0783 3378.0783 + 2610 0.037349643 -2213.2836 -2213.2836 -3379.6894 3379.6894 + 2620 0.17002388 -2213.2928 -2213.2928 -3390.8617 3390.8617 + 2630 0.34158565 -2213.3091 -2213.3091 -3375.3437 3375.3437 + 2640 0.17265407 -2213.3322 -2213.3322 -3382.6995 3382.6995 + 2650 0.014173491 -2213.3331 -2213.3331 -3383.3317 3383.3317 + 2660 0.053989095 -2213.3355 -2213.3355 -3382.8002 3382.8002 + 2670 0.012350449 -2213.3368 -2213.3368 -3382.9325 3382.9325 + 2680 0.0002112718 -2213.3371 -2213.3371 -3383.6053 3383.6053 + 2690 0.0015827935 -2213.3372 -2213.3372 -3383.4655 3383.4655 + 2700 0.00010414704 -2213.3373 -2213.3373 -3383.5744 3383.5744 + 2709 0.00017298821 -2213.3374 -2213.3374 -3383.3622 3383.3622 +Loop time of 0.109116 on 1 procs for 109 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.28141777 -2213.33735975 -2213.33736126 + Force two-norm initial, final = 0.70445 0.00840223 + Force max component initial, final = 0.0836465 0.00131024 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 109 109 + +Pair time (%) = 0.0993955 (91.0915) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000900745 (0.825493) +Outpt time (%) = 0.000668049 (0.612237) +Other time (%) = 0.00815177 (7.47073) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.61761 Mbytes +Step Temp PotEng pe Press press + 2709 0 -2213.3374 -2213.3374 -3383.3634 3383.3634 + 2710 4.6029652e-08 -2213.3374 -2213.3374 -3383.3634 3383.3634 +Loop time of 0.00225401 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33736126 -2213.33736126 -2213.33736126 + Force two-norm initial, final = 0.00840223 0.00840223 + Force max component initial, final = 0.00131024 0.00131024 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00203991 (90.5014) +Neigh time (%) = 0 (0) +Comm time (%) = 1.5974e-05 (0.708695) +Outpt time (%) = 0 (0) +Other time (%) = 0.000198126 (8.78993) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.61761 Mbytes +Step Temp PotEng pe Press press + 2500 2290.647 -2025.4626 -2025.4626 14075.039 -14075.039 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2500 2290.647 -2025.4626 -2025.4626 14075.039 -14075.039 + 2510 2297.5821 -2026.5091 -2026.5091 14073.29 -14073.29 + 2520 2445.8238 -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 0.120503 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 4.81652 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 12723.958 -12723.958 +Loop time of 0.057369 on 1 procs for 22 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2032.50174736 -2213.28152504 -2213.29999413 + Force two-norm initial, final = 69.4604 0.532617 + Force max component initial, final = 6.53395 0.0661111 + Final line search alpha, max atom move = 0.0617721 0.00408382 + Iterations, force evaluations = 22 48 + +Pair time (%) = 0.174106 (303.485) +Neigh time (%) = 0.0028038 (4.88731) +Comm time (%) = 0.00104856 (1.82776) +Outpt time (%) = 0.000330687 (0.57642) +Other time (%) = -0.12092 (-210.777) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes +Step Temp PotEng pe Press press + 2550 0 -2213.2185 -2213.2185 -3391.4696 3391.4696 + 2560 0.038508166 -2213.2208 -2213.2208 -3391.5366 3391.5366 + 2570 0.28985382 -2213.2362 -2213.2362 -3391.5262 3391.5262 + 2580 0.84338735 -2213.2797 -2213.2797 -3384.0172 3384.0172 + 2590 0.39321119 -2213.3308 -2213.3308 -3377.8668 3377.8668 + 2600 0.038762082 -2213.3335 -2213.3335 -3381.3585 3381.3585 + 2610 0.016999244 -2213.3354 -2213.3354 -3384.0315 3384.0315 + 2620 0.00084955068 -2213.3356 -2213.3356 -3384.0579 3384.0579 + 2630 0.001088443 -2213.3363 -2213.3363 -3382.8626 3382.8626 + 2640 0.0030553708 -2213.3365 -2213.3365 -3383.7443 3383.7443 + 2650 0.00093162151 -2213.337 -2213.337 -3383.7507 3383.7507 + 2660 0.00032884233 -2213.3371 -2213.3371 -3383.4206 3383.4206 + 2670 0.001894289 -2213.3372 -2213.3372 -3383.3076 3383.3076 + 2680 0.0033277836 -2213.3374 -2213.3374 -3383.3405 3383.3405 + 2687 0.00088026818 -2213.3374 -2213.3374 -3383.4087 3383.4087 +Loop time of 0.135641 on 1 procs for 137 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.21848619 -2213.33736317 -2213.3373674 + Force two-norm initial, final = 0.704411 0.00538457 + Force max component initial, final = 0.106027 0.000385627 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 137 137 + +Pair time (%) = 0.123737 (91.2242) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00120211 (0.886242) +Outpt time (%) = 0.000869036 (0.640689) +Other time (%) = 0.00983238 (7.24884) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.62579 Mbytes +Step Temp PotEng pe Press press + 2687 0 -2213.3374 -2213.3374 -3383.4148 3383.4148 + 2688 1.8903847e-08 -2213.3374 -2213.3374 -3383.4148 3383.4148 +Loop time of 0.00211287 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.3373674 -2213.3373674 -2213.3373674 + Force two-norm initial, final = 0.00538457 0.00538457 + Force max component initial, final = 0.000385627 0.000385627 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185895 (87.9824) +Neigh time (%) = 0 (0) +Comm time (%) = 1.62125e-05 (0.767321) +Outpt time (%) = 0 (0) +Other time (%) = 0.000237703 (11.2503) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.62579 Mbytes +Step Temp PotEng pe Press press + 2550 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 + 2560 2388.4936 -2027.9002 -2027.9002 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 0.12076 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.31244 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 0.0500629 on 1 procs for 22 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2028.61364179 -2213.28019217 -2213.29711701 + Force two-norm initial, final = 68.8949 0.587493 + Force max component initial, final = 7.09529 0.155851 + Final line search alpha, max atom move = 0.0793543 0.0123674 + Iterations, force evaluations = 22 42 + +Pair time (%) = 0.166397 (332.375) +Neigh time (%) = 0.00345993 (6.91117) +Comm time (%) = 0.000894785 (1.78732) +Outpt time (%) = 0.000328541 (0.656256) +Other time (%) = -0.121017 (-241.73) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 5.1217 Mbytes +Step Temp PotEng pe Press press + 2600 0 -2213.2185 -2213.2185 -3391.4696 3391.4696 + 2610 0.038501586 -2213.2208 -2213.2208 -3391.5366 3391.5366 + 2620 0.29517111 -2213.2363 -2213.2363 -3391.4899 3391.4899 + 2630 0.79292448 -2213.2794 -2213.2794 -3384.3891 3384.3891 + 2640 0.40937593 -2213.3303 -2213.3303 -3377.6902 3377.6902 + 2650 0.00026914839 -2213.3335 -2213.3335 -3381.9826 3381.9826 + 2660 0.016801696 -2213.3345 -2213.3345 -3383.4858 3383.4858 + 2670 0.030433235 -2213.3356 -2213.3356 -3382.6553 3382.6553 + 2680 0.00086883933 -2213.3365 -2213.3365 -3383.0665 3383.0665 + 2690 0.0029000354 -2213.3367 -2213.3367 -3383.7931 3383.7931 + 2700 0.0010362308 -2213.3369 -2213.3369 -3383.445 3383.445 + 2710 0.0049463435 -2213.3371 -2213.3371 -3383.2517 3383.2517 + 2720 8.1880507e-05 -2213.3372 -2213.3372 -3383.3736 3383.3736 + 2730 0.00062272492 -2213.3373 -2213.3373 -3383.4303 3383.4303 + 2740 0.00013316373 -2213.3373 -2213.3373 -3383.401 3383.401 + 2750 6.6598857e-05 -2213.3373 -2213.3373 -3383.4002 3383.4002 + 2755 0.00018602952 -2213.3373 -2213.3373 -3383.4045 3383.4045 +Loop time of 0.154318 on 1 procs for 155 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.21848619 -2213.33733819 -2213.33734063 + Force two-norm initial, final = 0.704411 0.00794925 + Force max component initial, final = 0.106027 0.000628065 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 155 155 + +Pair time (%) = 0.139796 (90.5897) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00132203 (0.856692) +Outpt time (%) = 0.00104809 (0.679174) +Other time (%) = 0.0121517 (7.87446) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.1217 Mbytes +Step Temp PotEng pe Press press + 2755 0 -2213.3373 -2213.3373 -3383.4058 3383.4058 + 2756 4.1200354e-08 -2213.3373 -2213.3373 -3383.4058 3383.4058 +Loop time of 0.00212479 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33734063 -2213.33734063 -2213.33734063 + Force two-norm initial, final = 0.00794925 0.00794925 + Force max component initial, final = 0.000628065 0.000628065 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00190306 (89.5646) +Neigh time (%) = 0 (0) +Comm time (%) = 1.50204e-05 (0.706912) +Outpt time (%) = 0 (0) +Other time (%) = 0.000206709 (9.72846) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.1217 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 13801.21 -13801.21 +Loop time of 0.121009 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.80835 Mbytes +Step Temp PotEng pe Press press + 2650 2325.2127 -2029.4158 -2029.4158 13801.21 -13801.21 + 2670 2325.2127 -2213.2674 -2213.2674 12581.173 -12581.173 +Loop time of 0.0435698 on 1 procs for 20 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2029.41575112 -2213.24889787 -2213.26741817 + Force two-norm initial, final = 68.7534 0.613243 + Force max component initial, final = 7.07645 0.0841646 + Final line search alpha, max atom move = 0.0726548 0.00611496 + Iterations, force evaluations = 20 35 + +Pair time (%) = 0.1603 (367.916) +Neigh time (%) = 0.00350595 (8.04673) +Comm time (%) = 0.000852346 (1.95628) +Outpt time (%) = 0.000338078 (0.775945) +Other time (%) = -0.121427 (-278.695) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 5.61761 Mbytes +Step Temp PotEng pe Press press + 2650 0 -2213.2185 -2213.2185 -3391.4696 3391.4696 + 2660 0.038420458 -2213.2208 -2213.2208 -3391.5369 3391.5369 + 2670 0.28289844 -2213.2361 -2213.2361 -3391.5697 3391.5697 + 2680 0.85278096 -2213.28 -2213.28 -3383.8957 3383.8957 + 2690 0.19440825 -2213.3295 -2213.3295 -3381.8387 3381.8387 + 2700 0.036541414 -2213.331 -2213.331 -3382.4734 3382.4734 + 2710 0.011449437 -2213.3332 -2213.3332 -3384.3394 3384.3394 + 2720 0.030965418 -2213.3343 -2213.3343 -3383.9668 3383.9668 + 2730 0.0007213117 -2213.335 -2213.335 -3383.0841 3383.0841 + 2740 0.0050998679 -2213.3353 -2213.3353 -3383.8029 3383.8029 + 2750 0.00033794591 -2213.3364 -2213.3364 -3383.8266 3383.8266 + 2760 0.00046304902 -2213.3366 -2213.3366 -3383.4329 3383.4329 + 2770 0.0037633887 -2213.3368 -2213.3368 -3383.3816 3383.3816 + 2780 0.0026865071 -2213.3373 -2213.3373 -3383.1535 3383.1535 + 2788 0.0013287252 -2213.3373 -2213.3373 -3383.404 3383.404 +Loop time of 0.136842 on 1 procs for 138 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.21848619 -2213.33733463 -2213.33734111 + Force two-norm initial, final = 0.704411 0.0076481 + Force max component initial, final = 0.106027 0.000538147 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 138 138 + +Pair time (%) = 0.124695 (91.123) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00123072 (0.899371) +Outpt time (%) = 0.000868082 (0.634368) +Other time (%) = 0.0100486 (7.34323) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.61761 Mbytes +Step Temp PotEng pe Press press + 2788 0 -2213.3373 -2213.3373 -3383.4131 3383.4131 + 2789 3.8137788e-08 -2213.3373 -2213.3373 -3383.4131 3383.4131 +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 = + -2213.33734111 -2213.33734111 -2213.33734111 + Force two-norm initial, final = 0.0076481 0.0076481 + Force max component initial, final = 0.000538147 0.000538147 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00189996 (90.0045) +Neigh time (%) = 0 (0) +Comm time (%) = 1.71661e-05 (0.813192) +Outpt time (%) = 0 (0) +Other time (%) = 0.000193834 (9.18229) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.61761 Mbytes +Step Temp PotEng pe Press press + 2550 2345.8682 -2032.5017 -2032.5017 15431.88 -15431.88 +Memory usage per processor = 4.12988 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 2377.7617 -2037.2229 -2037.2229 13761.07 -13761.07 + 2580 2281.2513 -2032.055 -2032.055 14922.04 -14922.04 + 2590 2279.0533 -2032.9481 -2032.9481 13609.846 -13609.846 + 2600 2203.5753 -2028.7603 -2028.7603 12536.748 -12536.748 +Loop time of 0.124195 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 4.81652 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 0.0639169 on 1 procs for 23 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2028.76027686 -2213.29229023 -2213.31286579 + Force two-norm initial, final = 69.4409 0.558311 + Force max component initial, final = 5.78926 0.0508449 + Final line search alpha, max atom move = 0.0827799 0.00420893 + Iterations, force evaluations = 23 56 + +Pair time (%) = 0.183165 (286.567) +Neigh time (%) = 0.00373125 (5.83766) +Comm time (%) = 0.00103068 (1.61254) +Outpt time (%) = 0.000330687 (0.517369) +Other time (%) = -0.124341 (-194.535) + +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: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes +Step Temp PotEng pe Press press + 2600 0 -2213.3 -2213.3 -3387.6226 3387.6226 + 2610 0.021961069 -2213.3013 -2213.3013 -3387.4901 3387.4901 + 2620 0.16199633 -2213.3097 -2213.3097 -3385.9836 3385.9836 + 2630 0.34866892 -2213.3286 -2213.3286 -3381.7043 3381.7043 + 2640 0.042184673 -2213.3321 -2213.3321 -3383.1254 3383.1254 + 2650 0.017936621 -2213.3331 -2213.3331 -3383.6324 3383.6324 + 2660 0.04957513 -2213.3356 -2213.3356 -3382.6263 3382.6263 + 2670 0.00066960525 -2213.3362 -2213.3362 -3383.6494 3383.6494 + 2680 0.0002010626 -2213.3363 -2213.3363 -3383.4759 3383.4759 + 2690 0.0029070953 -2213.3365 -2213.3365 -3383.5287 3383.5287 + 2700 0.010579016 -2213.3371 -2213.3371 -3383.4637 3383.4637 + 2710 0.00010556534 -2213.3373 -2213.3373 -3383.4342 3383.4342 + 2720 4.017311e-05 -2213.3373 -2213.3373 -3383.3894 3383.3894 + 2730 0.00041027669 -2213.3373 -2213.3373 -3383.398 3383.398 +Loop time of 0.130638 on 1 procs for 130 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29999413 -2213.33731602 -2213.33732053 + Force two-norm initial, final = 0.532617 0.00985588 + Force max component initial, final = 0.0661111 0.000931893 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 130 130 + +Pair time (%) = 0.119609 (91.5574) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0010705 (0.81944) +Outpt time (%) = 0.000801802 (0.613759) +Other time (%) = 0.00915694 (7.00941) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.62579 Mbytes +Step Temp PotEng pe Press press + 2730 0 -2213.3373 -2213.3373 -3383.4008 3383.4008 + 2731 6.3334398e-08 -2213.3373 -2213.3373 -3383.4008 3383.4008 +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 = + -2213.33732053 -2213.33732053 -2213.33732053 + Force two-norm initial, final = 0.00985588 0.00985588 + Force max component initial, final = 0.000931893 0.000931893 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.0019362 (90.4746) +Neigh time (%) = 0 (0) +Comm time (%) = 1.57356e-05 (0.735294) +Outpt time (%) = 0 (0) +Other time (%) = 0.000188112 (8.79011) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.62579 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 2402.5912 -2029.3501 -2029.3501 14823.775 -14823.775 + 2630 2399.5313 -2029.7853 -2029.7853 13673.662 -13673.662 + 2640 2359.912 -2027.7585 -2027.7585 13303.975 -13303.975 + 2650 2352.5671 -2027.7624 -2027.7624 14093.987 -14093.987 +Loop time of 0.123201 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.31244 Mbytes +Step Temp PotEng pe Press press + 2650 2352.5671 -2027.7624 -2027.7624 14093.987 -14093.987 + 2671 2352.5671 -2213.2666 -2213.2666 12765.573 -12765.573 +Loop time of 0.048064 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2027.76241038 -2213.25376533 -2213.26663662 + Force two-norm initial, final = 69.0807 0.382699 + Force max component initial, final = 7.11891 0.0337523 + Final line search alpha, max atom move = 0.0577787 0.00195016 + Iterations, force evaluations = 21 39 + +Pair time (%) = 0.166895 (347.235) +Neigh time (%) = 0.00348949 (7.2601) +Comm time (%) = 0.000886679 (1.84479) +Outpt time (%) = 0.000329733 (0.686029) +Other time (%) = -0.123537 (-257.026) + +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: 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 = 5.1217 Mbytes +Step Temp PotEng pe Press press + 2650 0 -2213.3 -2213.3 -3387.6226 3387.6226 + 2660 0.021912658 -2213.3013 -2213.3013 -3387.4904 3387.4904 + 2670 0.15151247 -2213.3096 -2213.3096 -3386.0747 3386.0747 + 2680 0.3721365 -2213.3284 -2213.3284 -3381.6339 3381.6339 + 2690 0.11260034 -2213.3309 -2213.3309 -3382.4413 3382.4413 + 2700 8.8948517e-05 -2213.333 -2213.333 -3383.5961 3383.5961 + 2710 0.013946361 -2213.3338 -2213.3338 -3383.2651 3383.2651 + 2720 0.048402731 -2213.3368 -2213.3368 -3383.1603 3383.1603 + 2730 7.2584606e-05 -2213.337 -2213.337 -3383.4915 3383.4915 + 2740 0.0017494553 -2213.3371 -2213.3371 -3383.4017 3383.4017 + 2750 0.0037906335 -2213.3373 -2213.3373 -3383.2965 3383.2965 + 2760 0.00010459873 -2213.3373 -2213.3373 -3383.384 3383.384 + 2770 4.586215e-05 -2213.3373 -2213.3373 -3383.3941 3383.3941 + 2780 0.00035880122 -2213.3374 -2213.3374 -3383.3891 3383.3891 + 2789 1.0915084e-05 -2213.3374 -2213.3374 -3383.3964 3383.3964 +Loop time of 0.139734 on 1 procs for 139 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29999413 -2213.33737702 -2213.33737726 + Force two-norm initial, final = 0.532617 0.00427582 + Force max component initial, final = 0.0661111 0.000357166 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 139 139 + +Pair time (%) = 0.12641 (90.4649) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00124264 (0.889288) +Outpt time (%) = 0.00123429 (0.883316) +Other time (%) = 0.0108469 (7.7625) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.1217 Mbytes +Step Temp PotEng pe Press press + 2789 0 -2213.3374 -2213.3374 -3383.3964 3383.3964 + 2790 1.1920338e-08 -2213.3374 -2213.3374 -3383.3964 3383.3964 +Loop time of 0.00236702 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737726 -2213.33737726 -2213.33737726 + Force two-norm initial, final = 0.00427582 0.00427582 + Force max component initial, final = 0.000357166 0.000357166 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00207615 (87.7115) +Neigh time (%) = 0 (0) +Comm time (%) = 2.21729e-05 (0.936745) +Outpt time (%) = 0 (0) +Other time (%) = 0.000268698 (11.3517) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.1217 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 2368.7607 -2027.2814 -2027.2814 13393.14 -13393.14 + 2700 2361.9296 -2027.0919 -2027.0919 14191.092 -14191.092 +Loop time of 0.123314 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.80835 Mbytes +Step Temp PotEng pe Press press + 2700 2361.9296 -2027.0919 -2027.0919 14191.092 -14191.092 + 2722 2361.9296 -2213.3094 -2213.3094 12834.699 -12834.699 +Loop time of 0.0527229 on 1 procs for 22 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2027.09190931 -2213.29540775 -2213.30941025 + Force two-norm initial, final = 69.2002 0.328645 + Force max component initial, final = 7.13475 0.0555676 + Final line search alpha, max atom move = 0.0526184 0.00292388 + Iterations, force evaluations = 22 44 + +Pair time (%) = 0.171623 (325.519) +Neigh time (%) = 0.00341535 (6.47791) +Comm time (%) = 0.0010066 (1.90923) +Outpt time (%) = 0.000334024 (0.633547) +Other time (%) = -0.123656 (-234.54) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 5.61761 Mbytes +Step Temp PotEng pe Press press + 2700 0 -2213.3 -2213.3 -3387.6226 3387.6226 + 2710 0.021893325 -2213.3013 -2213.3013 -3387.4905 3387.4905 + 2720 0.15261602 -2213.3096 -2213.3096 -3386.0667 3386.0667 + 2730 0.38417693 -2213.3287 -2213.3287 -3381.5552 3381.5552 + 2740 0.042207238 -2213.3321 -2213.3321 -3383.0607 3383.0607 + 2750 0.0054849133 -2213.3336 -2213.3336 -3383.9324 3383.9324 + 2760 0.011520935 -2213.3361 -2213.3361 -3383.4124 3383.4124 + 2770 0.0012269473 -2213.3362 -2213.3362 -3383.6132 3383.6132 + 2780 0.0071298185 -2213.3366 -2213.3366 -3383.467 3383.467 + 2790 0.00090798784 -2213.337 -2213.337 -3383.9515 3383.9515 + 2800 0.0015805763 -2213.3373 -2213.3373 -3383.4468 3383.4468 + 2810 0.00023311502 -2213.3373 -2213.3373 -3383.3931 3383.3931 + 2820 0.0007984469 -2213.3373 -2213.3373 -3383.4483 3383.4483 + 2822 0.0009304784 -2213.3374 -2213.3374 -3383.4229 3383.4229 +Loop time of 0.124901 on 1 procs for 122 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29999413 -2213.33735458 -2213.33736113 + Force two-norm initial, final = 0.532617 0.00709815 + Force max component initial, final = 0.0661111 0.000642012 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 122 122 + +Pair time (%) = 0.111988 (89.661) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0010097 (0.808402) +Outpt time (%) = 0.000878096 (0.703033) +Other time (%) = 0.0110257 (8.82752) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.61761 Mbytes +Step Temp PotEng pe Press press + 2822 0 -2213.3374 -2213.3374 -3383.4293 3383.4293 + 2823 3.285026e-08 -2213.3374 -2213.3374 -3383.4293 3383.4293 +Loop time of 0.00220704 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33736113 -2213.33736113 -2213.33736113 + Force two-norm initial, final = 0.00709815 0.00709815 + Force max component initial, final = 0.000642012 0.000642012 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00193286 (87.577) +Neigh time (%) = 0 (0) +Comm time (%) = 1.57356e-05 (0.712974) +Outpt time (%) = 0 (0) +Other time (%) = 0.000258446 (11.7101) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.61761 Mbytes +Step Temp PotEng pe Press press + 2600 2203.5753 -2028.7603 -2028.7603 12536.748 -12536.748 +Memory usage per processor = 4.12988 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 0.122406 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 4.81652 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 0.061218 on 1 procs for 22 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2036.70135517 -2213.27613075 -2213.28389721 + Force two-norm initial, final = 68.2911 0.392792 + Force max component initial, final = 5.37245 0.0302612 + Final line search alpha, max atom move = 0.0625 0.00189133 + Iterations, force evaluations = 22 52 + +Pair time (%) = 0.179651 (293.46) +Neigh time (%) = 0.00288486 (4.71244) +Comm time (%) = 0.00102401 (1.67272) +Outpt time (%) = 0.000351191 (0.573672) +Other time (%) = -0.122693 (-200.419) + +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 = 2 +Dangerous builds = 0 +Memory usage per processor = 4.62579 Mbytes +Step Temp PotEng pe Press press + 2650 0 -2213.3129 -2213.3129 -3385.0411 3385.0411 + 2660 0.024035206 -2213.3143 -2213.3143 -3385.0427 3385.0427 + 2670 0.15529892 -2213.3226 -2213.3226 -3384.611 3384.611 + 2680 0.16987767 -2213.3294 -2213.3294 -3381.3818 3381.3818 + 2690 0.12929563 -2213.3342 -2213.3342 -3383.5537 3383.5537 + 2700 0.023461903 -2213.3357 -2213.3357 -3383.1117 3383.1117 + 2710 0.0016618437 -2213.3361 -2213.3361 -3382.9554 3382.9554 + 2720 0.0030987262 -2213.3369 -2213.3369 -3383.5312 3383.5312 + 2730 0.00046588491 -2213.337 -2213.337 -3383.3402 3383.3402 + 2740 0.0022021738 -2213.3371 -2213.3371 -3383.406 3383.406 + 2750 0.0079319029 -2213.3372 -2213.3372 -3383.1653 3383.1653 + 2760 0.0009643137 -2213.3373 -2213.3373 -3383.4244 3383.4244 + 2770 9.3965205e-05 -2213.3374 -2213.3374 -3383.4111 3383.4111 + 2780 0.00037824299 -2213.3374 -2213.3374 -3383.3875 3383.3875 + 2783 0.00041520205 -2213.3374 -2213.3374 -3383.3793 3383.3793 +Loop time of 0.133409 on 1 procs for 133 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.31286579 -2213.33737427 -2213.33737715 + Force two-norm initial, final = 0.558311 0.00581398 + Force max component initial, final = 0.0508449 0.000414199 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 133 133 + +Pair time (%) = 0.122176 (91.5803) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00117016 (0.877121) +Outpt time (%) = 0.000901699 (0.675891) +Other time (%) = 0.00916076 (6.86667) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.62579 Mbytes +Step Temp PotEng pe Press press + 2783 0 -2213.3374 -2213.3374 -3383.3821 3383.3821 + 2784 2.2039234e-08 -2213.3374 -2213.3374 -3383.3821 3383.3821 +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 = + -2213.33737715 -2213.33737715 -2213.33737715 + Force two-norm initial, final = 0.00581398 0.00581398 + Force max component initial, final = 0.000414199 0.000414199 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00190592 (90.2359) +Neigh time (%) = 0 (0) +Comm time (%) = 1.81198e-05 (0.857885) +Outpt time (%) = 0 (0) +Other time (%) = 0.000188112 (8.9062) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.62579 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 15061.923 -15061.923 + 2680 2424.0663 -2028.5507 -2028.5507 13962.664 -13962.664 + 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 0.121127 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.31244 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 0.04193 on 1 procs for 20 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2025.49593744 -2213.24166785 -2213.25858293 + Force two-norm initial, final = 69.4664 1.04924 + Force max component initial, final = 7.17047 0.121916 + Final line search alpha, max atom move = 0.0288012 0.00351133 + Iterations, force evaluations = 20 33 + +Pair time (%) = 0.158769 (378.654) +Neigh time (%) = 0.00352025 (8.39555) +Comm time (%) = 0.000819683 (1.95489) +Outpt time (%) = 0.000380754 (0.908073) +Other time (%) = -0.12156 (-289.912) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 5.1217 Mbytes +Step Temp PotEng pe Press press + 2700 0 -2213.3129 -2213.3129 -3385.0411 3385.0411 + 2710 0.024256979 -2213.3143 -2213.3143 -3385.0416 3385.0416 + 2720 0.17721054 -2213.3228 -2213.3228 -3384.427 3384.427 + 2730 0.16041024 -2213.329 -2213.329 -3381.2244 3381.2244 + 2740 0.00014343209 -2213.3331 -2213.3331 -3383.512 3383.512 + 2750 0.011876984 -2213.3338 -2213.3338 -3384.0087 3384.0087 + 2760 0.037843278 -2213.3359 -2213.3359 -3383.4477 3383.4477 + 2770 0.0012568736 -2213.3363 -2213.3363 -3383.246 3383.246 + 2780 0.00024756113 -2213.3364 -2213.3364 -3383.5885 3383.5885 + 2790 0.0024223774 -2213.3366 -2213.3366 -3383.3603 3383.3603 + 2800 0.0092115919 -2213.3371 -2213.3371 -3383.1355 3383.1355 + 2810 0.00021314572 -2213.3373 -2213.3373 -3383.3854 3383.3854 + 2820 3.6854929e-05 -2213.3373 -2213.3373 -3383.4246 3383.4246 + 2830 0.0003416464 -2213.3373 -2213.3373 -3383.4015 3383.4015 + 2840 0.00094983795 -2213.3374 -2213.3374 -3383.4172 3383.4172 + 2850 6.7923473e-05 -2213.3374 -2213.3374 -3383.3883 3383.3883 +Loop time of 0.14847 on 1 procs for 150 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.31286579 -2213.33738297 -2213.3373834 + Force two-norm initial, final = 0.558311 0.00350102 + Force max component initial, final = 0.0508449 0.000319518 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 150 150 + +Pair time (%) = 0.135331 (91.1502) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00123358 (0.83086) +Outpt time (%) = 0.000940084 (0.633182) +Other time (%) = 0.0109656 (7.38573) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.1217 Mbytes +Step Temp PotEng pe Press press + 2850 0 -2213.3374 -2213.3374 -3383.3887 3383.3887 + 2851 7.9916871e-09 -2213.3374 -2213.3374 -3383.3887 3383.3887 +Loop time of 0.0021069 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.3373834 -2213.3373834 -2213.3373834 + Force two-norm initial, final = 0.00350102 0.00350102 + Force max component initial, final = 0.000319518 0.000319518 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00190592 (90.4606) +Neigh time (%) = 0 (0) +Comm time (%) = 1.69277e-05 (0.80344) +Outpt time (%) = 0 (0) +Other time (%) = 0.000184059 (8.736) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.1217 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 0.125927 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.80835 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 0.0444009 on 1 procs for 20 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2025.91802084 -2213.27110679 -2213.28989121 + Force two-norm initial, final = 69.3992 0.423421 + Force max component initial, final = 7.16136 0.0519814 + Final line search alpha, max atom move = 0.0625 0.00324884 + Iterations, force evaluations = 20 34 + +Pair time (%) = 0.165758 (373.322) +Neigh time (%) = 0.00350165 (7.88644) +Comm time (%) = 0.00114942 (2.58872) +Outpt time (%) = 0.000332355 (0.748533) +Other time (%) = -0.126341 (-284.546) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 5.61761 Mbytes +Step Temp PotEng pe Press press + 2750 0 -2213.3129 -2213.3129 -3385.0411 3385.0411 + 2760 0.023975557 -2213.3143 -2213.3143 -3385.043 3385.043 + 2770 0.15154705 -2213.3225 -2213.3225 -3384.6423 3384.6423 + 2780 0.18078731 -2213.3297 -2213.3297 -3381.4732 3381.4732 + 2790 0.055777322 -2213.3331 -2213.3331 -3382.2226 3382.2226 + 2800 0.046619357 -2213.3348 -2213.3348 -3382.8511 3382.8511 + 2810 0.010608082 -2213.3354 -2213.3354 -3383.3154 3383.3154 + 2820 0.014133412 -2213.3357 -2213.3357 -3382.7382 3382.7382 + 2830 0.00010907666 -2213.3366 -2213.3366 -3382.9694 3382.9694 + 2840 3.1952114e-05 -2213.3368 -2213.3368 -3383.5589 3383.5589 + 2850 0.0008285273 -2213.3368 -2213.3368 -3383.4027 3383.4027 + 2860 0.0044814414 -2213.3371 -2213.3371 -3383.4827 3383.4827 + 2870 1.7508188e-05 -2213.3373 -2213.3373 -3383.3143 3383.3143 + 2880 1.4670102e-05 -2213.3373 -2213.3373 -3383.4319 3383.4319 + 2890 9.7619561e-05 -2213.3373 -2213.3373 -3383.3771 3383.3771 + 2899 0.00054675532 -2213.3374 -2213.3374 -3383.397 3383.397 +Loop time of 0.153258 on 1 procs for 149 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.31286579 -2213.33736041 -2213.33736622 + Force two-norm initial, final = 0.558311 0.00573709 + Force max component initial, final = 0.0508449 0.000373708 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 149 149 + +Pair time (%) = 0.13971 (91.1602) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00122857 (0.801635) +Outpt time (%) = 0.00103569 (0.675782) +Other time (%) = 0.0112834 (7.36235) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.61761 Mbytes +Step Temp PotEng pe Press press + 2899 0 -2213.3374 -2213.3374 -3383.4008 3383.4008 + 2900 2.1460125e-08 -2213.3374 -2213.3374 -3383.4008 3383.4008 +Loop time of 0.00238585 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33736622 -2213.33736622 -2213.33736622 + Force two-norm initial, final = 0.00573709 0.00573709 + Force max component initial, final = 0.000373708 0.000373708 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00215602 (90.3667) +Neigh time (%) = 0 (0) +Comm time (%) = 1.66893e-05 (0.69951) +Outpt time (%) = 0 (0) +Other time (%) = 0.000213146 (8.93375) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.61761 Mbytes +Step Temp PotEng pe Press press + 2650 2336.1648 -2036.7014 -2036.7014 15556.136 -15556.136 +Memory usage per processor = 4.12988 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 0.12285 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 4.81652 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 12574.215 -12574.215 +Loop time of 0.0590401 on 1 procs for 23 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2034.75746231 -2213.29750171 -2213.31461564 + Force two-norm initial, final = 70.7891 0.54292 + Force max component initial, final = 7.1913 0.068995 + Final line search alpha, max atom move = 0.119149 0.00822069 + Iterations, force evaluations = 23 51 + +Pair time (%) = 0.177329 (300.353) +Neigh time (%) = 0.00367332 (6.22173) +Comm time (%) = 0.000970364 (1.64357) +Outpt time (%) = 0.000332117 (0.562528) +Other time (%) = -0.123264 (-208.781) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes +Step Temp PotEng pe Press press + 2700 0 -2213.2839 -2213.2839 -3387.3381 3387.3381 + 2710 0.011907654 -2213.2846 -2213.2846 -3387.3734 3387.3734 + 2720 0.094796429 -2213.2893 -2213.2893 -3387.3286 3387.3286 + 2730 0.35264359 -2213.3097 -2213.3097 -3383.4963 3383.4963 + 2740 0.058491897 -2213.3316 -2213.3316 -3383.6374 3383.6374 + 2750 9.3899709e-05 -2213.3323 -2213.3323 -3383.8518 3383.8518 + 2760 0.0083465617 -2213.3328 -2213.3328 -3383.9112 3383.9112 + 2770 0.03673068 -2213.3349 -2213.3349 -3383.3234 3383.3234 + 2780 2.7623103e-05 -2213.3367 -2213.3367 -3383.4184 3383.4184 + 2790 0.0021520136 -2213.3369 -2213.3369 -3383.3923 3383.3923 + 2800 0.00030655497 -2213.3372 -2213.3372 -3383.4107 3383.4107 + 2810 0.00022771938 -2213.3372 -2213.3372 -3383.4155 3383.4155 + 2820 0.0011179353 -2213.3373 -2213.3373 -3383.4034 3383.4034 + 2828 0.00048234964 -2213.3373 -2213.3373 -3383.3961 3383.3961 +Loop time of 0.128531 on 1 procs for 128 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.28389721 -2213.3373206 -2213.33732571 + Force two-norm initial, final = 0.392792 0.0087732 + Force max component initial, final = 0.0302612 0.000670899 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 128 128 + +Pair time (%) = 0.118042 (91.8393) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00105 (0.81692) +Outpt time (%) = 0.000803232 (0.624933) +Other time (%) = 0.00863576 (6.71882) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.62579 Mbytes +Step Temp PotEng pe Press press + 2828 0 -2213.3373 -2213.3373 -3383.3994 3383.3994 + 2829 5.0183967e-08 -2213.3373 -2213.3373 -3383.3994 3383.3994 +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 = + -2213.33732571 -2213.33732571 -2213.33732571 + Force two-norm initial, final = 0.0087732 0.0087732 + Force max component initial, final = 0.000670899 0.000670899 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00193095 (90.2295) +Neigh time (%) = 0 (0) +Comm time (%) = 1.71661e-05 (0.802139) +Outpt time (%) = 0 (0) +Other time (%) = 0.000191927 (8.96836) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.62579 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 2391.8171 -2026.0104 -2026.0104 13623.812 -13623.812 + 2750 2385.682 -2025.3264 -2025.3264 14436.22 -14436.22 +Loop time of 0.123418 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.31244 Mbytes +Step Temp PotEng pe Press press + 2750 2385.682 -2025.3264 -2025.3264 14436.22 -14436.22 + 2771 2385.682 -2213.2503 -2213.2503 13001.339 -13001.339 +Loop time of 0.043509 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2025.32643618 -2213.23475424 -2213.25025365 + Force two-norm initial, final = 69.5062 0.860195 + Force max component initial, final = 7.1754 0.121135 + Final line search alpha, max atom move = 0.0583136 0.00706382 + Iterations, force evaluations = 21 34 + +Pair time (%) = 0.162332 (373.099) +Neigh time (%) = 0.0037334 (8.58074) +Comm time (%) = 0.000841379 (1.9338) +Outpt time (%) = 0.000331163 (0.761138) +Other time (%) = -0.123729 (-284.375) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 5.1217 Mbytes +Step Temp PotEng pe Press press + 2750 0 -2213.2839 -2213.2839 -3387.3381 3387.3381 + 2760 0.011882408 -2213.2846 -2213.2846 -3387.3735 3387.3735 + 2770 0.091157521 -2213.2892 -2213.2892 -3387.3535 3387.3535 + 2780 0.38082084 -2213.3102 -2213.3102 -3383.2567 3383.2567 + 2790 0.31389351 -2213.3341 -2213.3341 -3381.2733 3381.2733 + 2800 0.00049706754 -2213.3346 -2213.3346 -3383.4822 3383.4822 + 2810 0.008427959 -2213.3351 -2213.3351 -3383.7627 3383.7627 + 2820 0.0012545703 -2213.336 -2213.336 -3383.4781 3383.4781 + 2830 0.0080703522 -2213.3364 -2213.3364 -3383.51 3383.51 + 2840 0.014433762 -2213.337 -2213.337 -3383.3089 3383.3089 + 2850 0.0006194293 -2213.337 -2213.337 -3383.4332 3383.4332 + 2860 0.0039014495 -2213.3373 -2213.3373 -3383.4148 3383.4148 + 2865 0.00024216472 -2213.3373 -2213.3373 -3383.3982 3383.3982 +Loop time of 0.116173 on 1 procs for 115 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.28389721 -2213.33733436 -2213.33733892 + Force two-norm initial, final = 0.392792 0.00967601 + Force max component initial, final = 0.0302612 0.000654511 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 115 115 + +Pair time (%) = 0.105261 (90.6072) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00103307 (0.889249) +Outpt time (%) = 0.000757694 (0.652212) +Other time (%) = 0.00912118 (7.85137) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.1217 Mbytes +Step Temp PotEng pe Press press + 2865 0 -2213.3373 -2213.3373 -3383.3999 3383.3999 + 2866 6.1043734e-08 -2213.3373 -2213.3373 -3383.3999 3383.3999 +Loop time of 0.00214791 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33733892 -2213.33733892 -2213.33733892 + Force two-norm initial, final = 0.00967601 0.00967601 + Force max component initial, final = 0.000654511 0.000654511 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00193095 (89.899) +Neigh time (%) = 0 (0) +Comm time (%) = 1.62125e-05 (0.754801) +Outpt time (%) = 0 (0) +Other time (%) = 0.000200748 (9.34621) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.1217 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 15056.551 -15056.551 + 2780 2424.7642 -2028.565 -2028.565 13968.355 -13968.355 + 2790 2390.9149 -2026.0725 -2026.0725 13615.454 -13615.454 + 2800 2385.0747 -2025.403 -2025.403 14430.703 -14430.703 +Loop time of 0.123265 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.80835 Mbytes +Step Temp PotEng pe Press press + 2800 2385.0747 -2025.403 -2025.403 14430.703 -14430.703 + 2821 2385.0747 -2213.3077 -2213.3077 12994.159 -12994.159 +Loop time of 0.0472381 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2025.40295399 -2213.29596924 -2213.30765824 + Force two-norm initial, final = 69.4958 0.32996 + Force max component initial, final = 7.17393 0.063675 + Final line search alpha, max atom move = 0.0625 0.00397969 + Iterations, force evaluations = 21 38 + +Pair time (%) = 0.166053 (351.522) +Neigh time (%) = 0.0036521 (7.73125) +Comm time (%) = 0.000877857 (1.85837) +Outpt time (%) = 0.000331163 (0.701051) +Other time (%) = -0.123676 (-261.813) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 5.61761 Mbytes +Step Temp PotEng pe Press press + 2800 0 -2213.2839 -2213.2839 -3387.3381 3387.3381 + 2810 0.011817347 -2213.2846 -2213.2846 -3387.3737 3387.3737 + 2820 0.081903413 -2213.2891 -2213.2891 -3387.4167 3387.4167 + 2830 0.39546706 -2213.3099 -2213.3099 -3383.213 3383.213 + 2840 0.16855161 -2213.3325 -2213.3325 -3382.9658 3382.9658 + 2850 0.012755922 -2213.3334 -2213.3334 -3383.4801 3383.4801 + 2860 0.011135494 -2213.335 -2213.335 -3383.7141 3383.7141 + 2870 0.0024411396 -2213.3352 -2213.3352 -3383.6344 3383.6344 + 2880 0.012231643 -2213.3358 -2213.3358 -3383.4381 3383.4381 + 2890 0.012922078 -2213.3368 -2213.3368 -3383.0541 3383.0541 + 2900 9.0825278e-06 -2213.3372 -2213.3372 -3383.3482 3383.3482 + 2910 0.00058133108 -2213.3372 -2213.3372 -3383.3996 3383.3996 + 2920 0.0011229929 -2213.3373 -2213.3373 -3383.3386 3383.3386 + 2926 8.5384093e-05 -2213.3373 -2213.3373 -3383.4 3383.4 +Loop time of 0.127387 on 1 procs for 126 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.28389721 -2213.33732317 -2213.33732469 + Force two-norm initial, final = 0.392792 0.00906573 + Force max component initial, final = 0.0302612 0.000604721 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 126 126 + +Pair time (%) = 0.116087 (91.1295) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00102568 (0.805166) +Outpt time (%) = 0.000818729 (0.64271) +Other time (%) = 0.00945544 (7.42261) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.61761 Mbytes +Step Temp PotEng pe Press press + 2926 0 -2213.3373 -2213.3373 -3383.4006 3383.4006 + 2927 5.3586334e-08 -2213.3373 -2213.3373 -3383.4006 3383.4006 +Loop time of 0.00215888 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33732469 -2213.33732469 -2213.33732469 + Force two-norm initial, final = 0.00906573 0.00906573 + Force max component initial, final = 0.000604721 0.000604721 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00193191 (89.4865) +Neigh time (%) = 0 (0) +Comm time (%) = 1.78814e-05 (0.828272) +Outpt time (%) = 0 (0) +Other time (%) = 0.000209093 (9.68526) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.61761 Mbytes +Step Temp PotEng pe Press press + 2700 2322.0759 -2034.7575 -2034.7575 14574.217 -14574.217 +Memory usage per processor = 4.12988 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 14802.349 -14802.349 + 2720 2374.7833 -2037.4682 -2037.4682 15908.053 -15908.053 + 2730 2327.7047 -2033.871 -2033.871 15242.355 -15242.355 + 2740 2354.8984 -2035.0375 -2035.0375 15163.139 -15163.139 + 2750 2377.6081 -2035.7543 -2035.7543 15316.66 -15316.66 +Loop time of 0.121225 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 4.81652 Mbytes +Step Temp PotEng pe Press press + 2750 2377.6081 -2035.7543 -2035.7543 15316.66 -15316.66 + 2773 2377.6081 -2213.3254 -2213.3254 12944.956 -12944.956 +Loop time of 0.0626838 on 1 procs for 23 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2035.75431384 -2213.31207733 -2213.32544957 + Force two-norm initial, final = 67.5201 0.452591 + Force max component initial, final = 6.17344 0.0407889 + Final line search alpha, max atom move = 0.050699 0.00206796 + Iterations, force evaluations = 23 55 + +Pair time (%) = 0.179192 (285.866) +Neigh time (%) = 0.00351095 (5.60105) +Comm time (%) = 0.00100613 (1.60508) +Outpt time (%) = 0.000416756 (0.664854) +Other time (%) = -0.121442 (-193.737) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes +Step Temp PotEng pe Press press + 2750 0 -2213.3146 -2213.3146 -3373.9585 3373.9585 + 2760 0.022197997 -2213.3159 -2213.3159 -3375.6982 3375.6982 + 2770 0.10440112 -2213.3215 -2213.3215 -3387.7894 3387.7894 + 2780 0.13109359 -2213.3271 -2213.3271 -3374.372 3374.372 + 2790 0.18400267 -2213.3351 -2213.3351 -3380.5893 3380.5893 + 2800 0.021884064 -2213.3355 -2213.3355 -3386.099 3386.099 + 2810 0.0055912426 -2213.3358 -2213.3358 -3383.2242 3383.2242 + 2820 0.012146331 -2213.3364 -2213.3364 -3385.9398 3385.9398 + 2830 0.040288279 -2213.3369 -2213.3369 -3381.0405 3381.0405 + 2840 0.00012049675 -2213.3372 -2213.3372 -3383.9107 3383.9107 + 2850 0.00039442542 -2213.3373 -2213.3373 -3383.0638 3383.0638 + 2860 0.00024804042 -2213.3373 -2213.3373 -3383.5925 3383.5925 + 2870 6.33854e-05 -2213.3373 -2213.3373 -3383.3058 3383.3058 + 2880 0.00025904429 -2213.3373 -2213.3373 -3383.4631 3383.4631 + 2890 0.0017789219 -2213.3374 -2213.3374 -3383.1714 3383.1714 + 2893 0.00081046055 -2213.3374 -2213.3374 -3383.3467 3383.3467 +Loop time of 0.142271 on 1 procs for 143 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.31461564 -2213.33736905 -2213.33738195 + Force two-norm initial, final = 0.54292 0.00779126 + Force max component initial, final = 0.068995 0.00052286 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 143 143 + +Pair time (%) = 0.129781 (91.2208) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00123048 (0.864883) +Outpt time (%) = 0.000943422 (0.663116) +Other time (%) = 0.0103164 (7.25121) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.62579 Mbytes +Step Temp PotEng pe Press press + 2893 0 -2213.3374 -2213.3374 -3383.3523 3383.3523 + 2894 3.9578921e-08 -2213.3374 -2213.3374 -3383.3523 3383.3523 +Loop time of 0.00211 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738195 -2213.33738195 -2213.33738195 + Force two-norm initial, final = 0.00779126 0.00779126 + Force max component initial, final = 0.00052286 0.00052286 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00190401 (90.2373) +Neigh time (%) = 0 (0) +Comm time (%) = 1.62125e-05 (0.768362) +Outpt time (%) = 0 (0) +Other time (%) = 0.000189781 (8.99435) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.62579 Mbytes +Step Temp PotEng pe Press press + 2750 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 + 2760 2411.5849 -2027.6509 -2027.6509 15460.12 -15460.12 + 2770 2435.3865 -2028.213 -2028.213 15212.592 -15212.592 + 2780 2444.6853 -2027.7167 -2027.7167 14194.41 -14194.41 + 2790 2418.0533 -2024.7659 -2024.7659 13896.205 -13896.205 + 2800 2417.6407 -2023.4358 -2023.4358 14780.418 -14780.418 +Loop time of 0.121149 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.31244 Mbytes +Step Temp PotEng pe Press press + 2800 2417.6407 -2023.4358 -2023.4358 14780.418 -14780.418 + 2822 2417.6407 -2213.2914 -2213.2914 13221.438 -13221.438 +Loop time of 0.050281 on 1 procs for 22 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2023.43582813 -2213.27602783 -2213.29142085 + Force two-norm initial, final = 69.8743 0.498739 + Force max component initial, final = 7.22279 0.0970619 + Final line search alpha, max atom move = 0.100606 0.00976505 + Iterations, force evaluations = 22 42 + +Pair time (%) = 0.167004 (332.141) +Neigh time (%) = 0.00346184 (6.88498) +Comm time (%) = 0.000946283 (1.88199) +Outpt time (%) = 0.000329733 (0.65578) +Other time (%) = -0.121461 (-241.564) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 5.1217 Mbytes +Step Temp PotEng pe Press press + 2800 0 -2213.3146 -2213.3146 -3373.9585 3373.9585 + 2810 0.022225844 -2213.3159 -2213.3159 -3375.6987 3375.6987 + 2820 0.10278378 -2213.3214 -2213.3214 -3387.8279 3387.8279 + 2830 0.14027127 -2213.327 -2213.327 -3374.4756 3374.4756 + 2840 0.21596471 -2213.3352 -2213.3352 -3380.8743 3380.8743 + 2850 3.3424764e-05 -2213.3357 -2213.3357 -3384.5141 3384.5141 + 2860 0.0029837615 -2213.3359 -2213.3359 -3383.3918 3383.3918 + 2870 0.012534745 -2213.3365 -2213.3365 -3384.1257 3384.1257 + 2880 1.9919858e-05 -2213.3372 -2213.3372 -3383.3021 3383.3021 + 2890 0.00065613544 -2213.3372 -2213.3372 -3383.476 3383.476 + 2900 0.00071681709 -2213.3373 -2213.3373 -3383.5743 3383.5743 + 2910 0.00045942902 -2213.3373 -2213.3373 -3383.3869 3383.3869 + 2920 7.8635481e-05 -2213.3373 -2213.3373 -3383.4257 3383.4257 + 2930 0.00027136016 -2213.3374 -2213.3374 -3383.4022 3383.4022 +Loop time of 0.12951 on 1 procs for 130 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.31461564 -2213.3373527 -2213.33735522 + Force two-norm initial, final = 0.54292 0.00661806 + Force max component initial, final = 0.068995 0.000426274 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 130 130 + +Pair time (%) = 0.117582 (90.7898) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00111985 (0.864684) +Outpt time (%) = 0.000808716 (0.624443) +Other time (%) = 0.00999951 (7.72104) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.1217 Mbytes +Step Temp PotEng pe Press press + 2930 0 -2213.3374 -2213.3374 -3383.4041 3383.4041 + 2931 2.8556829e-08 -2213.3374 -2213.3374 -3383.4041 3383.4041 +Loop time of 0.00211692 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33735522 -2213.33735522 -2213.33735522 + Force two-norm initial, final = 0.00661806 0.00661806 + Force max component initial, final = 0.000426274 0.000426274 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00190306 (89.8975) +Neigh time (%) = 0 (0) +Comm time (%) = 1.52588e-05 (0.720802) +Outpt time (%) = 0 (0) +Other time (%) = 0.000198603 (9.38169) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.1217 Mbytes +Step Temp PotEng pe Press press + 2800 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 + 2810 2418.4359 -2027.5757 -2027.5757 15520.46 -15520.46 + 2820 2445.788 -2027.8434 -2027.8434 15337.231 -15337.231 + 2830 2458.0817 -2027.0621 -2027.0621 14352.392 -14352.392 + 2840 2433.6417 -2023.8747 -2023.8747 14055.386 -14055.386 + 2850 2432.1162 -2022.2393 -2022.2393 14932.756 -14932.756 +Loop time of 0.121273 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.80835 Mbytes +Step Temp PotEng pe Press press + 2850 2432.1162 -2022.2393 -2022.2393 14932.756 -14932.756 + 2873 2432.1162 -2213.3032 -2213.3032 13319.239 -13319.239 +Loop time of 0.0533469 on 1 procs for 23 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2022.23934245 -2213.2910721 -2213.30322143 + Force two-norm initial, final = 70.0699 0.666257 + Force max component initial, final = 7.24872 0.0846798 + Final line search alpha, max atom move = 0.125 0.010585 + Iterations, force evaluations = 23 45 + +Pair time (%) = 0.170149 (318.949) +Neigh time (%) = 0.0034678 (6.50047) +Comm time (%) = 0.000936747 (1.75595) +Outpt time (%) = 0.000333786 (0.62569) +Other time (%) = -0.121541 (-227.831) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 5.61761 Mbytes +Step Temp PotEng pe Press press + 2850 0 -2213.3146 -2213.3146 -3373.9585 3373.9585 + 2860 0.02233477 -2213.3159 -2213.3159 -3375.7007 3375.7007 + 2870 0.10932617 -2213.3215 -2213.3215 -3387.9392 3387.9392 + 2880 0.13474146 -2213.3267 -2213.3267 -3373.2505 3373.2505 + 2890 0.00017937325 -2213.3318 -2213.3318 -3380.867 3380.867 + 2900 0.014712641 -2213.3326 -2213.3326 -3385.2459 3385.2459 + 2910 0.047986744 -2213.3352 -2213.3352 -3382.2452 3382.2452 + 2920 0.0098165049 -2213.3359 -2213.3359 -3384.064 3384.064 + 2930 0.0068891667 -2213.3367 -2213.3367 -3383.3559 3383.3559 + 2940 0.0016847198 -2213.3368 -2213.3368 -3383.4934 3383.4934 + 2950 0.0064009095 -2213.3371 -2213.3371 -3383.7015 3383.7015 + 2960 0.00011009687 -2213.3372 -2213.3372 -3383.4321 3383.4321 + 2970 0.0011954327 -2213.3373 -2213.3373 -3383.3912 3383.3912 + 2980 1.9292281e-05 -2213.3374 -2213.3374 -3383.4679 3383.4679 + 2982 0.00014745939 -2213.3374 -2213.3374 -3383.4195 3383.4195 +Loop time of 0.131932 on 1 procs for 132 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.31461564 -2213.33738436 -2213.33738694 + Force two-norm initial, final = 0.54292 0.00593448 + Force max component initial, final = 0.068995 0.000776098 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 132 132 + +Pair time (%) = 0.119694 (90.7242) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00110245 (0.835618) +Outpt time (%) = 0.000867367 (0.657435) +Other time (%) = 0.010268 (7.78278) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.61761 Mbytes +Step Temp PotEng pe Press press + 2982 0 -2213.3374 -2213.3374 -3383.4205 3383.4205 + 2983 2.29622e-08 -2213.3374 -2213.3374 -3383.4205 3383.4205 +Loop time of 0.00209188 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738694 -2213.33738694 -2213.33738694 + Force two-norm initial, final = 0.00593448 0.00593448 + Force max component initial, final = 0.000776098 0.000776098 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00188994 (90.3465) +Neigh time (%) = 0 (0) +Comm time (%) = 1.71661e-05 (0.820606) +Outpt time (%) = 0 (0) +Other time (%) = 0.000184774 (8.83292) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.61761 Mbytes +Step Temp PotEng pe Press press + 2750 2377.6081 -2035.7543 -2035.7543 15316.66 -15316.66 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2750 2377.6081 -2035.7543 -2035.7543 15316.66 -15316.66 + 2760 2315.2543 -2030.1497 -2030.1497 15783.774 -15783.774 + 2770 2438.5087 -2036.7766 -2036.7766 14521.888 -14521.888 + 2780 2480.6969 -2038.1183 -2038.1183 14542.691 -14542.691 + 2790 2355.5763 -2028.6449 -2028.6449 15642.161 -15642.161 + 2800 2392.0612 -2029.9932 -2029.9932 14021.346 -14021.346 +Loop time of 0.122197 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 4.81652 Mbytes +Step Temp PotEng pe Press press + 2800 2392.0612 -2029.9932 -2029.9932 14021.346 -14021.346 + 2822 2392.0612 -2213.2993 -2213.2993 13029.882 -13029.882 +Loop time of 0.051564 on 1 procs for 22 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2029.99322793 -2213.28962597 -2213.29925176 + Force two-norm initial, final = 70.1373 0.434158 + Force max component initial, final = 6.66158 0.0470028 + Final line search alpha, max atom move = 0.125 0.00587536 + Iterations, force evaluations = 22 44 + +Pair time (%) = 0.169047 (327.839) +Neigh time (%) = 0.00361729 (7.01514) +Comm time (%) = 0.00102353 (1.98497) +Outpt time (%) = 0.000339985 (0.659346) +Other time (%) = -0.122463 (-237.498) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes +Step Temp PotEng pe Press press + 2800 0 -2213.3254 -2213.3254 -3384.6164 3384.6164 + 2810 0.015858631 -2213.3264 -2213.3264 -3384.4927 3384.4927 + 2820 0.10484889 -2213.3318 -2213.3318 -3383.4189 3383.4189 + 2830 0.071884233 -2213.3337 -2213.3337 -3383.2731 3383.2731 + 2840 0.14122092 -2213.336 -2213.336 -3382.1688 3382.1688 + 2850 0.013132889 -2213.3369 -2213.3369 -3383.2418 3383.2418 + 2860 0.0021111273 -2213.337 -2213.337 -3383.264 3383.264 + 2870 0.0035644354 -2213.3372 -2213.3372 -3383.4092 3383.4092 + 2880 3.4589443e-05 -2213.3373 -2213.3373 -3383.5366 3383.5366 + 2890 0.00031097083 -2213.3373 -2213.3373 -3383.3181 3383.3181 + 2900 0.00010459736 -2213.3373 -2213.3373 -3383.4044 3383.4044 + 2910 0.00038936088 -2213.3374 -2213.3374 -3383.4739 3383.4739 + 2920 4.7468356e-06 -2213.3374 -2213.3374 -3383.4145 3383.4145 + 2930 5.5084422e-05 -2213.3374 -2213.3374 -3383.3795 3383.3795 + 2940 1.0216901e-05 -2213.3374 -2213.3374 -3383.3849 3383.3849 + 2941 1.5546877e-05 -2213.3374 -2213.3374 -3383.3934 3383.3934 +Loop time of 0.139283 on 1 procs for 141 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.32544957 -2213.33738181 -2213.33738204 + Force two-norm initial, final = 0.452591 0.002932 + Force max component initial, final = 0.0407889 0.00017746 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 141 141 + +Pair time (%) = 0.127013 (91.1904) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00116801 (0.83859) +Outpt time (%) = 0.000970125 (0.696514) +Other time (%) = 0.0101321 (7.27445) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.62579 Mbytes +Step Temp PotEng pe Press press + 2941 0 -2213.3374 -2213.3374 -3383.3935 3383.3935 + 2942 5.6050019e-09 -2213.3374 -2213.3374 -3383.3935 3383.3935 +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 = + -2213.33738204 -2213.33738204 -2213.33738204 + Force two-norm initial, final = 0.002932 0.002932 + Force max component initial, final = 0.00017746 0.00017746 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00190616 (89.8315) +Neigh time (%) = 0 (0) +Comm time (%) = 1.71661e-05 (0.808989) +Outpt time (%) = 0 (0) +Other time (%) = 0.000198603 (9.35955) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.62579 Mbytes +Step Temp PotEng pe Press press + 2800 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 + 2810 2412.4242 -2027.6317 -2027.6317 15469.235 -15469.235 + 2820 2433.3249 -2028.1834 -2028.1834 15201.859 -15201.859 + 2830 2438.1895 -2027.8283 -2027.8283 14129.888 -14129.888 + 2840 2405.7545 -2025.1562 -2025.1562 13757.579 -13757.579 + 2850 2398.0474 -2024.2031 -2024.2031 14557.948 -14557.948 +Loop time of 0.121155 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.31244 Mbytes +Step Temp PotEng pe Press press + 2850 2398.0474 -2024.2031 -2024.2031 14557.948 -14557.948 + 2873 2398.0474 -2213.2975 -2213.2975 13081.966 -13081.966 +Loop time of 0.0530639 on 1 procs for 23 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2024.20307299 -2213.28981678 -2213.29749871 + Force two-norm initial, final = 69.6798 0.264156 + Force max component initial, final = 7.19902 0.028943 + Final line search alpha, max atom move = 0.0625 0.00180894 + Iterations, force evaluations = 23 45 + +Pair time (%) = 0.169713 (319.829) +Neigh time (%) = 0.00351596 (6.6259) +Comm time (%) = 0.000965357 (1.81924) +Outpt time (%) = 0.000339031 (0.638912) +Other time (%) = -0.12147 (-228.913) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 5.1217 Mbytes +Step Temp PotEng pe Press press + 2850 0 -2213.3254 -2213.3254 -3384.6164 3384.6164 + 2860 0.015772458 -2213.3264 -2213.3264 -3384.4933 3384.4933 + 2870 0.098872952 -2213.3317 -2213.3317 -3383.473 3383.473 + 2880 0.073320533 -2213.3338 -2213.3338 -3383.2649 3383.2649 + 2890 0.049243857 -2213.3335 -2213.3335 -3382.8716 3382.8716 + 2900 0.010599572 -2213.337 -2213.337 -3383.3302 3383.3302 + 2910 0.0023506907 -2213.3371 -2213.3371 -3383.2886 3383.2886 + 2920 6.5936349e-05 -2213.3372 -2213.3372 -3383.1533 3383.1533 + 2930 0.0013583997 -2213.3373 -2213.3373 -3383.4441 3383.4441 + 2940 0.00084542649 -2213.3374 -2213.3374 -3383.4353 3383.4353 + 2950 9.3952797e-06 -2213.3374 -2213.3374 -3383.4469 3383.4469 + 2953 0.00011567271 -2213.3374 -2213.3374 -3383.3969 3383.3969 +Loop time of 0.10254 on 1 procs for 103 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.32544957 -2213.337381 -2213.33738278 + Force two-norm initial, final = 0.452591 0.00740432 + Force max component initial, final = 0.0407889 0.000662823 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 103 103 + +Pair time (%) = 0.0930669 (90.7616) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000850439 (0.829373) +Outpt time (%) = 0.000669241 (0.652663) +Other time (%) = 0.00795341 (7.75639) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.1217 Mbytes +Step Temp PotEng pe Press press + 2953 0 -2213.3374 -2213.3374 -3383.3977 3383.3977 + 2954 3.574536e-08 -2213.3374 -2213.3374 -3383.3977 3383.3977 +Loop time of 0.00212407 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738278 -2213.33738278 -2213.33738278 + Force two-norm initial, final = 0.00740432 0.00740432 + Force max component initial, final = 0.000662823 0.000662823 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00188994 (88.9774) +Neigh time (%) = 0 (0) +Comm time (%) = 1.71661e-05 (0.808172) +Outpt time (%) = 0 (0) +Other time (%) = 0.000216961 (10.2144) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.1217 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 15400.728 -15400.728 + 2870 2422.7804 -2028.5929 -2028.5929 15070.857 -15070.857 + 2880 2425.2675 -2028.5014 -2028.5014 13976.235 -13976.235 + 2890 2390.8055 -2026.0298 -2026.0298 13611.011 -13611.011 + 2900 2383.798 -2025.3795 -2025.3795 14413.967 -14413.967 +Loop time of 0.121156 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.80835 Mbytes +Step Temp PotEng pe Press press + 2900 2383.798 -2025.3795 -2025.3795 14413.967 -14413.967 + 2921 2383.798 -2213.2605 -2213.2605 12984.557 -12984.557 +Loop time of 0.042824 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2025.37947001 -2213.24068188 -2213.26054891 + Force two-norm initial, final = 69.489 0.545811 + Force max component initial, final = 7.17338 0.109345 + Final line search alpha, max atom move = 0.0990268 0.0108281 + Iterations, force evaluations = 21 34 + +Pair time (%) = 0.159563 (372.602) +Neigh time (%) = 0.00345707 (8.07273) +Comm time (%) = 0.000837326 (1.95527) +Outpt time (%) = 0.000384092 (0.896908) +Other time (%) = -0.121418 (-283.527) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 5.61761 Mbytes +Step Temp PotEng pe Press press + 2900 0 -2213.3254 -2213.3254 -3384.6164 3384.6164 + 2910 0.015742131 -2213.3264 -2213.3264 -3384.4935 3384.4935 + 2920 0.09604283 -2213.3317 -2213.3317 -3383.4976 3383.4976 + 2930 0.076508053 -2213.334 -2213.334 -3383.2887 3383.2887 + 2940 0.057628362 -2213.333 -2213.333 -3382.7845 3382.7845 + 2950 0.010773947 -2213.337 -2213.337 -3383.3122 3383.3122 + 2960 0.0016565599 -2213.3372 -2213.3372 -3383.3996 3383.3996 + 2970 0.0025670158 -2213.3373 -2213.3373 -3383.3045 3383.3045 + 2980 0.0075997075 -2213.3373 -2213.3373 -3383.6607 3383.6607 + 2990 1.9834297e-05 -2213.3374 -2213.3374 -3383.3691 3383.3691 + 3000 0.00010939545 -2213.3374 -2213.3374 -3383.4737 3383.4737 + 3003 0.00016051638 -2213.3374 -2213.3374 -3383.4473 3383.4473 +Loop time of 0.102841 on 1 procs for 103 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.32544957 -2213.33738069 -2213.33738244 + Force two-norm initial, final = 0.452591 0.00863655 + Force max component initial, final = 0.0407889 0.000773416 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 103 103 + +Pair time (%) = 0.0932748 (90.698) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000831366 (0.808398) +Outpt time (%) = 0.000712872 (0.693177) +Other time (%) = 0.00802207 (7.80045) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.61761 Mbytes +Step Temp PotEng pe Press press + 3003 0 -2213.3374 -2213.3374 -3383.4484 3383.4484 + 3004 4.8632813e-08 -2213.3374 -2213.3374 -3383.4484 3383.4484 +Loop time of 0.00211692 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738244 -2213.33738244 -2213.33738244 + Force two-norm initial, final = 0.00863655 0.00863655 + Force max component initial, final = 0.000773416 0.000773416 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00190306 (89.8975) +Neigh time (%) = 0 (0) +Comm time (%) = 1.71661e-05 (0.810902) +Outpt time (%) = 0 (0) +Other time (%) = 0.000196695 (9.29159) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.61761 Mbytes +Step Temp PotEng pe Press press + 2800 2392.0612 -2029.9932 -2029.9932 14021.346 -14021.346 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2800 2392.0612 -2029.9932 -2029.9932 14021.346 -14021.346 + 2810 2396.8537 -2030.1194 -2030.1194 14480.94 -14480.94 + 2820 2364.8765 -2027.8363 -2027.8363 15330.985 -15330.985 + 2830 2353.8583 -2026.9127 -2026.9127 16154.06 -16154.06 + 2840 2317.5703 -2024.2659 -2024.2659 15691.944 -15691.944 + 2850 2340.0646 -2025.4219 -2025.4219 15146.704 -15146.704 +Loop time of 0.12379 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 4.81652 Mbytes +Step Temp PotEng pe Press press + 2850 2340.0646 -2025.4219 -2025.4219 15146.704 -15146.704 + 2872 2340.0646 -2213.2961 -2213.2961 12691.525 -12691.525 +Loop time of 0.0512359 on 1 procs for 22 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2025.42189379 -2213.27437498 -2213.29611812 + Force two-norm initial, final = 71.2777 0.811616 + Force max component initial, final = 5.6272 0.101858 + Final line search alpha, max atom move = 0.0920933 0.00938045 + Iterations, force evaluations = 22 43 + +Pair time (%) = 0.169855 (331.516) +Neigh time (%) = 0.00418973 (8.17733) +Comm time (%) = 0.000976801 (1.90648) +Outpt time (%) = 0.000329971 (0.644023) +Other time (%) = -0.124116 (-242.244) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 4.62579 Mbytes +Step Temp PotEng pe Press press + 2850 0 -2213.2993 -2213.2993 -3398.9554 3398.9554 + 2860 0.014398128 -2213.3001 -2213.3001 -3397.367 3397.367 + 2870 0.096068403 -2213.3047 -2213.3047 -3384.4251 3384.4251 + 2880 0.23496324 -2213.3182 -2213.3182 -3392.019 3392.019 + 2890 0.000205417 -2213.3267 -2213.3267 -3384.1736 3384.1736 + 2900 0.021599744 -2213.3279 -2213.3279 -3384.3283 3384.3283 + 2910 0.090225883 -2213.3335 -2213.3335 -3383.0281 3383.0281 + 2920 0.016013392 -2213.3345 -2213.3345 -3383.8754 3383.8754 + 2930 0.0058637235 -2213.3351 -2213.3351 -3383.3562 3383.3562 + 2940 0.00059134058 -2213.3365 -2213.3365 -3383.4307 3383.4307 + 2950 0.0006901453 -2213.3366 -2213.3366 -3383.4777 3383.4777 + 2960 0.0064574659 -2213.337 -2213.337 -3383.419 3383.419 + 2970 6.5267553e-06 -2213.3373 -2213.3373 -3383.3948 3383.3948 + 2980 0.00025906603 -2213.3373 -2213.3373 -3383.4066 3383.4066 + 2981 0.00031944129 -2213.3373 -2213.3373 -3383.4017 3383.4017 +Loop time of 0.131981 on 1 procs for 131 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29925176 -2213.33731822 -2213.33732247 + Force two-norm initial, final = 0.434158 0.00886801 + Force max component initial, final = 0.0470028 0.000579234 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 131 131 + +Pair time (%) = 0.118877 (90.071) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00107408 (0.81381) +Outpt time (%) = 0.000876188 (0.663874) +Other time (%) = 0.0111542 (8.45134) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.62579 Mbytes +Step Temp PotEng pe Press press + 2981 0 -2213.3373 -2213.3373 -3383.4039 3383.4039 + 2982 5.1274454e-08 -2213.3373 -2213.3373 -3383.4039 3383.4039 +Loop time of 0.00215602 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33732247 -2213.33732247 -2213.33732247 + Force two-norm initial, final = 0.00886801 0.00886801 + Force max component initial, final = 0.000579234 0.000579234 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00190616 (88.4109) +Neigh time (%) = 0 (0) +Comm time (%) = 1.69277e-05 (0.785138) +Outpt time (%) = 0 (0) +Other time (%) = 0.000232935 (10.8039) + +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 = 4.62579 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 2426.0525 -2028.4879 -2028.4879 13984.219 -13984.219 + 2890 2392.1901 -2025.9832 -2025.9832 13627.143 -13627.143 + 2900 2385.9016 -2025.2937 -2025.2937 14438.039 -14438.039 +Loop time of 0.121679 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.31244 Mbytes +Step Temp PotEng pe Press press + 2900 2385.9016 -2025.2937 -2025.2937 14438.039 -14438.039 + 2923 2385.9016 -2213.3079 -2213.3079 13002.592 -13002.592 +Loop time of 0.052691 on 1 procs for 23 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2025.29370831 -2213.29495593 -2213.30793939 + Force two-norm initial, final = 69.5104 0.331632 + Force max component initial, final = 7.176 0.044046 + Final line search alpha, max atom move = 0.0512075 0.00225549 + Iterations, force evaluations = 23 44 + +Pair time (%) = 0.169838 (322.328) +Neigh time (%) = 0.00346375 (6.5737) +Comm time (%) = 0.000952005 (1.80677) +Outpt time (%) = 0.000333071 (0.632121) +Other time (%) = -0.121896 (-231.341) + +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: 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 = 5.1217 Mbytes +Step Temp PotEng pe Press press + 2900 0 -2213.2993 -2213.2993 -3398.9554 3398.9554 + 2910 0.01428205 -2213.3001 -2213.3001 -3397.3715 3397.3715 + 2920 0.080032574 -2213.3045 -2213.3045 -3384.9633 3384.9633 + 2930 0.27148569 -2213.3184 -2213.3184 -3391.7796 3391.7796 + 2940 0.11500082 -2213.3341 -2213.3341 -3382.9283 3382.9283 + 2950 0.0095528332 -2213.3347 -2213.3347 -3383.2269 3383.2269 + 2960 0.0016695653 -2213.3358 -2213.3358 -3382.5171 3382.5171 + 2970 0.0031384364 -2213.3366 -2213.3366 -3383.585 3383.585 + 2980 0.0070713091 -2213.3368 -2213.3368 -3383.6046 3383.6046 + 2990 0.0012313027 -2213.3369 -2213.3369 -3383.2387 3383.2387 + 3000 0.0011195416 -2213.3371 -2213.3371 -3383.3995 3383.3995 + 3010 0.00032418128 -2213.3371 -2213.3371 -3383.5822 3383.5822 + 3020 8.3389907e-05 -2213.3372 -2213.3372 -3383.3816 3383.3816 + 3030 0.00065319145 -2213.3372 -2213.3372 -3383.4245 3383.4245 + 3039 0.0027735279 -2213.3374 -2213.3374 -3383.3703 3383.3703 +Loop time of 0.138397 on 1 procs for 139 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29925176 -2213.33733564 -2213.33735972 + Force two-norm initial, final = 0.434158 0.00859209 + Force max component initial, final = 0.0470028 0.00064383 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 139 139 + +Pair time (%) = 0.125777 (90.8812) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00118423 (0.855673) +Outpt time (%) = 0.00086689 (0.626379) +Other time (%) = 0.0105691 (7.6368) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.1217 Mbytes +Step Temp PotEng pe Press press + 3039 0 -2213.3374 -2213.3374 -3383.3893 3383.3893 + 3040 4.8133435e-08 -2213.3374 -2213.3374 -3383.3893 3383.3893 +Loop time of 0.00225592 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33735972 -2213.33735972 -2213.33735972 + Force two-norm initial, final = 0.00859209 0.00859209 + Force max component initial, final = 0.00064383 0.00064383 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00204015 (90.4354) +Neigh time (%) = 0 (0) +Comm time (%) = 1.66893e-05 (0.739801) +Outpt time (%) = 0 (0) +Other time (%) = 0.00019908 (8.82477) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.1217 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 15389.132 -15389.132 + 2920 2421.5308 -2028.6582 -2028.6582 15053.07 -15053.07 + 2930 2424.2301 -2028.5849 -2028.5849 13962.454 -13962.454 + 2940 2390.127 -2026.1069 -2026.1069 13607.107 -13607.107 + 2950 2384.0335 -2025.4579 -2025.4579 14419.368 -14419.368 +Loop time of 0.12095 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 5.80835 Mbytes +Step Temp PotEng pe Press press + 2950 2384.0335 -2025.4579 -2025.4579 14419.368 -14419.368 + 2972 2384.0335 -2213.2979 -2213.2979 12986.29 -12986.29 +Loop time of 0.0492151 on 1 procs for 22 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2025.45792172 -2213.28392404 -2213.29793187 + Force two-norm initial, final = 69.4843 0.612798 + Force max component initial, final = 7.17247 0.0619097 + Final line search alpha, max atom move = 0.125 0.00773871 + Iterations, force evaluations = 22 41 + +Pair time (%) = 0.165749 (336.786) +Neigh time (%) = 0.00351429 (7.14068) +Comm time (%) = 0.0009799 (1.99106) +Outpt time (%) = 0.000341177 (0.693237) +Other time (%) = -0.12137 (-246.611) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 5.61761 Mbytes +Step Temp PotEng pe Press press + 2950 0 -2213.2993 -2213.2993 -3398.9554 3398.9554 + 2960 0.014367838 -2213.3001 -2213.3001 -3397.3682 3397.3682 + 2970 0.088680459 -2213.3046 -2213.3046 -3384.6275 3384.6275 + 2980 0.25002508 -2213.3182 -2213.3182 -3392.0663 3392.0663 + 2990 0.33401232 -2213.3348 -2213.3348 -3381.1497 3381.1497 + 3000 0.00037834563 -2213.3355 -2213.3355 -3383.6814 3383.6814 + 3010 0.0059683115 -2213.3359 -2213.3359 -3383.3308 3383.3308 + 3020 0.00079522382 -2213.3364 -2213.3364 -3383.4387 3383.4387 + 3030 0.00026721668 -2213.3365 -2213.3365 -3383.4447 3383.4447 + 3040 0.0023087925 -2213.3366 -2213.3366 -3383.4085 3383.4085 + 3050 0.01045668 -2213.3372 -2213.3372 -3383.4324 3383.4324 + 3060 0.0002707713 -2213.3373 -2213.3373 -3383.3779 3383.3779 + 3070 6.8654724e-05 -2213.3373 -2213.3373 -3383.4411 3383.4411 + 3080 0.00033436365 -2213.3373 -2213.3373 -3383.4048 3383.4048 +Loop time of 0.129199 on 1 procs for 130 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29925176 -2213.3373317 -2213.33733551 + Force two-norm initial, final = 0.434158 0.00802357 + Force max component initial, final = 0.0470028 0.000497455 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 130 130 + +Pair time (%) = 0.117658 (91.0674) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00107646 (0.83318) +Outpt time (%) = 0.000844479 (0.653626) +Other time (%) = 0.00961995 (7.44584) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.61761 Mbytes +Step Temp PotEng pe Press press + 3080 0 -2213.3373 -2213.3373 -3383.4071 3383.4071 + 3081 4.1974363e-08 -2213.3373 -2213.3373 -3383.4071 3383.4071 +Loop time of 0.00211883 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33733551 -2213.33733551 -2213.33733551 + Force two-norm initial, final = 0.00802357 0.00802357 + Force max component initial, final = 0.000497455 0.000497455 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00190496 (89.9066) +Neigh time (%) = 0 (0) +Comm time (%) = 1.62125e-05 (0.765163) +Outpt time (%) = 0 (0) +Other time (%) = 0.000197649 (9.32823) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 5.61761 Mbytes +Step Temp PotEng pe Press press + 2950 2412.7887 -2028.6392 -2028.6392 13684.123 -13684.123 + 2960 2403.3055 -2027.739 -2027.739 15387.673 -15387.673 + 2970 2421.5095 -2028.6655 -2028.6655 15051.927 -15051.927 + 2980 2424.4698 -2028.5872 -2028.5872 13964.416 -13964.416 + 2990 2390.7677 -2026.0936 -2026.0936 13614.41 -13614.41 + 3000 2385.3141 -2025.421 -2025.421 14433.758 -14433.758 +Loop time of 0.120873 on 1 procs for 50 steps with 511 atoms +Memory usage per processor = 6.30426 Mbytes +Step Temp PotEng pe Press press + 3000 2385.3141 -2025.421 -2025.421 14433.758 -14433.758 + 3021 2385.3141 -2213.277 -2213.277 12990.861 -12990.861 +Loop time of 0.0452192 on 1 procs for 21 steps with 511 atoms + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -2025.42103338 -2213.26051454 -2213.27702968 + Force two-norm initial, final = 69.4956 0.685513 + Force max component initial, final = 7.17382 0.0928461 + Final line search alpha, max atom move = 0.125 0.0116058 + Iterations, force evaluations = 21 37 + +Pair time (%) = 0.161853 (357.93) +Neigh time (%) = 0.0034039 (7.52756) +Comm time (%) = 0.000904083 (1.99934) +Outpt time (%) = 0.000330925 (0.731824) +Other time (%) = -0.121273 (-268.188) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 6.11352 Mbytes +Step Temp PotEng pe Press press + 3000 0 -2213.2993 -2213.2993 -3398.9554 3398.9554 + 3010 0.014394067 -2213.3001 -2213.3001 -3397.3672 3397.3672 + 3020 0.091055206 -2213.3046 -2213.3046 -3384.5248 3384.5248 + 3030 0.24352336 -2213.3181 -2213.3181 -3392.1863 3392.1863 + 3040 0.32135884 -2213.3347 -2213.3347 -3380.8081 3380.8081 + 3050 0.00037884361 -2213.3354 -2213.3354 -3383.6444 3383.6444 + 3060 0.006461395 -2213.3358 -2213.3358 -3383.3446 3383.3446 + 3070 0.0019835427 -2213.3359 -2213.3359 -3383.4029 3383.4029 + 3080 0.0092205501 -2213.3364 -2213.3364 -3383.3938 3383.3938 + 3090 0.0012072899 -2213.3369 -2213.3369 -3383.4932 3383.4932 + 3100 0.00060249493 -2213.3371 -2213.3371 -3383.3754 3383.3754 + 3110 0.00018167733 -2213.3371 -2213.3371 -3383.4336 3383.4336 + 3120 0.0016080029 -2213.3372 -2213.3372 -3383.426 3383.426 + 3130 0.00011215594 -2213.3373 -2213.3373 -3383.4122 3383.4122 + 3135 1.4110327e-05 -2213.3374 -2213.3374 -3383.3888 3383.3888 +Loop time of 0.134078 on 1 procs for 135 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29925176 -2213.33735099 -2213.33735131 + Force two-norm initial, final = 0.434158 0.00748506 + Force max component initial, final = 0.0470028 0.000542822 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 135 135 + +Pair time (%) = 0.121965 (90.966) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00114727 (0.855674) +Outpt time (%) = 0.000874758 (0.652424) +Other time (%) = 0.0100906 (7.52591) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 6.11352 Mbytes +Step Temp PotEng pe Press press + 3135 0 -2213.3374 -2213.3374 -3383.3889 3383.3889 + 3136 3.6529103e-08 -2213.3374 -2213.3374 -3383.3889 3383.3889 +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 = + -2213.33735131 -2213.33735131 -2213.33735131 + Force two-norm initial, final = 0.00748506 0.00748506 + Force max component initial, final = 0.000542822 0.000542822 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00187802 (89.2983) +Neigh time (%) = 0 (0) +Comm time (%) = 1.5974e-05 (0.759551) +Outpt time (%) = 0 (0) +Other time (%) = 0.000209093 (9.94218) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 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 33.6969 on 1 procs for 21 steps with 511 atoms + +TAD stats: + NEB time (%) = 12.7316 (37.7828) + Dynamics time (%) = 14.0707 (41.7567) + Quench time (%) = 5.84839 (17.3559) + Comm time (%) = 0 (0) + Output time (%) = 0 (0) + Other time (%) = 1.04618 (3.10468) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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.1.1Feb14.linux.3 b/examples/tad/log.tad.1.1Feb14.linux.3 new file mode 100644 index 000000000..7644ddb0e --- /dev/null +++ b/examples/tad/log.tad.1.1Feb14.linux.3 @@ -0,0 +1,7262 @@ +LAMMPS (1 Feb 2014) +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 5.431 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 2.31311 on 1 procs for 1000 steps with 511 atoms + +Pair time (%) = 2.2278 (96.312) +Neigh time (%) = 0.0388269 (1.67856) +Comm time (%) = 0.00949049 (0.410292) +Outpt time (%) = 0.000833035 (0.0360136) +Other time (%) = 0.0361559 (1.56309) + +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 2.835 + +#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] +# [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 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 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 neb_style fire neb_log log.neb +tad 2000 50 1800 2400 0.05 1.0 event min 1e-05 ${ftol} ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 neb_style fire neb_log log.neb +tad 2000 50 1800 2400 0.05 1.0 event min 1e-05 1e-05 ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 neb_style fire neb_log log.neb +tad 2000 50 1800 2400 0.05 1.0 event min 1e-05 1e-05 100 ${maxeval} neb 0.0 0.01 200 200 20 neb_style fire neb_log log.neb +tad 2000 50 1800 2400 0.05 1.0 event min 1e-05 1e-05 100 100 neb 0.0 0.01 200 200 20 neb_style fire neb_log log.neb +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 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 0.0568161 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 (%) = 2.28194 (4016.37) +Neigh time (%) = 0.0401781 (70.716) +Comm time (%) = 0.00995302 (17.518) +Outpt time (%) = 0.000968218 (1.70413) +Other time (%) = -2.27623 (-4006.31) + +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: 14256 ave 14256 max 14256 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 = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1000 2402.628 -2022.9475 -2022.9475 15461.21 -15461.21 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1150 0 -2208.1718 -2208.1718 -3227.0211 3227.0211 + 1160 9.339049 -2208.7139 -2208.7139 -3303.3738 3303.3738 + 1170 26.319732 -2210.2079 -2210.2079 -3606.5404 3606.5404 + 1180 38.754197 -2211.2879 -2211.2879 -3107.5716 3107.5716 + 1190 131.62115 -2203.5588 -2203.5588 -3474.9592 3474.9592 + 1200 28.265826 -2208.2422 -2208.2422 -3889.2234 3889.2234 + 1210 3.3362767 -2208.9504 -2208.9504 -4062.5022 4062.5022 + 1220 23.534079 -2210.9414 -2210.9414 -3516.7741 3516.7741 + 1230 6.3960767 -2212.4629 -2212.4629 -3406.7057 3406.7057 + 1240 1.1288494 -2212.8954 -2212.8954 -3403.0698 3403.0698 + 1250 4.7297997 -2213.0429 -2213.0429 -3350.834 3350.834 + 1260 0.055385466 -2213.2538 -2213.2538 -3389.4258 3389.4258 + 1270 1.1333373 -2213.2784 -2213.2784 -3379.6668 3379.6668 + 1280 0.0087494567 -2213.2429 -2213.2429 -3389.3408 3389.3408 + 1290 0.031264789 -2213.2468 -2213.2468 -3388.2541 3388.2541 + 1300 0.0079481058 -2213.2465 -2213.2465 -3388.2831 3388.2831 + 1310 0.032898273 -2213.2419 -2213.2419 -3387.7037 3387.7037 + 1320 3.610966e-05 -2213.2384 -2213.2384 -3388.4585 3388.4585 + 1330 0.0017151963 -2213.2382 -2213.2382 -3388.557 3388.557 + 1340 0.0047601944 -2213.2371 -2213.2371 -3388.8899 3388.8899 + 1350 1.9535421e-05 -2213.2372 -2213.2372 -3388.9806 3388.9806 +Loop time of 0.207195 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2208.17179809 -2213.23721478 -2213.23723131 + Force two-norm initial, final = 11.6554 0.00915344 + Force max component initial, final = 6.62337 0.00122829 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.181967 (87.8238) +Neigh time (%) = 0.00267339 (1.29028) +Comm time (%) = 0.00176573 (0.852206) +Outpt time (%) = 0.00134373 (0.648532) +Other time (%) = 0.0194457 (9.38519) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 4 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1350 0 -2213.2372 -2213.2372 -3388.9807 3388.9807 + 1360 6.8824211e-06 -2213.2372 -2213.2372 -3388.9809 3388.9809 + 1365 2.707132e-05 -2213.2373 -2213.2373 -3388.9812 3388.9812 +Loop time of 0.0162449 on 1 procs for 15 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.23723131 -2213.23727741 -2213.23729092 + Force two-norm initial, final = 0.00915344 0.00859046 + Force max component initial, final = 0.00122829 0.00103979 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 15 15 + +Pair time (%) = 0.014168 (87.2153) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000125647 (0.773453) +Outpt time (%) = 6.79493e-05 (0.418281) +Other time (%) = 0.00188327 (11.593) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1550 0 -2212.7878 -2212.7878 -3603.9978 3603.9978 + 1560 0.075253296 -2212.7922 -2212.7922 -3601.278 3601.278 + 1570 0.35342101 -2212.8118 -2212.8118 -3576.8153 3576.8153 + 1580 0.2571884 -2212.8169 -2212.8169 -3558.2234 3558.2234 + 1590 0.8183539 -2212.8189 -2212.8189 -3515.4711 3515.4711 + 1600 0.00050262247 -2212.8251 -2212.8251 -3529.3534 3529.3534 + 1610 0.013132104 -2212.8258 -2212.8258 -3530.4154 3530.4154 + 1620 0.026790179 -2212.827 -2212.827 -3539.0195 3539.0195 + 1630 0.00030490304 -2212.827 -2212.827 -3540.6051 3540.6051 + 1640 0.0012944984 -2212.8271 -2212.8271 -3540.2877 3540.2877 + 1650 0.00029215885 -2212.8272 -2212.8272 -3539.2527 3539.2527 + 1660 0.00011059079 -2212.8272 -2212.8272 -3539.2752 3539.2752 + 1670 0.00041107376 -2212.8273 -2212.8273 -3539.3091 3539.3091 + 1680 0.0012934956 -2212.8273 -2212.8273 -3538.9301 3538.9301 +Loop time of 0.131214 on 1 procs for 130 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.78775693 -2212.8272676 -2212.82728753 + Force two-norm initial, final = 0.997487 0.00879838 + Force max component initial, final = 0.231841 0.000767274 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 130 130 + +Pair time (%) = 0.118719 (90.4775) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00108743 (0.828742) +Outpt time (%) = 0.000798702 (0.608701) +Other time (%) = 0.0106087 (8.08501) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1680 0 -2212.8273 -2212.8273 -3538.939 3538.939 + 1681 5.0891139e-08 -2212.8273 -2212.8273 -3538.939 3538.939 +Loop time of 0.00214791 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.82728753 -2212.82728753 -2212.82728753 + Force two-norm initial, final = 0.0088348 0.0088348 + Force max component initial, final = 0.000860247 0.000860247 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00193071 (89.8879) +Neigh time (%) = 0 (0) +Comm time (%) = 1.4782e-05 (0.688201) +Outpt time (%) = 0 (0) +Other time (%) = 0.000202417 (9.42391) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1950 0 -2209.3761 -2209.3761 -3142.2135 3142.2135 + 1960 6.5480048 -2209.758 -2209.758 -3201.374 3201.374 + 1970 19.129584 -2210.9134 -2210.9134 -3476.8164 3476.8164 + 1980 1.1208043 -2211.4058 -2211.4058 -3529.4871 3529.4871 + 1990 0.012158312 -2211.6786 -2211.6786 -3484.7737 3484.7737 + 2000 0.76421246 -2211.7067 -2211.7067 -3495.0593 3495.0593 + 2010 0.045000101 -2211.6678 -2211.6678 -3489.6552 3489.6552 + 2020 0.33622183 -2211.6536 -2211.6536 -3491.9636 3491.9636 + 2030 0.00068368412 -2211.6092 -2211.6092 -3489.1235 3489.1235 + 2040 0.028363002 -2211.5898 -2211.5898 -3486.4892 3486.4892 + 2050 0.13141033 -2211.4433 -2211.4433 -3479.384 3479.384 + 2060 0.0068900378 -2211.3135 -2211.3135 -3469.5926 3469.5926 + 2070 0.0034037672 -2211.323 -2211.323 -3480.6029 3480.6029 + 2080 0.00013079643 -2211.3252 -2211.3252 -3476.4961 3476.4961 + 2090 0.0013526193 -2211.3265 -2211.3265 -3477.8428 3477.8428 + 2100 0.0018412056 -2211.3312 -2211.3312 -3476.1315 3476.1315 + 2110 4.5013378e-05 -2211.3299 -2211.3299 -3475.8077 3475.8077 + 2120 0.00028077602 -2211.3269 -2211.3269 -3476.7666 3476.7666 + 2130 0.0018640052 -2211.3091 -2211.3091 -3475.6628 3475.6628 + 2134 0.0043683213 -2211.3059 -2211.3059 -3476.163 3476.163 +Loop time of 0.186849 on 1 procs for 184 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2209.37612156 -2211.30597889 -2211.30594987 + Force two-norm initial, final = 9.66579 0.00623716 + Force max component initial, final = 5.33469 0.000940579 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 184 184 + +Pair time (%) = 0.168669 (90.27) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00152135 (0.814213) +Outpt time (%) = 0.0012536 (0.670918) +Other time (%) = 0.0154054 (8.24484) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2134 0 -2211.3059 -2211.3059 -3476.193 3476.193 + 2135 2.5364307e-08 -2211.3059 -2211.3059 -3476.193 3476.193 +Loop time of 0.00218916 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2211.30594987 -2211.30594987 -2211.30594987 + Force two-norm initial, final = 0.00623716 0.00623716 + Force max component initial, final = 0.000940579 0.000940579 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00195694 (89.3923) +Neigh time (%) = 0 (0) +Comm time (%) = 1.57356e-05 (0.718798) +Outpt time (%) = 0 (0) +Other time (%) = 0.000216484 (9.88891) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2350 0 -2212.7804 -2212.7804 -3607.4239 3607.4239 + 2360 0.082495175 -2212.7852 -2212.7852 -3604.5742 3604.5742 + 2370 0.40450738 -2212.8066 -2212.8066 -3578.3956 3578.3956 + 2380 0.29204562 -2212.8125 -2212.8125 -3558.7542 3558.7542 + 2390 0.00051138223 -2212.8212 -2212.8212 -3545.3965 3545.3965 + 2400 0.034255067 -2212.8233 -2212.8233 -3543.804 3543.804 + 2410 0.050505085 -2212.8245 -2212.8245 -3547.8034 3547.8034 + 2420 0.003681014 -2212.826 -2212.826 -3547.1261 3547.1261 + 2430 0.012538797 -2212.8267 -2212.8267 -3544.2132 3544.2132 + 2440 0.003565326 -2212.8269 -2212.8269 -3541.5506 3541.5506 + 2450 0.0014900092 -2212.827 -2212.827 -3541.5835 3541.5835 + 2460 0.0031527004 -2212.8271 -2212.8271 -3541.3354 3541.3354 + 2470 0.00015221054 -2212.8272 -2212.8272 -3540.9199 3540.9199 + 2480 0.00048296329 -2212.8272 -2212.8272 -3540.5689 3540.5689 + 2490 0.00020480526 -2212.8272 -2212.8272 -3540.2291 3540.2291 + 2500 0.0008213078 -2212.8273 -2212.8273 -3539.666 3539.666 + 2505 0.00023111931 -2212.8273 -2212.8273 -3539.5236 3539.5236 +Loop time of 0.154501 on 1 procs for 155 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.78036283 -2212.82727112 -2212.82727319 + Force two-norm initial, final = 1.04323 0.00492216 + Force max component initial, final = 0.23682 0.0004891 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 155 155 + +Pair time (%) = 0.140906 (91.2005) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00128508 (0.831759) +Outpt time (%) = 0.000999451 (0.64689) +Other time (%) = 0.0113108 (7.32087) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2505 0 -2212.8273 -2212.8273 -3539.5252 3539.5252 + 2506 1.5889534e-08 -2212.8273 -2212.8273 -3539.5252 3539.5252 +Loop time of 0.00214505 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.82727319 -2212.82727319 -2212.82727319 + Force two-norm initial, final = 0.00493664 0.00493664 + Force max component initial, final = 0.000537372 0.000537372 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00192928 (89.9411) +Neigh time (%) = 0 (0) +Comm time (%) = 1.4782e-05 (0.689119) +Outpt time (%) = 0 (0) +Other time (%) = 0.000200987 (9.36979) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2800 0 -2208.8483 -2208.8483 -3052.5382 3052.5382 + 2810 8.3805311 -2209.3355 -2209.3355 -3128.199 3128.199 + 2820 21.074607 -2210.6071 -2210.6071 -3477.0409 3477.0409 + 2830 1.1929555 -2211.1554 -2211.1554 -3554.8556 3554.8556 + 2840 3.7106705 -2211.4863 -2211.4863 -3437.0635 3437.0635 + 2850 0.89288013 -2211.6845 -2211.6845 -3481.0602 3481.0602 + 2860 0.09225448 -2211.6008 -2211.6008 -3498.8639 3498.8639 + 2870 0.21554694 -2211.496 -2211.496 -3476.7276 3476.7276 + 2880 0.00094724217 -2211.3635 -2211.3635 -3482.0793 3482.0793 + 2890 0.025202801 -2211.3542 -2211.3542 -3469.5651 3469.5651 + 2900 0.0076267194 -2211.2989 -2211.2989 -3462.8165 3462.8165 + 2910 0.00172067 -2211.3005 -2211.3005 -3476.4311 3476.4311 + 2920 0.011361395 -2211.2916 -2211.2916 -3475.7274 3475.7274 + 2930 0.0094466745 -2211.2721 -2211.2721 -3472.6549 3472.6549 + 2940 0.001035578 -2211.275 -2211.275 -3475.4379 3475.4379 + 2950 7.9705589e-05 -2211.2836 -2211.2836 -3475.2234 3475.2234 + 2956 0.00031204727 -2211.2842 -2211.2842 -3475.8387 3475.8387 +Loop time of 0.158589 on 1 procs for 156 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2208.84830982 -2211.28403499 -2211.28421299 + Force two-norm initial, final = 11.0399 0.00803944 + Force max component initial, final = 6.46908 0.00302644 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 156 156 + +Pair time (%) = 0.142677 (89.9663) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00128555 (0.810619) +Outpt time (%) = 0.00103307 (0.651411) +Other time (%) = 0.0135937 (8.57163) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2956 0 -2211.2842 -2211.2842 -3475.8409 3475.8409 + 2957 4.2140559e-08 -2211.2842 -2211.2842 -3475.8409 3475.8409 +Loop time of 0.00216794 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2211.28421299 -2211.28421299 -2211.28421299 + Force two-norm initial, final = 0.00803944 0.00803944 + Force max component initial, final = 0.00302644 0.00302644 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00192618 (88.8486) +Neigh time (%) = 0 (0) +Comm time (%) = 1.4782e-05 (0.681843) +Outpt time (%) = 0 (0) +Other time (%) = 0.000226974 (10.4696) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1600 0 -2213.2863 -2213.2863 -3390.9484 3390.9484 + 1610 0.0097072182 -2213.2868 -2213.2868 -3390.5097 3390.5097 + 1620 0.07086768 -2213.2908 -2213.2908 -3387.1013 3387.1013 + 1630 0.16633308 -2213.3011 -2213.3011 -3387.3309 3387.3309 + 1640 0.031665473 -2213.3234 -2213.3234 -3382.0988 3382.0988 + 1650 0.05032361 -2213.3341 -2213.3341 -3382.4848 3382.4848 + 1660 0.010261307 -2213.3347 -2213.3347 -3383.4694 3383.4694 + 1670 0.00011987467 -2213.3363 -2213.3363 -3382.8565 3382.8565 + 1680 0.00013891393 -2213.3365 -2213.3365 -3383.5224 3383.5224 + 1690 0.0022505454 -2213.3366 -2213.3366 -3383.3127 3383.3127 + 1700 0.0068780461 -2213.3371 -2213.3371 -3383.1478 3383.1478 + 1710 4.7442399e-05 -2213.3372 -2213.3372 -3383.4277 3383.4277 + 1719 0.00044181781 -2213.3372 -2213.3372 -3383.4258 3383.4258 +Loop time of 0.119256 on 1 procs for 119 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.28625932 -2213.33723771 -2213.33724514 + Force two-norm initial, final = 0.353657 0.0091413 + Force max component initial, final = 0.0444147 0.000828892 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 119 119 + +Pair time (%) = 0.106331 (89.162) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000998259 (0.837072) +Outpt time (%) = 0.000769854 (0.645547) +Other time (%) = 0.0111568 (9.35533) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1719 0 -2213.3372 -2213.3372 -3383.4288 3383.4288 + 1720 1.6309401e-07 -2213.3372 -2213.3372 -3383.4288 3383.4288 + 1730 2.64637e-05 -2213.3372 -2213.3372 -3383.4295 3383.4295 + 1740 0.00028332467 -2213.3372 -2213.3372 -3383.4364 3383.4364 + 1750 0.0026063677 -2213.3371 -2213.3371 -3383.4847 3383.4847 + 1760 0.0010911498 -2213.337 -2213.337 -3383.5291 3383.5291 + 1770 0.00024832328 -2213.337 -2213.337 -3383.4022 3383.4022 + 1780 0.0051610678 -2213.3368 -2213.3368 -3383.3993 3383.3993 + 1790 0.00028633132 -2213.3363 -2213.3363 -3383.5102 3383.5102 + 1800 0.0033515264 -2213.3364 -2213.3364 -3383.4904 3383.4904 + 1810 0.0015641602 -2213.3364 -2213.3364 -3383.5075 3383.5075 + 1820 0.00088172479 -2213.3355 -2213.3355 -3383.6363 3383.6363 + 1830 0.0010838546 -2213.3358 -2213.3358 -3383.6236 3383.6236 + 1840 0.014616549 -2213.3352 -2213.3352 -3383.576 3383.576 + 1850 0.018168303 -2213.3288 -2213.3288 -3384.0522 3384.0522 + 1860 0.012443519 -2213.3303 -2213.3303 -3384.0553 3384.0553 + 1870 0.082146737 -2213.3342 -2213.3342 -3383.0459 3383.0459 + 1880 0.50584268 -2213.287 -2213.287 -3373.1337 3373.1337 + 1890 0.27258144 -2213.3236 -2213.3236 -3379.6529 3379.6529 + 1900 0.0070669231 -2213.336 -2213.336 -3383.2531 3383.2531 + 1910 9.2587483e-05 -2213.337 -2213.337 -3383.4242 3383.4242 + 1919 0.0011845457 -2213.337 -2213.337 -3383.423 3383.423 +Loop time of 0.200056 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2213.33724514 -2213.33701338 -2213.33701928 + Force two-norm initial, final = 0.0158159 0.0214285 + Force max component initial, final = 0.00233242 0.00193113 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.177264 (88.6075) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00168943 (0.844481) +Outpt time (%) = 0.00147057 (0.735078) +Other time (%) = 0.0196314 (9.81295) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1650 0 -2212.7686 -2212.7686 -3602.6038 3602.6038 + 1660 0.077085046 -2212.7731 -2212.7731 -3599.9055 3599.9055 + 1670 0.37549022 -2212.7935 -2212.7935 -3575.4099 3575.4099 + 1680 0.38400351 -2212.8057 -2212.8057 -3555.0729 3555.0729 + 1690 0.85998045 -2212.8183 -2212.8183 -3511.1486 3511.1486 + 1700 0.00057644667 -2212.8246 -2212.8246 -3526.7237 3526.7237 + 1710 0.015485428 -2212.8253 -2212.8253 -3527.9988 3527.9988 + 1720 0.036848708 -2212.8266 -2212.8266 -3537.6684 3537.6684 + 1730 0.00021272396 -2212.8268 -2212.8268 -3539.6 3539.6 + 1740 0.0024616034 -2212.8269 -2212.8269 -3539.3125 3539.3125 + 1750 0.0071762113 -2212.8272 -2212.8272 -3538.367 3538.367 + 1760 0.00043316997 -2212.8272 -2212.8272 -3538.4955 3538.4955 + 1770 6.0437502e-05 -2212.8273 -2212.8273 -3538.5346 3538.5346 + 1778 0.00026245018 -2212.8273 -2212.8273 -3538.6427 3538.6427 +Loop time of 0.129143 on 1 procs for 128 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.76856498 -2212.82726129 -2212.82726386 + Force two-norm initial, final = 1.00877 0.00727397 + Force max component initial, final = 0.258592 0.000713467 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 128 128 + +Pair time (%) = 0.117627 (91.0827) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00106692 (0.826156) +Outpt time (%) = 0.000801802 (0.620863) +Other time (%) = 0.00964737 (7.4703) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1778 0 -2212.8273 -2212.8273 -3538.6445 3538.6445 + 1779 3.3977128e-08 -2212.8273 -2212.8273 -3538.6445 3538.6445 +Loop time of 0.00214791 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.82726386 -2212.82726386 -2212.82726386 + Force two-norm initial, final = 0.00721886 0.00721886 + Force max component initial, final = 0.000708996 0.000708996 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00193 (89.8546) +Neigh time (%) = 0 (0) +Comm time (%) = 1.62125e-05 (0.754801) +Outpt time (%) = 0 (0) +Other time (%) = 0.000201702 (9.39061) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1700 0 -2212.7595 -2212.7595 -3600.4028 3600.4028 + 1710 0.076412954 -2212.764 -2212.764 -3597.7056 3597.7056 + 1720 0.38573929 -2212.7854 -2212.7854 -3573.5506 3573.5506 + 1730 0.49190382 -2212.8039 -2212.8039 -3553.3569 3553.3569 + 1740 0.78961206 -2212.8176 -2212.8176 -3515.6379 3515.6379 + 1750 0.0005224022 -2212.8236 -2212.8236 -3528.1897 3528.1897 + 1760 0.015697391 -2212.8244 -2212.8244 -3529.1328 3529.1328 + 1770 0.046717012 -2212.8266 -2212.8266 -3537.8591 3537.8591 + 1780 0.00022255972 -2212.8268 -2212.8268 -3539.7767 3539.7767 + 1790 0.0025933434 -2212.8269 -2212.8269 -3539.449 3539.449 + 1800 0.0070810657 -2212.8272 -2212.8272 -3538.1875 3538.1875 + 1810 0.00034090249 -2212.8272 -2212.8272 -3538.3478 3538.3478 + 1820 9.3076805e-05 -2212.8273 -2212.8273 -3538.4106 3538.4106 + 1829 0.00032806504 -2212.8273 -2212.8273 -3538.5667 3538.5667 +Loop time of 0.132432 on 1 procs for 129 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.75951715 -2212.82726562 -2212.82726873 + Force two-norm initial, final = 1.00372 0.00642937 + Force max component initial, final = 0.243856 0.000680365 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 129 129 + +Pair time (%) = 0.119756 (90.4283) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00108576 (0.81986) +Outpt time (%) = 0.000815868 (0.616065) +Other time (%) = 0.0107744 (8.13576) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1829 0 -2212.8273 -2212.8273 -3538.5689 3538.5689 + 1830 2.6723876e-08 -2212.8273 -2212.8273 -3538.5689 3538.5689 +Loop time of 0.00229192 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.82726873 -2212.82726873 -2212.82726873 + Force two-norm initial, final = 0.00640214 0.00640214 + Force max component initial, final = 0.000673618 0.000673618 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00207615 (90.5857) +Neigh time (%) = 0 (0) +Comm time (%) = 1.57356e-05 (0.68657) +Outpt time (%) = 0 (0) +Other time (%) = 0.000200033 (8.72776) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1650 0 -2212.7682 -2212.7682 -3599.2807 3599.2807 + 1660 0.081477756 -2212.773 -2212.773 -3596.6294 3596.6294 + 1670 0.41922575 -2212.7952 -2212.7952 -3572.4259 3572.4259 + 1680 0.38843778 -2212.8074 -2212.8074 -3553.0578 3553.0578 + 1690 0.21826066 -2212.8185 -2212.8185 -3539.9834 3539.9834 + 1700 0.048128774 -2212.8215 -2212.8215 -3539.1281 3539.1281 + 1710 0.013762305 -2212.8223 -2212.8223 -3540.4248 3540.4248 + 1720 0.038255017 -2212.8241 -2212.8241 -3541.6594 3541.6594 + 1730 8.0467608e-05 -2212.8258 -2212.8258 -3542.5604 3542.5604 + 1740 0.0037673686 -2212.8261 -2212.8261 -3542.2093 3542.2093 + 1750 0.014472902 -2212.8266 -2212.8266 -3539.4085 3539.4085 + 1760 0.0010595402 -2212.8269 -2212.8269 -3539.4862 3539.4862 + 1770 0.0030510401 -2212.827 -2212.827 -3539.6109 3539.6109 + 1780 0.00053188532 -2212.8271 -2212.8271 -3539.5519 3539.5519 + 1790 0.00042076552 -2212.8271 -2212.8271 -3539.3785 3539.3785 + 1800 3.4320613e-05 -2212.8272 -2212.8272 -3539.1866 3539.1866 + 1810 2.7242406e-05 -2212.8272 -2212.8272 -3539.1586 3539.1586 + 1820 0.00023728258 -2212.8272 -2212.8272 -3539.0948 3539.0948 + 1822 0.00037499566 -2212.8272 -2212.8272 -3539.0542 3539.0542 +Loop time of 0.174799 on 1 procs for 172 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.76821418 -2212.82722168 -2212.827226 + Force two-norm initial, final = 1.0359 0.00889504 + Force max component initial, final = 0.212886 0.000591533 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 172 172 + +Pair time (%) = 0.157489 (90.0973) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00143266 (0.819603) +Outpt time (%) = 0.00116706 (0.667658) +Other time (%) = 0.0147102 (8.41549) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1822 0 -2212.8272 -2212.8272 -3539.0567 3539.0567 + 1823 5.1610331e-08 -2212.8272 -2212.8272 -3539.0567 3539.0567 +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 = + -2212.827226 -2212.827226 -2212.827226 + Force two-norm initial, final = 0.00889701 0.00889701 + Force max component initial, final = 0.000578937 0.000578937 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.0019331 (87.7489) +Neigh time (%) = 0 (0) +Comm time (%) = 1.50204e-05 (0.681818) +Outpt time (%) = 0 (0) +Other time (%) = 0.000254869 (11.5693) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1700 0 -2212.7706 -2212.7706 -3600.945 3600.945 + 1710 0.084544027 -2212.7756 -2212.7756 -3598.2389 3598.2389 + 1720 0.43367099 -2212.799 -2212.799 -3573.8712 3573.8712 + 1730 0.37861769 -2212.8107 -2212.8107 -3554.6203 3554.6203 + 1740 0.24337738 -2212.8198 -2212.8198 -3541.7928 3541.7928 + 1750 0.050015801 -2212.823 -2212.823 -3539.818 3539.818 + 1760 0.010360137 -2212.8246 -2212.8246 -3544.7958 3544.7958 + 1770 0.0016381437 -2212.8253 -2212.8253 -3543.3771 3543.3771 + 1780 0.0077226685 -2212.8257 -2212.8257 -3543.4167 3543.4167 + 1790 0.040908179 -2212.8266 -2212.8266 -3540.2773 3540.2773 + 1800 0.0035641966 -2212.8271 -2212.8271 -3540.4776 3540.4776 + 1810 0.00025359152 -2212.8272 -2212.8272 -3540.4306 3540.4306 + 1820 0.00085161919 -2212.8272 -2212.8272 -3539.9874 3539.9874 + 1830 0.0017895861 -2212.8272 -2212.8272 -3538.657 3538.657 + 1838 0.0008928101 -2212.8273 -2212.8273 -3538.6952 3538.6952 +Loop time of 0.139261 on 1 procs for 138 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.77062684 -2212.82727944 -2212.82728349 + Force two-norm initial, final = 1.05549 0.00438284 + Force max component initial, final = 0.270855 0.000368521 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 138 138 + +Pair time (%) = 0.126238 (90.6482) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00114012 (0.818691) +Outpt time (%) = 0.000862122 (0.619069) +Other time (%) = 0.0110211 (7.91402) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1838 0 -2212.8273 -2212.8273 -3538.7013 3538.7013 + 1839 1.4031041e-08 -2212.8273 -2212.8273 -3538.7013 3538.7013 +Loop time of 0.00230718 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.82728349 -2212.82728349 -2212.82728349 + Force two-norm initial, final = 0.00463896 0.00463896 + Force max component initial, final = 0.000764576 0.000764576 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00207305 (89.8522) +Neigh time (%) = 0 (0) +Comm time (%) = 1.69277e-05 (0.733698) +Outpt time (%) = 0 (0) +Other time (%) = 0.000217199 (9.41407) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1750 0 -2212.7706 -2212.7706 -3600.9604 3600.9604 + 1760 0.084185413 -2212.7756 -2212.7756 -3598.2552 3598.2552 + 1770 0.43158175 -2212.7989 -2212.7989 -3573.8984 3573.8984 + 1780 0.37927062 -2212.8107 -2212.8107 -3554.6954 3554.6954 + 1790 0.24201587 -2212.8197 -2212.8197 -3541.8508 3541.8508 + 1800 0.050419805 -2212.8229 -2212.8229 -3539.8274 3539.8274 + 1810 0.010408841 -2212.8245 -2212.8245 -3544.8053 3544.8053 + 1820 0.0016502602 -2212.8253 -2212.8253 -3543.3824 3543.3824 + 1830 0.0077649258 -2212.8257 -2212.8257 -3543.4257 3543.4257 + 1840 0.041378094 -2212.8266 -2212.8266 -3540.3016 3540.3016 + 1850 0.0034751692 -2212.8271 -2212.8271 -3540.4856 3540.4856 + 1860 0.00025044287 -2212.8272 -2212.8272 -3540.4394 3540.4394 + 1870 0.00085671442 -2212.8272 -2212.8272 -3539.9956 3539.9956 + 1880 0.0017575863 -2212.8272 -2212.8272 -3538.6597 3538.6597 + 1888 0.00087784786 -2212.8273 -2212.8273 -3538.6981 3538.6981 +Loop time of 0.139231 on 1 procs for 138 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.77061246 -2212.82727942 -2212.82728339 + Force two-norm initial, final = 1.05325 0.00439648 + Force max component initial, final = 0.270605 0.000377602 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 138 138 + +Pair time (%) = 0.126203 (90.6431) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00111222 (0.798833) +Outpt time (%) = 0.000859022 (0.616976) +Other time (%) = 0.0110564 (7.94107) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1888 0 -2212.8273 -2212.8273 -3538.7041 3538.7041 + 1889 1.4154839e-08 -2212.8273 -2212.8273 -3538.7041 3538.7041 +Loop time of 0.00216317 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.82728339 -2212.82728339 -2212.82728339 + Force two-norm initial, final = 0.00465938 0.00465938 + Force max component initial, final = 0.000777761 0.000777761 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.0019331 (89.364) +Neigh time (%) = 0 (0) +Comm time (%) = 1.69277e-05 (0.782542) +Outpt time (%) = 0 (0) +Other time (%) = 0.000213146 (9.85341) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1800 0 -2212.7707 -2212.7707 -3600.9416 3600.9416 + 1810 0.083973386 -2212.7756 -2212.7756 -3598.2375 3598.2375 + 1820 0.43026078 -2212.7989 -2212.7989 -3573.8832 3573.8832 + 1830 0.3794232 -2212.8107 -2212.8107 -3554.7248 3554.7248 + 1840 0.24108582 -2212.8197 -2212.8197 -3541.8554 3541.8554 + 1850 0.05080236 -2212.8229 -2212.8229 -3539.8139 3539.8139 + 1860 0.010451632 -2212.8246 -2212.8246 -3544.7906 3544.7906 + 1870 0.0016643157 -2212.8253 -2212.8253 -3543.3731 3543.3731 + 1880 0.0077440766 -2212.8257 -2212.8257 -3543.4184 3543.4184 + 1890 0.041937648 -2212.8266 -2212.8266 -3540.3433 3540.3433 + 1900 0.0033076766 -2212.8271 -2212.8271 -3540.4913 3540.4913 + 1910 0.00024402721 -2212.8272 -2212.8272 -3540.4469 3540.4469 + 1920 0.00085917846 -2212.8272 -2212.8272 -3540.0031 3540.0031 + 1930 0.0017025184 -2212.8272 -2212.8272 -3538.6631 3538.6631 + 1938 0.00085353124 -2212.8273 -2212.8273 -3538.7008 3538.7008 +Loop time of 0.139103 on 1 procs for 138 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.77067863 -2212.82727944 -2212.8272833 + Force two-norm initial, final = 1.05191 0.0043995 + Force max component initial, final = 0.270509 0.000381834 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 138 138 + +Pair time (%) = 0.126439 (90.8961) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00114608 (0.823906) +Outpt time (%) = 0.000872374 (0.627142) +Other time (%) = 0.0106454 (7.65289) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1938 0 -2212.8273 -2212.8273 -3538.7067 3538.7067 + 1939 1.4190024e-08 -2212.8273 -2212.8273 -3538.7067 3538.7067 +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 = + -2212.8272833 -2212.8272833 -2212.8272833 + Force two-norm initial, final = 0.00466517 0.00466517 + Force max component initial, final = 0.000783449 0.000783449 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00192785 (89.9144) +Neigh time (%) = 0 (0) +Comm time (%) = 1.5974e-05 (0.745024) +Outpt time (%) = 0 (0) +Other time (%) = 0.000200272 (9.3406) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1850 0 -2212.7712 -2212.7712 -3600.7788 3600.7788 + 1860 0.084360305 -2212.7762 -2212.7762 -3598.0763 3598.0763 + 1870 0.43209916 -2212.7995 -2212.7995 -3573.6947 3573.6947 + 1880 0.37650889 -2212.811 -2212.811 -3554.5295 3554.5295 + 1890 0.2422447 -2212.8198 -2212.8198 -3541.6021 3541.6021 + 1900 0.050808189 -2212.8231 -2212.8231 -3539.6877 3539.6877 + 1910 0.010448867 -2212.8246 -2212.8246 -3544.6598 3544.6598 + 1920 0.001680827 -2212.8254 -2212.8254 -3543.2925 3543.2925 + 1930 0.0074164797 -2212.8258 -2212.8258 -3543.3301 3543.3301 + 1940 0.042820635 -2212.8267 -2212.8267 -3540.4502 3540.4502 + 1950 0.0028399839 -2212.8271 -2212.8271 -3540.4824 3540.4824 + 1960 0.00022566939 -2212.8272 -2212.8272 -3540.4436 3540.4436 + 1970 0.00084622861 -2212.8272 -2212.8272 -3540.0033 3540.0033 + 1980 0.0015489337 -2212.8272 -2212.8272 -3538.6735 3538.6735 + 1988 0.00079473864 -2212.8273 -2212.8273 -3538.7044 3538.7044 +Loop time of 0.139007 on 1 procs for 138 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.77119901 -2212.82727962 -2212.82728317 + Force two-norm initial, final = 1.05429 0.00435371 + Force max component initial, final = 0.271423 0.000357172 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 138 138 + +Pair time (%) = 0.126139 (90.743) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00115919 (0.833908) +Outpt time (%) = 0.000866175 (0.623115) +Other time (%) = 0.0108426 (7.80001) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1988 0 -2212.8273 -2212.8273 -3538.7099 3538.7099 + 1989 1.3796558e-08 -2212.8273 -2212.8273 -3538.7099 3538.7099 +Loop time of 0.00217986 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.82728317 -2212.82728317 -2212.82728317 + Force two-norm initial, final = 0.00460003 0.00460003 + Force max component initial, final = 0.000746774 0.000746774 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.0019269 (88.3955) +Neigh time (%) = 0 (0) +Comm time (%) = 1.81198e-05 (0.831237) +Outpt time (%) = 0 (0) +Other time (%) = 0.000234842 (10.7733) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1900 0 -2212.7717 -2212.7717 -3600.5952 3600.5952 + 1910 0.083263153 -2212.7766 -2212.7766 -3597.8847 3597.8847 + 1920 0.4230499 -2212.7995 -2212.7995 -3573.459 3573.459 + 1930 0.38121163 -2212.8114 -2212.8114 -3554.4995 3554.4995 + 1940 0.23545948 -2212.82 -2212.82 -3541.4243 3541.4243 + 1950 0.05177099 -2212.8232 -2212.8232 -3539.407 3539.407 + 1960 0.010626942 -2212.8248 -2212.8248 -3544.437 3544.437 + 1970 0.0017123596 -2212.8255 -2212.8255 -3543.0974 3543.0974 + 1980 0.0069838581 -2212.8259 -2212.8259 -3543.1606 3543.1606 + 1990 0.044296809 -2212.8268 -2212.8268 -3540.5902 3540.5902 + 2000 0.0022641074 -2212.8271 -2212.8271 -3540.4556 3540.4556 + 2010 0.0002027817 -2212.8272 -2212.8272 -3540.4268 3540.4268 + 2020 0.00082017229 -2212.8272 -2212.8272 -3539.9948 3539.9948 + 2030 0.0013294221 -2212.8272 -2212.8272 -3538.688 3538.688 + 2038 0.00070981801 -2212.8273 -2212.8273 -3538.7068 3538.7068 +Loop time of 0.139914 on 1 procs for 138 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.77170218 -2212.82727993 -2212.82728302 + Force two-norm initial, final = 1.04757 0.00433879 + Force max component initial, final = 0.271511 0.00037879 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 138 138 + +Pair time (%) = 0.126149 (90.1617) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00113606 (0.811975) +Outpt time (%) = 0.000862837 (0.616692) +Other time (%) = 0.0117662 (8.4096) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2038 0 -2212.8273 -2212.8273 -3538.7117 3538.7117 + 2039 1.3742656e-08 -2212.8273 -2212.8273 -3538.7117 3538.7117 +Loop time of 0.00217986 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.82728302 -2212.82728302 -2212.82728302 + Force two-norm initial, final = 0.00459104 0.00459104 + Force max component initial, final = 0.000767699 0.000767699 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00194311 (89.1392) +Neigh time (%) = 0 (0) +Comm time (%) = 1.71661e-05 (0.787488) +Outpt time (%) = 0 (0) +Other time (%) = 0.000219584 (10.0733) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1700 0 -2213.3089 -2213.3089 -3383.7152 3383.7152 + 1710 0.011271304 -2213.3096 -2213.3096 -3383.8426 3383.8426 + 1720 0.071906724 -2213.3133 -2213.3133 -3384.5252 3384.5252 + 1730 0.18018268 -2213.3229 -2213.3229 -3382.5522 3382.5522 + 1740 0.086561893 -2213.3332 -2213.3332 -3383.3258 3383.3258 + 1750 5.2757996e-05 -2213.3339 -2213.3339 -3383.8781 3383.8781 + 1760 0.0062530185 -2213.3342 -2213.3342 -3383.9713 3383.9713 + 1770 0.031145237 -2213.3359 -2213.3359 -3383.3171 3383.3171 + 1780 0.0016350815 -2213.337 -2213.337 -3383.3241 3383.3241 + 1790 0.0010124787 -2213.3371 -2213.3371 -3383.3035 3383.3035 + 1800 0.00051767131 -2213.3372 -2213.3372 -3383.3614 3383.3614 + 1810 0.00010835263 -2213.3372 -2213.3372 -3383.3662 3383.3662 + 1820 0.0010140679 -2213.3373 -2213.3373 -3383.3629 3383.3629 + 1823 0.0016315063 -2213.3373 -2213.3373 -3383.3686 3383.3686 +Loop time of 0.123821 on 1 procs for 123 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.30891385 -2213.33731108 -2213.33732571 + Force two-norm initial, final = 0.38355 0.00974573 + Force max component initial, final = 0.0324658 0.000777448 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 123 123 + +Pair time (%) = 0.109454 (88.3971) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0010457 (0.844529) +Outpt time (%) = 0.00083375 (0.673351) +Other time (%) = 0.0124874 (10.085) + +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 = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1823 0 -2213.3373 -2213.3373 -3383.3798 3383.3798 + 1824 6.192659e-08 -2213.3373 -2213.3373 -3383.3798 3383.3798 +Loop time of 0.00210905 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33732571 -2213.33732571 -2213.33732571 + Force two-norm initial, final = 0.00974573 0.00974573 + Force max component initial, final = 0.000777448 0.000777448 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185299 (87.8589) +Neigh time (%) = 0 (0) +Comm time (%) = 1.71661e-05 (0.813927) +Outpt time (%) = 0 (0) +Other time (%) = 0.000238895 (11.3272) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1750 0 -2211.2102 -2211.2102 -3399.6586 3399.6586 + 1760 2.7566029 -2211.372 -2211.372 -3404.5835 3404.5835 + 1770 16.269218 -2212.2113 -2212.2113 -3416.3008 3416.3008 + 1780 0.11568975 -2213.0176 -2213.0176 -3149.3308 3149.3308 + 1790 0.059200932 -2213.1921 -2213.1921 -3519.1745 3519.1745 + 1800 0.91963606 -2213.2507 -2213.2507 -3320.7546 3320.7546 + 1810 0.099561543 -2213.3069 -2213.3069 -3420.916 3420.916 + 1820 0.38057419 -2213.3239 -2213.3239 -3401.9785 3401.9785 + 1830 0.0012234934 -2213.3279 -2213.3279 -3378.9297 3378.9297 + 1840 0.024608323 -2213.3294 -2213.3294 -3388.6273 3388.6273 + 1850 0.11093664 -2213.3353 -2213.3353 -3391.4772 3391.4772 + 1860 0.0012814881 -2213.3367 -2213.3367 -3389.0259 3389.0259 + 1870 0.0064616487 -2213.337 -2213.337 -3381.3431 3381.3431 + 1880 1.254274e-05 -2213.3372 -2213.3372 -3382.3971 3382.3971 + 1890 0.00044763579 -2213.3372 -2213.3372 -3383.6847 3383.6847 + 1900 0.0024854821 -2213.3373 -2213.3373 -3383.6514 3383.6514 + 1903 0.0030943721 -2213.3374 -2213.3374 -3383.449 3383.449 +Loop time of 0.152962 on 1 procs for 153 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2211.2101911 -2213.33733979 -2213.3373582 + Force two-norm initial, final = 6.03639 0.00963055 + Force max component initial, final = 2.67231 0.00169912 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 153 153 + +Pair time (%) = 0.136335 (89.1301) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0012567 (0.82158) +Outpt time (%) = 0.000992298 (0.648722) +Other time (%) = 0.0143778 (9.39961) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1903 0 -2213.3374 -2213.3374 -3383.4702 3383.4702 + 1904 6.0471504e-08 -2213.3374 -2213.3374 -3383.4702 3383.4702 +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 = + -2213.3373582 -2213.3373582 -2213.3373582 + Force two-norm initial, final = 0.00963055 0.00963055 + Force max component initial, final = 0.00169912 0.00169912 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185895 (87.0687) +Neigh time (%) = 0 (0) +Comm time (%) = 1.52588e-05 (0.714685) +Outpt time (%) = 0 (0) +Other time (%) = 0.00026083 (12.2166) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1800 0 -2211.1749 -2211.1749 -3411.4517 3411.4517 + 1810 2.7310026 -2211.3353 -2211.3353 -3415.8458 3415.8458 + 1820 16.263921 -2212.1758 -2212.1758 -3424.7692 3424.7692 + 1830 0.11845555 -2213.001 -2213.001 -3145.4521 3145.4521 + 1840 0.061370255 -2213.1782 -2213.1782 -3523.1431 3523.1431 + 1850 0.94881154 -2213.2391 -2213.2391 -3320.6477 3320.6477 + 1860 0.10716855 -2213.2988 -2213.2988 -3422.9788 3422.9788 + 1870 0.42613787 -2213.3182 -2213.3182 -3404.4527 3404.4527 + 1880 0.0027319306 -2213.3225 -2213.3225 -3361.1378 3361.1378 + 1890 0.037211189 -2213.3251 -2213.3251 -3398.9606 3398.9606 + 1900 0.18563687 -2213.3328 -2213.3328 -3400.1676 3400.1676 + 1910 0.0032759265 -2213.3337 -2213.3337 -3374.8917 3374.8917 + 1920 0.012519937 -2213.3345 -2213.3345 -3390.4093 3390.4093 + 1930 0.0091038818 -2213.3362 -2213.3362 -3390.1979 3390.1979 + 1940 0.0019091181 -2213.3364 -2213.3364 -3383.4863 3383.4863 + 1950 0.0069715222 -2213.3368 -2213.3368 -3379.0558 3379.0558 + 1960 0.027988886 -2213.337 -2213.337 -3392.0232 3392.0232 + 1966 0.0082704794 -2213.3373 -2213.3373 -3383.3692 3383.3692 +Loop time of 0.164512 on 1 procs for 166 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2211.17491702 -2213.33730184 -2213.33733297 + Force two-norm initial, final = 6.0064 0.00965777 + Force max component initial, final = 2.6823 0.000799725 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 166 166 + +Pair time (%) = 0.14772 (89.7929) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00136757 (0.831289) +Outpt time (%) = 0.00106263 (0.64593) +Other time (%) = 0.0143616 (8.72984) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1966 0 -2213.3373 -2213.3373 -3383.426 3383.426 + 1967 6.0813849e-08 -2213.3373 -2213.3373 -3383.426 3383.426 +Loop time of 0.00210881 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33733297 -2213.33733297 -2213.33733297 + Force two-norm initial, final = 0.00965777 0.00965777 + Force max component initial, final = 0.000799725 0.000799725 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185895 (88.1515) +Neigh time (%) = 0 (0) +Comm time (%) = 1.81198e-05 (0.859243) +Outpt time (%) = 0 (0) +Other time (%) = 0.000231743 (10.9893) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1750 0 -2213.2883 -2213.2883 -3382.3727 3382.3727 + 1760 0.00920238 -2213.2888 -2213.2888 -3382.874 3382.874 + 1770 0.068377317 -2213.2926 -2213.2926 -3386.7423 3386.7423 + 1780 0.1803379 -2213.3034 -2213.3034 -3385.4623 3385.4623 + 1790 0.068249085 -2213.3248 -2213.3248 -3384.515 3384.515 + 1800 0.045910181 -2213.327 -2213.327 -3384.3613 3384.3613 + 1810 0.00075990509 -2213.3352 -2213.3352 -3382.9257 3382.9257 + 1820 0.0023456642 -2213.3357 -2213.3357 -3383.8713 3383.8713 + 1830 0.014567232 -2213.3362 -2213.3362 -3383.7395 3383.7395 + 1840 0.0035655177 -2213.3364 -2213.3364 -3383.5562 3383.5562 + 1850 0.0011020825 -2213.3367 -2213.3367 -3383.6061 3383.6061 + 1860 0.00015241757 -2213.3369 -2213.3369 -3383.5893 3383.5893 + 1870 0.0001181108 -2213.337 -2213.337 -3383.5212 3383.5212 + 1880 0.0014492765 -2213.337 -2213.337 -3383.4943 3383.4943 + 1889 0.0048743041 -2213.3373 -2213.3373 -3383.3785 3383.3785 +Loop time of 0.137775 on 1 procs for 139 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.28829889 -2213.33728508 -2213.33732191 + Force two-norm initial, final = 0.344499 0.00951533 + Force max component initial, final = 0.0373016 0.000851886 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 139 139 + +Pair time (%) = 0.122633 (89.0095) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00116372 (0.844654) +Outpt time (%) = 0.000897169 (0.651185) +Other time (%) = 0.0130813 (9.4947) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1889 0 -2213.3373 -2213.3373 -3383.4119 3383.4119 + 1890 6.5246128e-08 -2213.3373 -2213.3373 -3383.4119 3383.4119 + 1892 5.8719057e-07 -2213.3373 -2213.3373 -3383.4118 3383.4118 +Loop time of 0.00423694 on 1 procs for 3 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33732191 -2213.33732192 -2213.33732192 + Force two-norm initial, final = 0.0100035 0.00999774 + Force max component initial, final = 0.000677508 0.000677017 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 3 3 + +Pair time (%) = 0.00370622 (87.474) +Neigh time (%) = 0 (0) +Comm time (%) = 3.21865e-05 (0.759665) +Outpt time (%) = 6.69956e-05 (1.58123) +Other time (%) = 0.000431538 (10.1851) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1800 0 -2211.2073 -2211.2073 -3402.3071 3402.3071 + 1810 2.7521069 -2211.3689 -2211.3689 -3407.2879 3407.2879 + 1820 16.227606 -2212.2066 -2212.2066 -3421.2559 3421.2559 + 1830 0.11760355 -2213.0144 -2213.0144 -3144.6941 3144.6941 + 1840 0.060613564 -2213.189 -2213.189 -3521.6977 3521.6977 + 1850 0.92303037 -2213.2481 -2213.2481 -3319.5525 3319.5525 + 1860 0.10193168 -2213.3044 -2213.3044 -3421.4905 3421.4905 + 1870 0.3913765 -2213.3218 -2213.3218 -3402.6575 3402.6575 + 1880 0.0025418813 -2213.3255 -2213.3255 -3361.4407 3361.4407 + 1890 0.032926613 -2213.3277 -2213.3277 -3398.4391 3398.4391 + 1900 0.15857747 -2213.3341 -2213.3341 -3395.9319 3395.9319 + 1910 0.0021535271 -2213.3347 -2213.3347 -3376.8929 3376.8929 + 1920 0.0094390939 -2213.3353 -2213.3353 -3388.6814 3388.6814 + 1930 0.0060874097 -2213.3365 -2213.3365 -3388.6643 3388.6643 + 1940 0.0013536107 -2213.3367 -2213.3367 -3383.4567 3383.4567 + 1950 0.0050601575 -2213.3369 -2213.3369 -3379.9023 3379.9023 + 1960 0.018018733 -2213.3371 -2213.3371 -3389.9032 3389.9032 + 1966 0.0054428463 -2213.3373 -2213.3373 -3383.3529 3383.3529 +Loop time of 0.165069 on 1 procs for 166 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2211.20730661 -2213.33732898 -2213.33734899 + Force two-norm initial, final = 6.03149 0.00818783 + Force max component initial, final = 2.68376 0.000681237 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 166 166 + +Pair time (%) = 0.147682 (89.4672) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00136781 (0.828628) +Outpt time (%) = 0.00106668 (0.646206) +Other time (%) = 0.0149519 (9.058) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1966 0 -2213.3373 -2213.3373 -3383.3903 3383.3903 + 1967 4.4074756e-08 -2213.3373 -2213.3373 -3383.3903 3383.3903 +Loop time of 0.00226402 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33734899 -2213.33734899 -2213.33734899 + Force two-norm initial, final = 0.00822187 0.00822187 + Force max component initial, final = 0.000680578 0.000680578 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00200367 (88.5004) +Neigh time (%) = 0 (0) +Comm time (%) = 1.38283e-05 (0.610783) +Outpt time (%) = 0 (0) +Other time (%) = 0.000246525 (10.8888) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1850 0 -2211.1902 -2211.1902 -3405.358 3405.358 + 1860 2.7582821 -2211.3521 -2211.3521 -3410.2905 3410.2905 + 1870 16.25797 -2212.192 -2212.192 -3424.4025 3424.4025 + 1880 0.11932635 -2213.0057 -2213.0057 -3141.97 3141.97 + 1890 0.061723276 -2213.1822 -2213.1822 -3523.6742 3523.6742 + 1900 0.93865054 -2213.2424 -2213.2424 -3319.3287 3319.3287 + 1910 0.1055464 -2213.3005 -2213.3005 -3422.5579 3422.5579 + 1920 0.41162983 -2213.319 -2213.319 -3403.9197 3403.9197 + 1930 0.002686362 -2213.3231 -2213.3231 -3361.1655 3361.1655 + 1940 0.035892763 -2213.3256 -2213.3256 -3398.8908 3398.8908 + 1950 0.17837125 -2213.333 -2213.333 -3399.0705 3399.0705 + 1960 0.0029734504 -2213.3339 -2213.3339 -3375.4749 3375.4749 + 1970 0.011882441 -2213.3346 -2213.3346 -3389.99 3389.99 + 1980 0.0082880346 -2213.3362 -2213.3362 -3389.8037 3389.8037 + 1990 0.0017910024 -2213.3364 -2213.3364 -3383.4978 3383.4978 + 2000 0.0066432912 -2213.3368 -2213.3368 -3379.2649 3379.2649 + 2010 0.024926354 -2213.337 -2213.337 -3391.3704 3391.3704 + 2016 0.0074319549 -2213.3373 -2213.3373 -3383.3593 3383.3593 +Loop time of 0.164596 on 1 procs for 166 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2211.19015052 -2213.33730718 -2213.33733493 + Force two-norm initial, final = 6.03858 0.00942101 + Force max component initial, final = 2.70136 0.000765711 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 166 166 + +Pair time (%) = 0.147613 (89.6818) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00135851 (0.82536) +Outpt time (%) = 0.00106502 (0.647049) +Other time (%) = 0.0145597 (8.84576) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2016 0 -2213.3373 -2213.3373 -3383.4104 3383.4104 + 2017 5.7868706e-08 -2213.3373 -2213.3373 -3383.4104 3383.4104 +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 = + -2213.33733493 -2213.33733493 -2213.33733493 + Force two-norm initial, final = 0.00942101 0.00942101 + Force max component initial, final = 0.000765711 0.000765711 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.0018611 (90.1698) +Neigh time (%) = 0 (0) +Comm time (%) = 1.52588e-05 (0.739286) +Outpt time (%) = 0 (0) +Other time (%) = 0.000187635 (9.09091) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1800 0 -2213.2915 -2213.2915 -3389.6871 3389.6871 + 1810 0.0081968335 -2213.292 -2213.292 -3389.182 3389.182 + 1820 0.068748802 -2213.2958 -2213.2958 -3385.8266 3385.8266 + 1830 0.21562237 -2213.3083 -2213.3083 -3388.6053 3388.6053 + 1840 0.066305959 -2213.3293 -2213.3293 -3385.5105 3385.5105 + 1850 0.02964182 -2213.3314 -2213.3314 -3385.9452 3385.9452 + 1860 0.0066631822 -2213.3345 -2213.3345 -3381.4866 3381.4866 + 1870 0.0025511412 -2213.3349 -2213.3349 -3384.4794 3384.4794 + 1880 0.016859168 -2213.3358 -2213.3358 -3383.5273 3383.5273 + 1890 0.0022055956 -2213.3368 -2213.3368 -3383.6229 3383.6229 + 1900 0.0011493192 -2213.3369 -2213.3369 -3383.3668 3383.3668 + 1910 0.0061951626 -2213.3372 -2213.3372 -3383.4287 3383.4287 + 1920 7.3790117e-05 -2213.3373 -2213.3373 -3383.4654 3383.4654 + 1930 0.00052408885 -2213.3373 -2213.3373 -3383.3461 3383.3461 + 1940 0.00015978913 -2213.3373 -2213.3373 -3383.3891 3383.3891 + 1945 0.0004042177 -2213.3373 -2213.3373 -3383.3904 3383.3904 +Loop time of 0.143782 on 1 procs for 145 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29151205 -2213.33732407 -2213.337329 + Force two-norm initial, final = 0.323402 0.00875374 + Force max component initial, final = 0.0572252 0.000760071 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 145 145 + +Pair time (%) = 0.128569 (89.4194) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00119877 (0.83374) +Outpt time (%) = 0.00095892 (0.666925) +Other time (%) = 0.0130553 (9.07993) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1945 0 -2213.3373 -2213.3373 -3383.3932 3383.3932 + 1946 5.633161e-08 -2213.3373 -2213.3373 -3383.3932 3383.3932 +Loop time of 0.00209093 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.337329 -2213.337329 -2213.337329 + Force two-norm initial, final = 0.00929505 0.00929505 + Force max component initial, final = 0.000760866 0.000760866 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00184917 (88.4379) +Neigh time (%) = 0 (0) +Comm time (%) = 1.5974e-05 (0.763968) +Outpt time (%) = 0 (0) +Other time (%) = 0.000225782 (10.7982) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1850 0 -2211.2413 -2211.2413 -3403.2599 3403.2599 + 1860 2.6495359 -2211.3969 -2211.3969 -3408.4968 3408.4968 + 1870 15.705431 -2212.2091 -2212.2091 -3426.6246 3426.6246 + 1880 0.109312 -2213.0208 -2213.0208 -3157.8679 3157.8679 + 1890 0.056663056 -2213.1852 -2213.1852 -3518.2355 3518.2355 + 1900 0.88272705 -2213.2419 -2213.2419 -3324.6365 3324.6365 + 1910 0.10135643 -2213.2987 -2213.2987 -3422.4195 3422.4195 + 1920 0.41167319 -2213.3174 -2213.3174 -3404.9253 3404.9253 + 1930 0.00022162722 -2213.3315 -2213.3315 -3392.2886 3392.2886 + 1940 0.01589397 -2213.3325 -2213.3325 -3377.9924 3377.9924 + 1950 0.069065486 -2213.3359 -2213.3359 -3368.0184 3368.0184 + 1960 0.01620345 -2213.3368 -2213.3368 -3372.4875 3372.4875 + 1970 0.0016712458 -2213.3371 -2213.3371 -3386.7691 3386.7691 + 1980 0.00019855323 -2213.3372 -2213.3372 -3381.1439 3381.1439 + 1990 0.00073249646 -2213.3372 -2213.3372 -3385.2341 3385.2341 + 2000 3.5733396e-05 -2213.3373 -2213.3373 -3385.2994 3385.2994 + 2010 8.2312933e-05 -2213.3373 -2213.3373 -3382.6113 3382.6113 + 2013 0.00015150979 -2213.3373 -2213.3373 -3383.251 3383.251 +Loop time of 0.160246 on 1 procs for 163 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2211.24132705 -2213.33733915 -2213.33734036 + Force two-norm initial, final = 5.91543 0.00827307 + Force max component initial, final = 2.68841 0.000913607 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 163 163 + +Pair time (%) = 0.144992 (90.481) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00132966 (0.829763) +Outpt time (%) = 0.00108767 (0.678748) +Other time (%) = 0.0128365 (8.01047) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2013 0 -2213.3373 -2213.3373 -3383.252 3383.252 + 2014 4.4625376e-08 -2213.3373 -2213.3373 -3383.252 3383.252 +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 = + -2213.33734036 -2213.33734036 -2213.33734036 + Force two-norm initial, final = 0.00827307 0.00827307 + Force max component initial, final = 0.000913607 0.000913607 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185966 (90.1005) +Neigh time (%) = 0 (0) +Comm time (%) = 1.5974e-05 (0.77394) +Outpt time (%) = 0 (0) +Other time (%) = 0.000188351 (9.12556) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1900 0 -2211.2106 -2211.2106 -3412.0692 3412.0692 + 1910 2.6357856 -2211.3653 -2211.3653 -3416.9948 3416.9948 + 1920 15.687682 -2212.1781 -2212.1781 -3434.3536 3434.3536 + 1930 0.11214289 -2213.0042 -2213.0042 -3154.0711 3154.0711 + 1940 0.058578237 -2213.1719 -2213.1719 -3522.0635 3522.0635 + 1950 0.91214053 -2213.2307 -2213.2307 -3324.5561 3324.5561 + 1960 0.22487075 -2213.2866 -2213.2866 -3469.6235 3469.6235 + 1970 0.035320232 -2213.3044 -2213.3044 -3365.0714 3365.0714 + 1980 0.16590034 -2213.3138 -2213.3138 -3400.4795 3400.4795 + 1990 0.74435795 -2213.3291 -2213.3291 -3332.4792 3332.4792 + 2000 0.030683713 -2213.3351 -2213.3351 -3385.4342 3385.4342 + 2010 0.002988931 -2213.3353 -2213.3353 -3382.1313 3382.1313 + 2020 0.017313383 -2213.3362 -2213.3362 -3381.0372 3381.0372 + 2030 0.0025180541 -2213.3371 -2213.3371 -3382.2052 3382.2052 + 2040 0.00081976693 -2213.3372 -2213.3372 -3382.8921 3382.8921 + 2050 0.0026243024 -2213.3373 -2213.3373 -3381.5055 3381.5055 + 2060 0.00058589314 -2213.3373 -2213.3373 -3381.4588 3381.4588 + 2070 9.7406725e-05 -2213.3374 -2213.3374 -3383.9225 3383.9225 + 2074 0.00020168651 -2213.3374 -2213.3374 -3383.3489 3383.3489 +Loop time of 0.171851 on 1 procs for 174 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2211.21055718 -2213.3373627 -2213.33736386 + Force two-norm initial, final = 5.89928 0.00935635 + Force max component initial, final = 2.67498 0.00208439 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 174 174 + +Pair time (%) = 0.155282 (90.3582) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00143933 (0.837546) +Outpt time (%) = 0.00113726 (0.661768) +Other time (%) = 0.013993 (8.14253) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2074 0 -2213.3374 -2213.3374 -3383.3502 3383.3502 + 2075 5.7071642e-08 -2213.3374 -2213.3374 -3383.3502 3383.3502 +Loop time of 0.00212312 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33736386 -2213.33736386 -2213.33736386 + Force two-norm initial, final = 0.0093559 0.0093559 + Force max component initial, final = 0.0021544 0.0021544 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00186396 (87.7934) +Neigh time (%) = 0 (0) +Comm time (%) = 1.71661e-05 (0.808535) +Outpt time (%) = 0 (0) +Other time (%) = 0.000241995 (11.3981) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1850 0 -2212.7581 -2212.7581 -3577.7416 3577.7416 + 1860 0.079915066 -2212.7628 -2212.7628 -3574.839 3574.839 + 1870 0.40112042 -2212.7848 -2212.7848 -3548.6378 3548.6378 + 1880 0.53229783 -2212.8039 -2212.8039 -3523.4773 3523.4773 + 1890 0.74541752 -2212.8166 -2212.8166 -3502.9035 3502.9035 + 1900 0.00034234349 -2212.8231 -2212.8231 -3517.4846 3517.4846 + 1910 0.021620204 -2212.8244 -2212.8244 -3518.7553 3518.7553 + 1920 0.045424163 -2212.8264 -2212.8264 -3532.0365 3532.0365 + 1930 0.0043238389 -2212.8268 -2212.8268 -3534.8226 3534.8226 + 1940 8.3907405e-06 -2212.827 -2212.827 -3535.0434 3535.0434 + 1950 0.00054614883 -2212.827 -2212.827 -3535.106 3535.106 + 1960 0.0024338819 -2212.8272 -2212.8272 -3535.9835 3535.9835 + 1970 0.00012220494 -2212.8272 -2212.8272 -3537.5728 3537.5728 + 1975 0.0025573805 -2212.8273 -2212.8273 -3537.609 3537.609 +Loop time of 0.127987 on 1 procs for 125 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.75805513 -2212.82726629 -2212.82727546 + Force two-norm initial, final = 1.02662 0.00612533 + Force max component initial, final = 0.263354 0.000478286 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 125 125 + +Pair time (%) = 0.115463 (90.2149) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00103569 (0.809216) +Outpt time (%) = 0.00082612 (0.645473) +Other time (%) = 0.0106618 (8.33041) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1975 0 -2212.8273 -2212.8273 -3537.6266 3537.6266 + 1976 2.4414715e-08 -2212.8273 -2212.8273 -3537.6266 3537.6266 +Loop time of 0.00218201 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.82727546 -2212.82727546 -2212.82727546 + Force two-norm initial, final = 0.0061193 0.0061193 + Force max component initial, final = 0.000483606 0.000483606 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00194883 (89.3138) +Neigh time (%) = 0 (0) +Comm time (%) = 1.71661e-05 (0.786713) +Outpt time (%) = 0 (0) +Other time (%) = 0.000216007 (9.89948) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1900 0 -2211.1957 -2211.1957 -3402.3901 3402.3901 + 1910 2.8176414 -2211.3611 -2211.3611 -3407.8484 3407.8484 + 1920 16.551965 -2212.2124 -2212.2124 -3426.4425 3426.4425 + 1930 0.12265702 -2213.0142 -2213.0142 -3136.6499 3136.6499 + 1940 0.064030756 -2213.1996 -2213.1996 -3476.9434 3476.9434 + 1950 0.87184473 -2213.2514 -2213.2514 -3348.185 3348.185 + 1960 1.4928629 -2213.3143 -2213.3143 -3327.1766 3327.1766 + 1970 0.022026589 -2213.3253 -2213.3253 -3405.2382 3405.2382 + 1980 0.10057234 -2213.3315 -2213.3315 -3365.576 3365.576 + 1990 0.02379886 -2213.3343 -2213.3343 -3379.3473 3379.3473 + 2000 0.0075392198 -2213.3347 -2213.3347 -3382.7834 3382.7834 + 2010 0.019625485 -2213.3356 -2213.3356 -3374.8838 3374.8838 + 2020 9.0126667e-05 -2213.3366 -2213.3366 -3377.2045 3377.2045 + 2030 2.8531548e-05 -2213.3368 -2213.3368 -3385.3886 3385.3886 + 2040 0.00087519723 -2213.3368 -2213.3368 -3382.9986 3382.9986 + 2050 0.0046324856 -2213.3371 -2213.3371 -3384.6534 3384.6534 + 2060 1.2795746e-05 -2213.3373 -2213.3373 -3382.0916 3382.0916 + 2065 0.00029980583 -2213.3373 -2213.3373 -3383.1967 3383.1967 +Loop time of 0.167044 on 1 procs for 165 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2211.19565942 -2213.33734382 -2213.33734612 + Force two-norm initial, final = 6.10472 0.00825608 + Force max component initial, final = 2.84728 0.00100923 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 165 165 + +Pair time (%) = 0.149447 (89.4655) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00136685 (0.81826) +Outpt time (%) = 0.00107312 (0.642419) +Other time (%) = 0.0151572 (9.07379) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2065 0 -2213.3373 -2213.3373 -3383.1988 3383.1988 + 2066 4.5026007e-08 -2213.3373 -2213.3373 -3383.1988 3383.1988 +Loop time of 0.00224495 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33734612 -2213.33734612 -2213.33734612 + Force two-norm initial, final = 0.00831012 0.00831012 + Force max component initial, final = 0.00104986 0.00104986 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00192809 (85.8857) +Neigh time (%) = 0 (0) +Comm time (%) = 1.69277e-05 (0.754036) +Outpt time (%) = 0 (0) +Other time (%) = 0.000299931 (13.3602) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1950 0 -2211.1828 -2211.1828 -3402.0388 3402.0388 + 1960 2.8500012 -2211.3501 -2211.3501 -3407.7827 3407.7827 + 1970 16.598615 -2212.2059 -2212.2059 -3429.3471 3429.3471 + 1980 0.12454302 -2213.0097 -2213.0097 -3131.0008 3131.0008 + 1990 0.064904114 -2213.1962 -2213.1962 -3478.8658 3478.8658 + 2000 0.87480673 -2213.2485 -2213.2485 -3347.3764 3347.3764 + 2010 1.5280961 -2213.313 -2213.313 -3323.6881 3323.6881 + 2020 0.022979237 -2213.3243 -2213.3243 -3406.8133 3406.8133 + 2030 0.10496317 -2213.3308 -2213.3308 -3364.9793 3364.9793 + 2040 0.024773284 -2213.3338 -2213.3338 -3379.2105 3379.2105 + 2050 0.0042381639 -2213.3349 -2213.3349 -3392.4245 3392.4245 + 2060 0.021822578 -2213.3359 -2213.3359 -3387.2031 3387.2031 + 2070 2.682873e-05 -2213.3368 -2213.3368 -3386.0933 3386.0933 + 2080 0.0011973478 -2213.3369 -2213.3369 -3381.5428 3381.5428 + 2090 0.006833777 -2213.3372 -2213.3372 -3377.3854 3377.3854 + 2100 0.0034185038 -2213.3373 -2213.3373 -3379.4229 3379.4229 + 2102 0.0051589712 -2213.3374 -2213.3374 -3383.3876 3383.3876 +Loop time of 0.153871 on 1 procs for 152 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2211.1828168 -2213.33734684 -2213.33736576 + Force two-norm initial, final = 6.14217 0.00698718 + Force max component initial, final = 2.8723 0.000728349 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 152 152 + +Pair time (%) = 0.137963 (89.6612) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00127077 (0.825867) +Outpt time (%) = 0.00100803 (0.655116) +Other time (%) = 0.0136297 (8.85785) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2102 0 -2213.3374 -2213.3374 -3383.423 3383.423 + 2103 3.1831135e-08 -2213.3374 -2213.3374 -3383.423 3383.423 +Loop time of 0.002069 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33736576 -2213.33736576 -2213.33736576 + Force two-norm initial, final = 0.00698718 0.00698718 + Force max component initial, final = 0.000728349 0.000728349 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00186324 (90.0553) +Neigh time (%) = 0 (0) +Comm time (%) = 1.81198e-05 (0.875778) +Outpt time (%) = 0 (0) +Other time (%) = 0.000187635 (9.06891) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2000 0 -2211.1515 -2211.1515 -3411.3121 3411.3121 + 2010 2.8288955 -2211.3176 -2211.3176 -3416.5366 3416.5366 + 2020 16.599047 -2212.1748 -2212.1748 -3435.2792 3435.2792 + 2030 0.1256942 -2212.9951 -2212.9951 -3129.9929 3129.9929 + 2040 0.065890006 -2213.1761 -2213.1761 -3529.6251 3529.6251 + 2050 0.97440671 -2213.2393 -2213.2393 -3316.4448 3316.4448 + 2060 0.1125836 -2213.2993 -2213.2993 -3424.6508 3424.6508 + 2070 0.42651893 -2213.3181 -2213.3181 -3405.3779 3405.3779 + 2080 0.0028848432 -2213.3224 -2213.3224 -3360.1994 3360.1994 + 2090 0.036169989 -2213.325 -2213.325 -3399.6606 3399.6606 + 2100 0.18784139 -2213.3327 -2213.3327 -3401.4666 3401.4666 + 2110 0.02965234 -2213.3306 -2213.3306 -3431.0604 3431.0604 + 2120 0.005448828 -2213.3363 -2213.3363 -3370.5526 3370.5526 + 2130 0.00023624964 -2213.3367 -2213.3367 -3387.3597 3387.3597 + 2140 0.0017709647 -2213.3368 -2213.3368 -3381.4302 3381.4302 + 2150 0.0072035971 -2213.3372 -2213.3372 -3383.8238 3383.8238 + 2160 1.4966449e-05 -2213.3373 -2213.3373 -3383.3659 3383.3659 + 2170 0.00033312175 -2213.3373 -2213.3373 -3383.4177 3383.4177 + 2171 0.00042024571 -2213.3374 -2213.3374 -3383.3761 3383.3761 +Loop time of 0.166176 on 1 procs for 171 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2211.15151375 -2213.33734551 -2213.33735053 + Force two-norm initial, final = 6.11763 0.00836675 + Force max component initial, final = 2.82204 0.00218552 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 171 171 + +Pair time (%) = 0.15195 (91.4391) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00141478 (0.851372) +Outpt time (%) = 0.00112939 (0.679634) +Other time (%) = 0.011682 (7.02991) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2171 0 -2213.3374 -2213.3374 -3383.3789 3383.3789 + 2172 4.5641736e-08 -2213.3374 -2213.3374 -3383.3789 3383.3789 +Loop time of 0.00206709 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33735053 -2213.33735053 -2213.33735053 + Force two-norm initial, final = 0.00836675 0.00836675 + Force max component initial, final = 0.00218552 0.00218552 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00186396 (90.173) +Neigh time (%) = 0 (0) +Comm time (%) = 1.5974e-05 (0.77278) +Outpt time (%) = 0 (0) +Other time (%) = 0.000187159 (9.05421) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2050 0 -2211.2138 -2211.2138 -3404.7166 3404.7166 + 2060 2.7662541 -2211.3762 -2211.3762 -3410.2182 3410.2182 + 2070 16.233065 -2212.2132 -2212.2132 -3430.3201 3430.3201 + 2080 0.11853152 -2213.0185 -2213.0185 -3141.0086 3141.0086 + 2090 0.062269189 -2213.198 -2213.198 -3476.3077 3476.3077 + 2100 0.85743966 -2213.2491 -2213.2491 -3349.0942 3349.0942 + 2110 1.4940069 -2213.3134 -2213.3134 -3323.542 3323.542 + 2120 0.023038711 -2213.3245 -2213.3245 -3407.0222 3407.0222 + 2130 0.10298563 -2213.3309 -2213.3309 -3364.5733 3364.5733 + 2140 0.024597571 -2213.3339 -2213.3339 -3379.1835 3379.1835 + 2150 0.0076812584 -2213.3343 -2213.3343 -3382.6657 3382.6657 + 2160 0.02241453 -2213.3354 -2213.3354 -3374.5772 3374.5772 + 2170 0.06937067 -2213.3371 -2213.3371 -3379.067 3379.067 + 2180 0.00012847413 -2213.3371 -2213.3371 -3378.5757 3378.5757 + 2190 2.2549996e-06 -2213.3372 -2213.3372 -3384.7113 3384.7113 + 2200 0.00023913776 -2213.3372 -2213.3372 -3383.6109 3383.6109 + 2210 0.00094453778 -2213.3373 -2213.3373 -3384.2187 3384.2187 + 2213 0.0014387296 -2213.3373 -2213.3373 -3383.4343 3383.4343 +Loop time of 0.158593 on 1 procs for 163 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2211.21379078 -2213.33731988 -2213.33733337 + Force two-norm initial, final = 6.0479 0.00913629 + Force max component initial, final = 2.83621 0.000928118 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 163 163 + +Pair time (%) = 0.144986 (91.4203) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00133538 (0.842019) +Outpt time (%) = 0.00105834 (0.667331) +Other time (%) = 0.0112131 (7.07034) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2213 0 -2213.3373 -2213.3373 -3383.4441 3383.4441 + 2214 5.4423806e-08 -2213.3373 -2213.3373 -3383.4441 3383.4441 +Loop time of 0.0020709 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33733337 -2213.33733337 -2213.33733337 + Force two-norm initial, final = 0.00913629 0.00913629 + Force max component initial, final = 0.000928118 0.000928118 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00186205 (89.9148) +Neigh time (%) = 0 (0) +Comm time (%) = 1.62125e-05 (0.782869) +Outpt time (%) = 0 (0) +Other time (%) = 0.000192642 (9.30233) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1950 0 -2213.2906 -2213.2906 -3390.0754 3390.0754 + 1960 0.031920845 -2213.2924 -2213.2924 -3389.8034 3389.8034 + 1970 0.15656546 -2213.3005 -2213.3005 -3386.9625 3386.9625 + 1980 0.25232152 -2213.313 -2213.313 -3385.9628 3385.9628 + 1990 0.00041467541 -2213.3231 -2213.3231 -3384.2401 3384.2401 + 2000 0.027697769 -2213.3248 -2213.3248 -3384.9053 3384.9053 + 2010 0.13733943 -2213.332 -2213.332 -3382.5216 3382.5216 + 2020 0.023862317 -2213.3334 -2213.3334 -3384.0108 3384.0108 + 2030 0.00016752774 -2213.3344 -2213.3344 -3383.6976 3383.6976 + 2040 0.004865661 -2213.3347 -2213.3347 -3383.695 3383.695 + 2050 0.02780044 -2213.3363 -2213.3363 -3383.3417 3383.3417 + 2060 0.00032569599 -2213.3364 -2213.3364 -3383.4638 3383.4638 + 2070 0.0036707775 -2213.3366 -2213.3366 -3383.4532 3383.4532 + 2080 0.00029882594 -2213.3372 -2213.3372 -3383.3325 3383.3325 + 2090 0.00059927298 -2213.3373 -2213.3373 -3383.385 3383.385 + 2100 7.9917213e-05 -2213.3373 -2213.3373 -3383.3978 3383.3978 + 2110 1.5957617e-05 -2213.3373 -2213.3373 -3383.3992 3383.3992 + 2115 5.352699e-05 -2213.3373 -2213.3373 -3383.3974 3383.3974 +Loop time of 0.158331 on 1 procs for 165 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29056649 -2213.33733605 -2213.33733679 + Force two-norm initial, final = 0.650226 0.0068591 + Force max component initial, final = 0.0796245 0.000515545 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 165 165 + +Pair time (%) = 0.145021 (91.5937) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00136805 (0.864042) +Outpt time (%) = 0.00106573 (0.673104) +Other time (%) = 0.0108759 (6.86912) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2115 0 -2213.3373 -2213.3373 -3383.3977 3383.3977 + 2116 3.0674875e-08 -2213.3373 -2213.3373 -3383.3977 3383.3977 +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 = + -2213.33733679 -2213.33733679 -2213.33733679 + Force two-norm initial, final = 0.0068591 0.0068591 + Force max component initial, final = 0.000515545 0.000515545 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.0018549 (89.828) +Neigh time (%) = 0 (0) +Comm time (%) = 1.5974e-05 (0.773583) +Outpt time (%) = 0 (0) +Other time (%) = 0.000194073 (9.39845) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2000 0 -2213.2909 -2213.2909 -3389.7978 3389.7978 + 2010 0.029092338 -2213.2926 -2213.2926 -3389.499 3389.499 + 2020 0.18850322 -2213.3026 -2213.3026 -3387.4894 3387.4894 + 2030 0.36537775 -2213.3208 -2213.3208 -3384.8207 3384.8207 + 2040 0.0001763973 -2213.3304 -2213.3304 -3386.5537 3386.5537 + 2050 0.022768253 -2213.3315 -2213.3315 -3383.6657 3383.6657 + 2060 0.0063709913 -2213.3319 -2213.3319 -3384.1919 3384.1919 + 2070 0.034722966 -2213.3339 -2213.3339 -3383.0774 3383.0774 + 2080 2.4175031e-05 -2213.3354 -2213.3354 -3383.6954 3383.6954 + 2090 0.003300846 -2213.3356 -2213.3356 -3383.4908 3383.4908 + 2100 0.018000262 -2213.3367 -2213.3367 -3383.3095 3383.3095 + 2110 0.00015225243 -2213.3367 -2213.3367 -3383.4946 3383.4946 + 2120 0.0022328867 -2213.3369 -2213.3369 -3383.4432 3383.4432 + 2130 0.00010565957 -2213.3372 -2213.3372 -3383.5416 3383.5416 + 2140 0.00027867119 -2213.3373 -2213.3373 -3383.4285 3383.4285 + 2150 0.00012497622 -2213.3373 -2213.3373 -3383.4008 3383.4008 + 2159 9.3056878e-06 -2213.3373 -2213.3373 -3383.3968 3383.3968 +Loop time of 0.153497 on 1 procs for 159 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29091087 -2213.3373431 -2213.33734327 + Force two-norm initial, final = 0.609316 0.00872177 + Force max component initial, final = 0.0610932 0.00064683 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 159 159 + +Pair time (%) = 0.140346 (91.4321) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00133443 (0.869352) +Outpt time (%) = 0.00100446 (0.654383) +Other time (%) = 0.0108125 (7.04413) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2159 0 -2213.3373 -2213.3373 -3383.3969 3383.3969 + 2160 4.9597343e-08 -2213.3373 -2213.3373 -3383.3969 3383.3969 +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 = + -2213.33734327 -2213.33734327 -2213.33734327 + Force two-norm initial, final = 0.00872177 0.00872177 + Force max component initial, final = 0.00064683 0.00064683 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00198817 (90.4938) +Neigh time (%) = 0 (0) +Comm time (%) = 1.69277e-05 (0.770483) +Outpt time (%) = 0 (0) +Other time (%) = 0.000191927 (8.73576) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2050 0 -2213.2901 -2213.2901 -3389.3146 3389.3146 + 2060 0.031430561 -2213.292 -2213.292 -3389.0668 3389.0668 + 2070 0.20141218 -2213.3027 -2213.3027 -3387.4853 3387.4853 + 2080 0.36383334 -2213.3204 -2213.3204 -3384.4502 3384.4502 + 2090 0.00014787273 -2213.3305 -2213.3305 -3386.3122 3386.3122 + 2100 3.9692144e-05 -2213.3313 -2213.3313 -3384.2604 3384.2604 + 2110 0.0058722814 -2213.3316 -2213.3316 -3384.2842 3384.2842 + 2120 0.03120725 -2213.3335 -2213.3335 -3383.3254 3383.3254 + 2130 0.018161215 -2213.3364 -2213.3364 -3383.111 3383.111 + 2140 0.0021161025 -2213.3366 -2213.3366 -3383.7112 3383.7112 + 2150 0.00013139842 -2213.337 -2213.337 -3383.8912 3383.8912 + 2160 0.00041986114 -2213.3371 -2213.3371 -3383.323 3383.323 + 2170 0.0016046174 -2213.3372 -2213.3372 -3383.2966 3383.2966 + 2180 1.4641687e-05 -2213.3372 -2213.3372 -3383.4673 3383.4673 + 2190 0.00029941659 -2213.3372 -2213.3372 -3383.3982 3383.3982 + 2200 0.0017752381 -2213.3373 -2213.3373 -3383.3382 3383.3382 + 2210 2.6197438e-05 -2213.3374 -2213.3374 -3383.367 3383.367 + 2212 5.8804864e-05 -2213.3374 -2213.3374 -3383.3811 3383.3811 +Loop time of 0.156412 on 1 procs for 162 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29014077 -2213.3373713 -2213.33737209 + Force two-norm initial, final = 0.63301 0.00674629 + Force max component initial, final = 0.0711636 0.000520185 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 162 162 + +Pair time (%) = 0.142767 (91.2764) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00133967 (0.856503) +Outpt time (%) = 0.0010705 (0.684409) +Other time (%) = 0.0112345 (7.18264) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2212 0 -2213.3374 -2213.3374 -3383.3815 3383.3815 + 2213 2.9671001e-08 -2213.3374 -2213.3374 -3383.3815 3383.3815 +Loop time of 0.00206614 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737209 -2213.33737209 -2213.33737209 + Force two-norm initial, final = 0.00674593 0.00674593 + Force max component initial, final = 0.000513732 0.000513732 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185204 (89.6377) +Neigh time (%) = 0 (0) +Comm time (%) = 1.57356e-05 (0.761597) +Outpt time (%) = 0 (0) +Other time (%) = 0.000198364 (9.60074) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2000 0 -2213.2785 -2213.2785 -3393.1909 3393.1909 + 2010 0.016283888 -2213.2794 -2213.2794 -3392.6676 3392.6676 + 2020 0.1133935 -2213.2853 -2213.2853 -3388.1537 3388.1537 + 2030 0.38126259 -2213.3057 -2213.3057 -3386.6501 3386.6501 + 2040 0.17922089 -2213.3331 -2213.3331 -3381.1547 3381.1547 + 2050 0.00017605599 -2213.3345 -2213.3345 -3383.554 3383.554 + 2060 0.0065406776 -2213.3348 -2213.3348 -3383.3599 3383.3599 + 2070 0.03320888 -2213.3363 -2213.3363 -3383.2264 3383.2264 + 2080 0.00028712648 -2213.3369 -2213.3369 -3383.1365 3383.1365 + 2090 0.00016522329 -2213.3371 -2213.3371 -3383.6083 3383.6083 + 2100 0.00057145463 -2213.3372 -2213.3372 -3383.4469 3383.4469 + 2110 0.00029872629 -2213.3373 -2213.3373 -3383.4985 3383.4985 + 2120 5.3488585e-06 -2213.3373 -2213.3373 -3383.461 3383.461 + 2130 0.00028916765 -2213.3373 -2213.3373 -3383.427 3383.427 + 2132 0.00047094332 -2213.3373 -2213.3373 -3383.4297 3383.4297 +Loop time of 0.127276 on 1 procs for 132 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.27845982 -2213.33734087 -2213.33734567 + Force two-norm initial, final = 0.459655 0.00924948 + Force max component initial, final = 0.0415206 0.000848245 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 132 132 + +Pair time (%) = 0.116329 (91.3988) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00108242 (0.850452) +Outpt time (%) = 0.000863552 (0.678488) +Other time (%) = 0.00900126 (7.07224) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2132 0 -2213.3373 -2213.3373 -3383.4329 3383.4329 + 2133 5.4047321e-08 -2213.3373 -2213.3373 -3383.4329 3383.4329 +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 = + -2213.33734567 -2213.33734567 -2213.33734567 + Force two-norm initial, final = 0.00910464 0.00910464 + Force max component initial, final = 0.000709293 0.000709293 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.0018518 (89.2861) +Neigh time (%) = 0 (0) +Comm time (%) = 1.5974e-05 (0.770203) +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 = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2050 0 -2213.2917 -2213.2917 -3394.4876 3394.4876 + 2060 0.015582959 -2213.2927 -2213.2927 -3393.6974 3393.6974 + 2070 0.10711606 -2213.2983 -2213.2983 -3387.3132 3387.3132 + 2080 0.30056637 -2213.3146 -2213.3146 -3387.7143 3387.7143 + 2090 0.21759891 -2213.3305 -2213.3305 -3381.4633 3381.4633 + 2100 0.00031072559 -2213.3321 -2213.3321 -3383.445 3383.445 + 2110 0.012341885 -2213.3327 -2213.3327 -3382.5392 3382.5392 + 2120 0.06429465 -2213.336 -2213.336 -3382.9108 3382.9108 + 2130 0.00012911607 -2213.3371 -2213.3371 -3383.5126 3383.5126 + 2140 0.0021959232 -2213.3372 -2213.3372 -3383.5466 3383.5466 + 2150 0.00034137391 -2213.3373 -2213.3373 -3383.4659 3383.4659 + 2159 6.2775953e-05 -2213.3374 -2213.3374 -3383.4563 3383.4563 +Loop time of 0.108775 on 1 procs for 109 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29174101 -2213.33735101 -2213.33735157 + Force two-norm initial, final = 0.449794 0.00761038 + Force max component initial, final = 0.0562533 0.000627572 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 109 109 + +Pair time (%) = 0.0971732 (89.334) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000899553 (0.826984) +Outpt time (%) = 0.00067234 (0.618101) +Other time (%) = 0.01003 (9.22089) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2159 0 -2213.3374 -2213.3374 -3383.4567 3383.4567 + 2160 3.7762567e-08 -2213.3374 -2213.3374 -3383.4567 3383.4567 +Loop time of 0.00225806 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33735157 -2213.33735157 -2213.33735157 + Force two-norm initial, final = 0.00761038 0.00761038 + Force max component initial, final = 0.000627572 0.000627572 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.0019908 (88.1639) +Neigh time (%) = 0 (0) +Comm time (%) = 1.71661e-05 (0.760215) +Outpt time (%) = 0 (0) +Other time (%) = 0.000250101 (11.0759) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2100 0 -2213.2912 -2213.2912 -3393.6683 3393.6683 + 2110 0.01596239 -2213.2921 -2213.2921 -3393.0081 3393.0081 + 2120 0.11111184 -2213.2979 -2213.2979 -3387.5715 3387.5715 + 2130 0.3061869 -2213.3144 -2213.3144 -3386.9821 3386.9821 + 2140 0.20277557 -2213.3305 -2213.3305 -3381.0809 3381.0809 + 2150 0.00029217173 -2213.3321 -2213.3321 -3383.2916 3383.2916 + 2160 0.012043525 -2213.3328 -2213.3328 -3382.589 3382.589 + 2170 0.064729016 -2213.336 -2213.336 -3382.8096 3382.8096 + 2180 0.00013606764 -2213.3371 -2213.3371 -3383.4519 3383.4519 + 2190 0.0021867543 -2213.3372 -2213.3372 -3383.5941 3383.5941 + 2200 0.00030136711 -2213.3373 -2213.3373 -3383.4662 3383.4662 + 2208 4.8321105e-05 -2213.3374 -2213.3374 -3383.4576 3383.4576 +Loop time of 0.106915 on 1 procs for 108 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29115938 -2213.33735165 -2213.33735218 + Force two-norm initial, final = 0.454947 0.00819402 + Force max component initial, final = 0.0602367 0.000719444 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 108 108 + +Pair time (%) = 0.0954046 (89.2341) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000883341 (0.826209) +Outpt time (%) = 0.000662088 (0.619266) +Other time (%) = 0.00996494 (9.32044) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2208 0 -2213.3374 -2213.3374 -3383.4579 3383.4579 + 2209 4.3776685e-08 -2213.3374 -2213.3374 -3383.4579 3383.4579 +Loop time of 0.00212407 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33735218 -2213.33735218 -2213.33735218 + Force two-norm initial, final = 0.00819402 0.00819402 + Force max component initial, final = 0.000719444 0.000719444 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185323 (87.2488) +Neigh time (%) = 0 (0) +Comm time (%) = 1.81198e-05 (0.85307) +Outpt time (%) = 0 (0) +Other time (%) = 0.000252724 (11.8981) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2050 0 -2213.2844 -2213.2844 -3387.3386 3387.3386 + 2060 0.0085776798 -2213.2849 -2213.2849 -3387.3669 3387.3669 + 2070 0.078647239 -2213.2892 -2213.2892 -3387.2963 3387.2963 + 2080 0.39477568 -2213.3099 -2213.3099 -3382.3567 3382.3567 + 2090 0.057081168 -2213.3356 -2213.3356 -3382.9747 3382.9747 + 2100 2.5940549e-05 -2213.3361 -2213.3361 -3383.3546 3383.3546 + 2110 0.0027132571 -2213.3363 -2213.3363 -3383.8695 3383.8695 + 2120 0.010004395 -2213.3369 -2213.3369 -3383.3427 3383.3427 + 2130 6.711944e-05 -2213.3371 -2213.3371 -3383.3705 3383.3705 + 2140 0.0011113769 -2213.3371 -2213.3371 -3383.6655 3383.6655 + 2150 0.00016057573 -2213.3373 -2213.3373 -3383.7193 3383.7193 + 2160 0.00012775832 -2213.3373 -2213.3373 -3383.4463 3383.4463 + 2168 0.00042903649 -2213.3373 -2213.3373 -3383.4479 3383.4479 +Loop time of 0.116941 on 1 procs for 118 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.28441419 -2213.33733525 -2213.33733995 + Force two-norm initial, final = 0.329684 0.00843485 + Force max component initial, final = 0.0290021 0.0007066 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 118 118 + +Pair time (%) = 0.104064 (88.9889) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000974417 (0.833255) +Outpt time (%) = 0.000736237 (0.62958) +Other time (%) = 0.0111659 (9.54828) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2168 0 -2213.3373 -2213.3373 -3383.4509 3383.4509 + 2169 4.6387754e-08 -2213.3373 -2213.3373 -3383.4509 3383.4509 +Loop time of 0.00209188 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33733995 -2213.33733995 -2213.33733995 + Force two-norm initial, final = 0.00843485 0.00843485 + Force max component initial, final = 0.0007066 0.0007066 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.0018549 (88.6711) +Neigh time (%) = 0 (0) +Comm time (%) = 1.69277e-05 (0.809209) +Outpt time (%) = 0 (0) +Other time (%) = 0.00022006 (10.5197) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2100 0 -2213.3114 -2213.3114 -3386.639 3386.639 + 2110 0.0088036718 -2213.312 -2213.312 -3386.5815 3386.5815 + 2120 0.059512956 -2213.3152 -2213.3152 -3385.93 3385.93 + 2130 0.17633296 -2213.3244 -2213.3244 -3383.9588 3383.9588 + 2140 0.12903186 -2213.3354 -2213.3354 -3381.9175 3381.9175 + 2150 0.00010969142 -2213.3361 -2213.3361 -3382.9385 3382.9385 + 2160 0.0040324469 -2213.3363 -2213.3363 -3383.1722 3383.1722 + 2170 0.016454826 -2213.337 -2213.337 -3383.1753 3383.1753 + 2180 6.1389517e-05 -2213.3371 -2213.3371 -3383.2758 3383.2758 + 2190 0.00074421055 -2213.3372 -2213.3372 -3383.4133 3383.4133 + 2200 6.1663405e-05 -2213.3373 -2213.3373 -3383.4342 3383.4342 + 2210 6.7397547e-05 -2213.3373 -2213.3373 -3383.3772 3383.3772 + 2220 0.00038862725 -2213.3373 -2213.3373 -3383.3891 3383.3891 + 2224 0.00067339268 -2213.3374 -2213.3374 -3383.3729 3383.3729 +Loop time of 0.124165 on 1 procs for 124 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.3114491 -2213.33734973 -2213.33735757 + Force two-norm initial, final = 0.338295 0.00675978 + Force max component initial, final = 0.0488133 0.00058272 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 124 124 + +Pair time (%) = 0.110936 (89.3455) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00102067 (0.822027) +Outpt time (%) = 0.000807762 (0.650555) +Other time (%) = 0.0114007 (9.18189) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2224 0 -2213.3374 -2213.3374 -3383.3775 3383.3775 + 2225 2.9792957e-08 -2213.3374 -2213.3374 -3383.3775 3383.3775 +Loop time of 0.00209904 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33735757 -2213.33735757 -2213.33735757 + Force two-norm initial, final = 0.00675978 0.00675978 + Force max component initial, final = 0.00058272 0.00058272 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185418 (88.3348) +Neigh time (%) = 0 (0) +Comm time (%) = 1.50204e-05 (0.715584) +Outpt time (%) = 0 (0) +Other time (%) = 0.000229836 (10.9496) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2150 0 -2213.3114 -2213.3114 -3384.5025 3384.5025 + 2160 0.0096958392 -2213.312 -2213.312 -3384.7845 3384.7845 + 2170 0.060047867 -2213.3152 -2213.3152 -3386.6126 3386.6126 + 2180 0.17564129 -2213.3246 -2213.3246 -3382.9672 3382.9672 + 2190 0.042394437 -2213.3345 -2213.3345 -3383.0331 3383.0331 + 2200 0.011536236 -2213.335 -2213.335 -3382.6351 3382.6351 + 2210 0.00047180129 -2213.3366 -2213.3366 -3382.6646 3382.6646 + 2220 0.00096180842 -2213.3369 -2213.3369 -3383.5039 3383.5039 + 2230 0.0035256541 -2213.337 -2213.337 -3383.5385 3383.5385 + 2240 3.3338449e-06 -2213.3372 -2213.3372 -3383.4597 3383.4597 + 2250 0.00033084085 -2213.3372 -2213.3372 -3383.3582 3383.3582 + 2260 0.0017833614 -2213.3373 -2213.3373 -3383.2676 3383.2676 + 2270 0.00015096167 -2213.3374 -2213.3374 -3383.2674 3383.2674 + 2273 0.00037118459 -2213.3374 -2213.3374 -3383.391 3383.391 +Loop time of 0.122514 on 1 procs for 123 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.31143772 -2213.33737891 -2213.3373804 + Force two-norm initial, final = 0.356425 0.00358424 + Force max component initial, final = 0.0387666 0.000328399 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 123 123 + +Pair time (%) = 0.108982 (88.955) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00100803 (0.822791) +Outpt time (%) = 0.000799894 (0.6529) +Other time (%) = 0.0117238 (9.56932) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2273 0 -2213.3374 -2213.3374 -3383.3936 3383.3936 + 2274 8.3761119e-09 -2213.3374 -2213.3374 -3383.3936 3383.3936 +Loop time of 0.00209713 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.3373804 -2213.3373804 -2213.3373804 + Force two-norm initial, final = 0.00358424 0.00358424 + Force max component initial, final = 0.000328399 0.000328399 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.0018518 (88.3015) +Neigh time (%) = 0 (0) +Comm time (%) = 1.69277e-05 (0.807185) +Outpt time (%) = 0 (0) +Other time (%) = 0.000228405 (10.8913) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2100 0 -2213.2911 -2213.2911 -3386.1543 3386.1543 + 2110 0.0067458181 -2213.2915 -2213.2915 -3386.1894 3386.1894 + 2120 0.062212323 -2213.295 -2213.295 -3386.328 3386.328 + 2130 0.30906102 -2213.3116 -2213.3116 -3382.651 3382.651 + 2140 0.023065831 -2213.334 -2213.334 -3382.4255 3382.4255 + 2150 0.013142433 -2213.3356 -2213.3356 -3383.2813 3383.2813 + 2160 0.0046662901 -2213.3367 -2213.3367 -3383.6018 3383.6018 + 2170 0.00045771326 -2213.3368 -2213.3368 -3383.4129 3383.4129 + 2180 0.0030198721 -2213.337 -2213.337 -3383.3961 3383.3961 + 2190 0.00074665208 -2213.3372 -2213.3372 -3383.2216 3383.2216 + 2200 0.0004124141 -2213.3373 -2213.3373 -3383.3001 3383.3001 + 2210 5.0529423e-05 -2213.3373 -2213.3373 -3383.3606 3383.3606 + 2212 9.7858008e-05 -2213.3373 -2213.3373 -3383.3556 3383.3556 +Loop time of 0.111091 on 1 procs for 112 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29114135 -2213.33732637 -2213.33732761 + Force two-norm initial, final = 0.292372 0.00977757 + Force max component initial, final = 0.0269891 0.000868219 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 112 112 + +Pair time (%) = 0.0990222 (89.1362) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000916958 (0.825412) +Outpt time (%) = 0.000734329 (0.661017) +Other time (%) = 0.0104175 (9.37742) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2212 0 -2213.3373 -2213.3373 -3383.3563 3383.3563 + 2213 6.3011642e-08 -2213.3373 -2213.3373 -3383.3563 3383.3563 +Loop time of 0.00211811 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33732761 -2213.33732761 -2213.33732761 + Force two-norm initial, final = 0.00983073 0.00983073 + Force max component initial, final = 0.000861258 0.000861258 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185513 (87.5844) +Neigh time (%) = 0 (0) +Comm time (%) = 1.81198e-05 (0.855471) +Outpt time (%) = 0 (0) +Other time (%) = 0.000244856 (11.5601) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2150 0 -2213.3151 -2213.3151 -3383.8638 3383.8638 + 2160 0.0040193476 -2213.3153 -2213.3153 -3383.9302 3383.9302 + 2170 0.036935528 -2213.3174 -2213.3174 -3384.3476 3384.3476 + 2180 0.17823196 -2213.3267 -2213.3267 -3381.9544 3381.9544 + 2190 0.013386386 -2213.3358 -2213.3358 -3382.5253 3382.5253 + 2200 0.0043354135 -2213.3365 -2213.3365 -3383.7595 3383.7595 + 2210 0.0021843682 -2213.3369 -2213.3369 -3384.112 3384.112 + 2220 0.00064343065 -2213.337 -2213.337 -3383.7981 3383.7981 + 2230 0.0032841067 -2213.3372 -2213.3372 -3383.6815 3383.6815 + 2240 0.00035743376 -2213.3373 -2213.3373 -3383.4579 3383.4579 + 2250 0.00013485505 -2213.3374 -2213.3374 -3383.4728 3383.4728 + 2255 0.00034776884 -2213.3374 -2213.3374 -3383.4455 3383.4455 +Loop time of 0.104316 on 1 procs for 105 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.31507143 -2213.33736331 -2213.33736629 + Force two-norm initial, final = 0.225604 0.0081075 + Force max component initial, final = 0.0177167 0.000640055 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 105 105 + +Pair time (%) = 0.0931647 (89.3101) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000881195 (0.844736) +Outpt time (%) = 0.000665426 (0.637895) +Other time (%) = 0.00960469 (9.20731) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2255 0 -2213.3374 -2213.3374 -3383.4479 3383.4479 + 2256 4.2857055e-08 -2213.3374 -2213.3374 -3383.4479 3383.4479 +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 = + -2213.33736629 -2213.33736629 -2213.33736629 + Force two-norm initial, final = 0.0081075 0.0081075 + Force max component initial, final = 0.000640055 0.000640055 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.001863 (87.5126) +Neigh time (%) = 0 (0) +Comm time (%) = 1.78814e-05 (0.83996) +Outpt time (%) = 0 (0) +Other time (%) = 0.000247955 (11.6474) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2200 0 -2213.3127 -2213.3127 -3381.0479 3381.0479 + 2210 0.0074284666 -2213.3131 -2213.3131 -3381.5263 3381.5263 + 2220 0.053618384 -2213.316 -2213.316 -3384.9061 3384.9061 + 2230 0.1922799 -2213.326 -2213.326 -3380.3723 3380.3723 + 2240 0.071121573 -2213.336 -2213.336 -3381.631 3381.631 + 2250 6.1072974e-05 -2213.3365 -2213.3365 -3383.3667 3383.3667 + 2260 0.0022713211 -2213.3366 -2213.3366 -3384.1055 3384.1055 + 2270 0.0097434326 -2213.3371 -2213.3371 -3383.3925 3383.3925 + 2280 3.7073938e-05 -2213.3373 -2213.3373 -3383.3793 3383.3793 + 2290 0.00081973315 -2213.3373 -2213.3373 -3383.2406 3383.2406 + 2300 7.8596649e-05 -2213.3374 -2213.3374 -3383.3905 3383.3905 +Loop time of 0.103723 on 1 procs for 100 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.3126737 -2213.33736957 -2213.33737068 + Force two-norm initial, final = 0.309961 0.00588412 + Force max component initial, final = 0.0625707 0.000553778 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 100 100 + +Pair time (%) = 0.0914249 (88.1433) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000838041 (0.807961) +Outpt time (%) = 0.000614405 (0.592351) +Other time (%) = 0.0108457 (10.4564) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2300 0 -2213.3374 -2213.3374 -3383.3911 3383.3911 + 2301 2.2574191e-08 -2213.3374 -2213.3374 -3383.3911 3383.3911 +Loop time of 0.00215602 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737068 -2213.33737068 -2213.33737068 + Force two-norm initial, final = 0.00588412 0.00588412 + Force max component initial, final = 0.000553778 0.000553778 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00188804 (87.5705) +Neigh time (%) = 0 (0) +Comm time (%) = 1.57356e-05 (0.729846) +Outpt time (%) = 0 (0) +Other time (%) = 0.000252247 (11.6997) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2150 0 -2213.2676 -2213.2676 -3389.2515 3389.2515 + 2160 0.012787566 -2213.2684 -2213.2684 -3389.2272 3389.2272 + 2170 0.10347022 -2213.2739 -2213.2739 -3389.0431 3389.0431 + 2180 0.26466815 -2213.2894 -2213.2894 -3387.1241 3387.1241 + 2190 0.074396939 -2213.3172 -2213.3172 -3385.7379 3385.7379 + 2200 0.045669436 -2213.3263 -2213.3263 -3384.3238 3384.3238 + 2210 0.0045255401 -2213.3321 -2213.3321 -3383.3863 3383.3863 + 2220 0.0018888083 -2213.3331 -2213.3331 -3383.986 3383.986 + 2230 0.019594347 -2213.3342 -2213.3342 -3383.597 3383.597 + 2240 0.0019972565 -2213.3364 -2213.3364 -3383.4174 3383.4174 + 2250 0.0011644011 -2213.3366 -2213.3366 -3383.4621 3383.4621 + 2260 0.0059437752 -2213.3369 -2213.3369 -3383.4213 3383.4213 + 2270 2.345448e-05 -2213.3372 -2213.3372 -3383.4237 3383.4237 + 2280 0.00061898737 -2213.3372 -2213.3372 -3383.4053 3383.4053 + 2286 0.0018761348 -2213.3373 -2213.3373 -3383.3854 3383.3854 +Loop time of 0.134729 on 1 procs for 136 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.26760672 -2213.33727715 -2213.3372954 + Force two-norm initial, final = 0.40424 0.00959202 + Force max component initial, final = 0.0557971 0.000728841 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 136 136 + +Pair time (%) = 0.120157 (89.1843) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00111103 (0.824642) +Outpt time (%) = 0.00087738 (0.651219) +Other time (%) = 0.0125835 (9.33986) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2286 0 -2213.3373 -2213.3373 -3383.3982 3383.3982 + 2290 1.3357135e-06 -2213.3373 -2213.3373 -3383.3984 3383.3984 + 2300 2.8195007e-05 -2213.3373 -2213.3373 -3383.4012 3383.4012 + 2310 0.00022713212 -2213.3373 -2213.3373 -3383.406 3383.406 + 2320 0.0013526357 -2213.3373 -2213.3373 -3383.4019 3383.4019 + 2330 7.5667854e-05 -2213.3372 -2213.3372 -3383.4184 3383.4184 + 2340 0.00081398387 -2213.3372 -2213.3372 -3383.4211 3383.4211 + 2350 3.6640169e-06 -2213.3371 -2213.3371 -3383.4302 3383.4302 + 2360 0.00059692309 -2213.337 -2213.337 -3383.4261 3383.4261 + 2370 0.0080812928 -2213.3366 -2213.3366 -3383.4143 3383.4143 + 2380 0.002932482 -2213.3345 -2213.3345 -3383.5201 3383.5201 + 2390 0.037660967 -2213.3344 -2213.3344 -3383.3375 3383.3375 + 2400 0.032707884 -2213.3324 -2213.3324 -3383.5713 3383.5713 + 2410 0.0050099263 -2213.3327 -2213.3327 -3383.8609 3383.8609 + 2420 0.010982837 -2213.3319 -2213.3319 -3383.9898 3383.9898 + 2430 0.0024877105 -2213.332 -2213.332 -3384.028 3384.028 + 2440 0.02312688 -2213.3309 -2213.3309 -3383.9451 3383.9451 + 2450 0.18277639 -2213.3119 -2213.3119 -3383.8304 3383.8304 + 2460 0.019671401 -2213.3188 -2213.3188 -3385.2661 3385.2661 + 2470 0.013079766 -2213.3111 -2213.3111 -3385.6969 3385.6969 + 2480 0.0052743751 -2213.3133 -2213.3133 -3386.044 3386.044 + 2486 0.029413489 -2213.3121 -2213.3121 -3386.0119 3386.0119 +Loop time of 0.19788 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2213.3372954 -2213.31244894 -2213.31208125 + Force two-norm initial, final = 0.0113195 0.18841 + Force max component initial, final = 0.00101231 0.0149382 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.175001 (88.4381) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0016458 (0.831718) +Outpt time (%) = 0.00140119 (0.708099) +Other time (%) = 0.0198317 (10.0221) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2200 0 -2213.3246 -2213.3246 -3382.2982 3382.2982 + 2210 0.0056262143 -2213.3249 -2213.3249 -3382.5301 3382.5301 + 2220 0.038561989 -2213.327 -2213.327 -3384.2685 3384.2685 + 2230 0.10392669 -2213.3325 -2213.3325 -3383.2459 3383.2459 + 2240 0.045069421 -2213.3358 -2213.3358 -3382.8919 3382.8919 + 2250 0.0087958211 -2213.3363 -2213.3363 -3382.8793 3382.8793 + 2260 0.00069316525 -2213.3369 -2213.3369 -3382.9609 3382.9609 + 2270 0.0012704912 -2213.3372 -2213.3372 -3383.5325 3383.5325 + 2280 0.00018447662 -2213.3372 -2213.3372 -3383.3884 3383.3884 + 2290 0.0009476207 -2213.3373 -2213.3373 -3383.4286 3383.4286 + 2300 0.0033213269 -2213.3373 -2213.3373 -3383.248 3383.248 + 2310 0.00026659643 -2213.3374 -2213.3374 -3383.412 3383.412 + 2320 3.246168e-05 -2213.3374 -2213.3374 -3383.4008 3383.4008 + 2329 0.00017090688 -2213.3374 -2213.3374 -3383.3934 3383.3934 +Loop time of 0.130171 on 1 procs for 129 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.32459851 -2213.33737684 -2213.33737825 + Force two-norm initial, final = 0.270476 0.00471248 + Force max component initial, final = 0.0260982 0.00041864 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 129 129 + +Pair time (%) = 0.114435 (87.9116) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00110102 (0.845825) +Outpt time (%) = 0.000831127 (0.63849) +Other time (%) = 0.0138035 (10.6041) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2329 0 -2213.3374 -2213.3374 -3383.3945 3383.3945 + 2330 1.4479341e-08 -2213.3374 -2213.3374 -3383.3945 3383.3945 +Loop time of 0.002285 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737825 -2213.33737825 -2213.33737825 + Force two-norm initial, final = 0.00471248 0.00471248 + Force max component initial, final = 0.00041864 0.00041864 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00202107 (88.4495) +Neigh time (%) = 0 (0) +Comm time (%) = 1.5974e-05 (0.699082) +Outpt time (%) = 0 (0) +Other time (%) = 0.000247955 (10.8514) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2250 0 -2213.3232 -2213.3232 -3386.1307 3386.1307 + 2260 0.014315687 -2213.324 -2213.324 -3385.6591 3385.6591 + 2270 0.072452573 -2213.3279 -2213.3279 -3382.4101 3382.4101 + 2280 0.096531741 -2213.3322 -2213.3322 -3386.641 3386.641 + 2290 0.087694645 -2213.3356 -2213.3356 -3382.4249 3382.4249 + 2300 0.014852204 -2213.3362 -2213.3362 -3383.0975 3383.0975 + 2310 0.0052387353 -2213.3365 -2213.3365 -3383.2482 3383.2482 + 2320 0.010182615 -2213.3369 -2213.3369 -3383.2259 3383.2259 + 2330 0.00012705652 -2213.3372 -2213.3372 -3383.4635 3383.4635 + 2340 0.00071023099 -2213.3372 -2213.3372 -3383.3459 3383.3459 + 2350 0.00032149007 -2213.3372 -2213.3372 -3383.1807 3383.1807 + 2360 4.2784636e-05 -2213.3373 -2213.3373 -3383.405 3383.405 + 2370 0.00037796845 -2213.3374 -2213.3374 -3383.4226 3383.4226 + 2380 0.0001355775 -2213.3374 -2213.3374 -3383.334 3383.334 + 2381 0.00024895216 -2213.3374 -2213.3374 -3383.3858 3383.3858 +Loop time of 0.133261 on 1 procs for 131 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.32316367 -2213.33738474 -2213.33738834 + Force two-norm initial, final = 0.435061 0.00351724 + Force max component initial, final = 0.0495842 0.000262112 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 131 131 + +Pair time (%) = 0.117797 (88.3957) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00109673 (0.822989) +Outpt time (%) = 0.000886917 (0.665548) +Other time (%) = 0.0134804 (10.1158) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2381 0 -2213.3374 -2213.3374 -3383.3875 3383.3875 + 2382 8.0658909e-09 -2213.3374 -2213.3374 -3383.3875 3383.3875 +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 = + -2213.33738834 -2213.33738834 -2213.33738834 + Force two-norm initial, final = 0.00351724 0.00351724 + Force max component initial, final = 0.000262112 0.000262112 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185609 (89.2366) +Neigh time (%) = 0 (0) +Comm time (%) = 1.69277e-05 (0.813847) +Outpt time (%) = 0 (0) +Other time (%) = 0.000206947 (9.94956) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2200 0 -2213.2622 -2213.2622 -3390.6318 3390.6318 + 2210 0.015953916 -2213.2631 -2213.2631 -3390.5775 3390.5775 + 2220 0.13321139 -2213.2702 -2213.2702 -3389.9763 3389.9763 + 2230 0.39211617 -2213.2916 -2213.2916 -3385.6388 3385.6388 + 2240 0.053659551 -2213.3264 -2213.3264 -3383.4774 3383.4774 + 2250 0.02712672 -2213.3286 -2213.3286 -3383.4865 3383.4865 + 2260 0.097540758 -2213.3342 -2213.3342 -3382.6944 3382.6944 + 2270 0.0012900165 -2213.3353 -2213.3353 -3383.4962 3383.4962 + 2280 0.009441237 -2213.3359 -2213.3359 -3383.4775 3383.4775 + 2290 0.0015542643 -2213.3366 -2213.3366 -3383.4589 3383.4589 + 2300 0.00020768622 -2213.3369 -2213.3369 -3383.5181 3383.5181 + 2310 0.00051487559 -2213.337 -2213.337 -3383.4127 3383.4127 + 2320 8.9971488e-05 -2213.337 -2213.337 -3383.4345 3383.4345 + 2330 0.00052580116 -2213.3371 -2213.3371 -3383.4252 3383.4252 + 2340 0.00010103232 -2213.3372 -2213.3372 -3383.5146 3383.5146 + 2342 0.00076391902 -2213.3372 -2213.3372 -3383.4316 3383.4316 +Loop time of 0.140209 on 1 procs for 142 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.2621997 -2213.33723319 -2213.33724675 + Force two-norm initial, final = 0.450866 0.00924409 + Force max component initial, final = 0.0607718 0.000624226 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 142 142 + +Pair time (%) = 0.126289 (90.0719) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00118184 (0.842914) +Outpt time (%) = 0.000960827 (0.685282) +Other time (%) = 0.0117774 (8.39989) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2342 0 -2213.3372 -2213.3372 -3383.4369 3383.4369 + 2350 9.6780866e-06 -2213.3372 -2213.3372 -3383.4343 3383.4343 + 2360 0.00010800832 -2213.3372 -2213.3372 -3383.4101 3383.4101 + 2370 0.00079815292 -2213.3372 -2213.3372 -3383.4233 3383.4233 + 2380 0.00069406875 -2213.3369 -2213.3369 -3383.5334 3383.5334 + 2390 0.00052400021 -2213.3369 -2213.3369 -3383.4618 3383.4618 + 2400 0.0047528095 -2213.3366 -2213.3366 -3383.48 3383.48 + 2410 0.0002406837 -2213.3365 -2213.3365 -3383.4932 3383.4932 + 2420 0.0043676332 -2213.3363 -2213.3363 -3383.4713 3383.4713 + 2430 0.059783707 -2213.3323 -2213.3323 -3383.4745 3383.4745 + 2440 0.042863373 -2213.331 -2213.331 -3383.63 3383.63 + 2450 0.20026891 -2213.3153 -2213.3153 -3381.4043 3381.4043 + 2460 0.027345076 -2213.3214 -2213.3214 -3384.4521 3384.4521 + 2470 0.14350009 -2213.3287 -2213.3287 -3382.4644 3382.4644 + 2480 0.016973519 -2213.3356 -2213.3356 -3383.4884 3383.4884 + 2490 0.0020385556 -2213.336 -2213.336 -3383.5655 3383.5655 + 2500 0.0064805254 -2213.3358 -2213.3358 -3383.4861 3383.4861 + 2510 0.00013370696 -2213.3355 -2213.3355 -3383.5532 3383.5532 + 2520 0.0039278802 -2213.3355 -2213.3355 -3383.5501 3383.5501 + 2530 0.022261343 -2213.3335 -2213.3335 -3383.6148 3383.6148 + 2540 0.0047728027 -2213.333 -2213.333 -3383.7666 3383.7666 + 2542 0.0068744955 -2213.3331 -2213.3331 -3383.7646 3383.7646 +Loop time of 0.196105 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2213.33724675 -2213.33306866 -2213.33306838 + Force two-norm initial, final = 0.014739 0.0770415 + Force max component initial, final = 0.00100728 0.00651434 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.176663 (90.0859) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00162578 (0.829034) +Outpt time (%) = 0.00143266 (0.730556) +Other time (%) = 0.0163836 (8.35453) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2250 0 -2213.3227 -2213.3227 -3386.3184 3386.3184 + 2260 0.017094457 -2213.3237 -2213.3237 -3386.0292 3386.0292 + 2270 0.089142586 -2213.3286 -2213.3286 -3383.9095 3383.9095 + 2280 0.087625923 -2213.3314 -2213.3314 -3385.2329 3385.2329 + 2290 0.11283861 -2213.335 -2213.335 -3382.1942 3382.1942 + 2300 0.014946392 -2213.3358 -2213.3358 -3383.0762 3383.0762 + 2310 0.0016022619 -2213.3364 -2213.3364 -3383.1777 3383.1777 + 2320 0.0029099746 -2213.3371 -2213.3371 -3383.3735 3383.3735 + 2330 0.00036655362 -2213.3371 -2213.3371 -3383.385 3383.385 + 2340 0.0010027922 -2213.3372 -2213.3372 -3383.4082 3383.4082 + 2350 0.0079753891 -2213.3372 -2213.3372 -3383.2324 3383.2324 + 2360 0.00082119339 -2213.3374 -2213.3374 -3383.3931 3383.3931 + 2370 5.6224968e-05 -2213.3374 -2213.3374 -3383.393 3383.393 + 2380 0.00018922205 -2213.3374 -2213.3374 -3383.3903 3383.3903 + 2390 0.00033430037 -2213.3374 -2213.3374 -3383.3663 3383.3663 + 2398 0.00014342882 -2213.3374 -2213.3374 -3383.3954 3383.3954 +Loop time of 0.143041 on 1 procs for 148 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.32272121 -2213.33738656 -2213.3373873 + Force two-norm initial, final = 0.474533 0.00215837 + Force max component initial, final = 0.0642964 0.000324592 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 148 148 + +Pair time (%) = 0.13023 (91.044) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00121212 (0.847393) +Outpt time (%) = 0.000930786 (0.650712) +Other time (%) = 0.0106678 (7.45786) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2398 0 -2213.3374 -2213.3374 -3383.3964 3383.3964 + 2399 3.037401e-09 -2213.3374 -2213.3374 -3383.3964 3383.3964 +Loop time of 0.00208616 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.3373873 -2213.3373873 -2213.3373873 + Force two-norm initial, final = 0.00215837 0.00215837 + Force max component initial, final = 0.000324592 0.000324592 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185394 (88.8686) +Neigh time (%) = 0 (0) +Comm time (%) = 1.50204e-05 (0.72) +Outpt time (%) = 0 (0) +Other time (%) = 0.000217199 (10.4114) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2300 0 -2213.3112 -2213.3112 -3388.7247 3388.7247 + 2310 0.013352856 -2213.3119 -2213.3119 -3388.3346 3388.3346 + 2320 0.097513749 -2213.3172 -2213.3172 -3385.5408 3385.5408 + 2330 0.17325116 -2213.3258 -2213.3258 -3386.0766 3386.0766 + 2340 0.086103203 -2213.3324 -2213.3324 -3384.0614 3384.0614 + 2350 0.024440072 -2213.3341 -2213.3341 -3384.6897 3384.6897 + 2360 0.000624337 -2213.3368 -2213.3368 -3384.6263 3384.6263 + 2370 0.0011088582 -2213.3371 -2213.3371 -3383.0259 3383.0259 + 2380 0.0029960442 -2213.3372 -2213.3372 -3382.9497 3382.9497 + 2390 1.6451912e-05 -2213.3372 -2213.3372 -3383.4551 3383.4551 + 2400 0.00032203674 -2213.3373 -2213.3373 -3383.226 3383.226 + 2410 0.0015358489 -2213.3373 -2213.3373 -3383.2877 3383.2877 + 2420 1.3253897e-05 -2213.3373 -2213.3373 -3383.3951 3383.3951 + 2430 0.00013308092 -2213.3374 -2213.3374 -3383.3817 3383.3817 + 2438 0.00051308931 -2213.3374 -2213.3374 -3383.3774 3383.3774 +Loop time of 0.133555 on 1 procs for 138 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.31115729 -2213.33737718 -2213.33738184 + Force two-norm initial, final = 0.414533 0.00349266 + Force max component initial, final = 0.0572001 0.000240964 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 138 138 + +Pair time (%) = 0.1221 (91.423) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0011425 (0.855455) +Outpt time (%) = 0.000879526 (0.65855) +Other time (%) = 0.00943303 (7.06303) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2438 0 -2213.3374 -2213.3374 -3383.381 3383.381 + 2439 7.9535617e-09 -2213.3374 -2213.3374 -3383.381 3383.381 +Loop time of 0.00205779 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738184 -2213.33738184 -2213.33738184 + Force two-norm initial, final = 0.00349266 0.00349266 + Force max component initial, final = 0.000240964 0.000240964 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00184989 (89.8969) +Neigh time (%) = 0 (0) +Comm time (%) = 1.4782e-05 (0.718341) +Outpt time (%) = 0 (0) +Other time (%) = 0.000193119 (9.38478) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2250 0 -2213.2972 -2213.2972 -3390.057 3390.057 + 2260 0.012140032 -2213.2979 -2213.2979 -3389.9634 3389.9634 + 2270 0.09514099 -2213.303 -2213.303 -3388.676 3388.676 + 2280 0.28856038 -2213.3185 -2213.3185 -3382.2095 3382.2095 + 2290 0.051264396 -2213.3331 -2213.3331 -3383.0886 3383.0886 + 2300 0.015528944 -2213.3338 -2213.3338 -3383.2233 3383.2233 + 2310 0.00056162092 -2213.3359 -2213.3359 -3383.3211 3383.3211 + 2320 0.0016055529 -2213.3363 -2213.3363 -3383.3755 3383.3755 + 2330 0.0080920904 -2213.3367 -2213.3367 -3383.3001 3383.3001 + 2340 0.0018843787 -2213.3368 -2213.3368 -3383.42 3383.42 + 2350 0.00072336922 -2213.337 -2213.337 -3383.3981 3383.3981 + 2360 0.00013144678 -2213.3372 -2213.3372 -3383.342 3383.342 + 2370 6.9584721e-05 -2213.3372 -2213.3372 -3383.3998 3383.3998 + 2380 0.00073747144 -2213.3372 -2213.3372 -3383.3849 3383.3849 + 2389 0.0022308561 -2213.3374 -2213.3374 -3383.3872 3383.3872 +Loop time of 0.133793 on 1 procs for 139 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29720275 -2213.33733872 -2213.33735458 + Force two-norm initial, final = 0.394746 0.0078449 + Force max component initial, final = 0.0477872 0.000555074 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 139 139 + +Pair time (%) = 0.122493 (91.5539) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00116658 (0.87193) +Outpt time (%) = 0.000859022 (0.642053) +Other time (%) = 0.00927472 (6.93214) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2389 0 -2213.3374 -2213.3374 -3383.4025 3383.4025 + 2390 4.0125747e-08 -2213.3374 -2213.3374 -3383.4025 3383.4025 +Loop time of 0.00219393 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33735458 -2213.33735458 -2213.33735458 + Force two-norm initial, final = 0.0078449 0.0078449 + Force max component initial, final = 0.000555074 0.000555074 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00198984 (90.6977) +Neigh time (%) = 0 (0) +Comm time (%) = 1.69277e-05 (0.771571) +Outpt time (%) = 0 (0) +Other time (%) = 0.000187159 (8.53075) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2300 0 -2213.3262 -2213.3262 -3388.5422 3388.5422 + 2310 0.010076138 -2213.3268 -2213.3268 -3388.0745 3388.0745 + 2320 0.052057368 -2213.3296 -2213.3296 -3384.4622 3384.4622 + 2330 0.079834811 -2213.3329 -2213.3329 -3385.3655 3385.3655 + 2340 0.12731886 -2213.3357 -2213.3357 -3383.439 3383.439 + 2350 8.9247437e-05 -2213.3366 -2213.3366 -3383.4956 3383.4956 + 2360 0.0034168914 -2213.3368 -2213.3368 -3382.731 3382.731 + 2370 0.012475921 -2213.3373 -2213.3373 -3383.2562 3383.2562 + 2380 0.00092646035 -2213.3373 -2213.3373 -3383.2539 3383.2539 + 2390 7.1396928e-07 -2213.3374 -2213.3374 -3383.4183 3383.4183 + 2400 6.8389531e-05 -2213.3374 -2213.3374 -3383.4796 3383.4796 + 2409 0.00020280657 -2213.3374 -2213.3374 -3383.4072 3383.4072 +Loop time of 0.105864 on 1 procs for 109 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.3261892 -2213.3373836 -2213.33738458 + Force two-norm initial, final = 0.36424 0.00307403 + Force max component initial, final = 0.0427802 0.000263084 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 109 109 + +Pair time (%) = 0.0963602 (91.0226) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000890732 (0.841392) +Outpt time (%) = 0.000663042 (0.626315) +Other time (%) = 0.00795007 (7.5097) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2409 0 -2213.3374 -2213.3374 -3383.4086 3383.4086 + 2410 6.1611765e-09 -2213.3374 -2213.3374 -3383.4086 3383.4086 +Loop time of 0.00221014 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738458 -2213.33738458 -2213.33738458 + Force two-norm initial, final = 0.00307403 0.00307403 + Force max component initial, final = 0.000263084 0.000263084 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00199008 (90.0431) +Neigh time (%) = 0 (0) +Comm time (%) = 1.71661e-05 (0.776699) +Outpt time (%) = 0 (0) +Other time (%) = 0.000202894 (9.18015) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2350 0 -2213.3217 -2213.3217 -3387.0495 3387.0495 + 2360 0.0082433664 -2213.3222 -2213.3222 -3386.9198 3386.9198 + 2370 0.054484809 -2213.3252 -2213.3252 -3385.7355 3385.7355 + 2380 0.10472742 -2213.33 -2213.33 -3383.4323 3383.4323 + 2390 0.034481822 -2213.3334 -2213.3334 -3380.9345 3380.9345 + 2400 0.015778007 -2213.3365 -2213.3365 -3383.1399 3383.1399 + 2410 0.0032576566 -2213.3367 -2213.3367 -3382.9273 3382.9273 + 2420 0.0088534732 -2213.337 -2213.337 -3383.4952 3383.4952 + 2430 2.6162297e-05 -2213.3373 -2213.3373 -3383.7701 3383.7701 + 2440 6.5443717e-06 -2213.3373 -2213.3373 -3383.3665 3383.3665 + 2450 0.00014787732 -2213.3373 -2213.3373 -3383.4088 3383.4088 + 2460 0.0007300908 -2213.3374 -2213.3374 -3383.3734 3383.3734 +Loop time of 0.107198 on 1 procs for 110 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.3217006 -2213.33735271 -2213.33735747 + Force two-norm initial, final = 0.326792 0.00602503 + Force max component initial, final = 0.0748927 0.000524997 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 110 110 + +Pair time (%) = 0.0977612 (91.1968) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00092411 (0.862059) +Outpt time (%) = 0.00066638 (0.621635) +Other time (%) = 0.00784636 (7.3195) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2460 0 -2213.3374 -2213.3374 -3383.3784 3383.3784 + 2461 2.3668304e-08 -2213.3374 -2213.3374 -3383.3784 3383.3784 +Loop time of 0.00205684 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 = 0.00602503 0.00602503 + Force max component initial, final = 0.000524997 0.000524997 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185108 (89.9965) +Neigh time (%) = 0 (0) +Comm time (%) = 1.71661e-05 (0.834589) +Outpt time (%) = 0 (0) +Other time (%) = 0.000188589 (9.16889) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2300 0 -2213.317 -2213.317 -3387.4415 3387.4415 + 2310 0.011707248 -2213.3177 -2213.3177 -3387.2899 3387.2899 + 2320 0.055840245 -2213.3207 -2213.3207 -3385.89 3385.89 + 2330 0.074583905 -2213.3243 -2213.3243 -3383.9377 3383.9377 + 2340 0.00026320544 -2213.3286 -2213.3286 -3384.823 3384.823 + 2350 0.027951687 -2213.3297 -2213.3297 -3384.3038 3384.3038 + 2360 0.12026711 -2213.3346 -2213.3346 -3383.1559 3383.1559 + 2370 0.017625009 -2213.3357 -2213.3357 -3383.6634 3383.6634 + 2380 0.0049249503 -2213.3362 -2213.3362 -3383.8498 3383.8498 + 2390 0.00084811223 -2213.337 -2213.337 -3383.5073 3383.5073 + 2400 0.00026221293 -2213.3371 -2213.3371 -3383.4172 3383.4172 + 2410 0.0018792465 -2213.3372 -2213.3372 -3383.4209 3383.4209 + 2420 7.8988476e-06 -2213.3373 -2213.3373 -3383.4491 3383.4491 + 2425 0.00020104765 -2213.3373 -2213.3373 -3383.386 3383.386 +Loop time of 0.120389 on 1 procs for 125 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.31698788 -2213.33732308 -2213.3373246 + Force two-norm initial, final = 0.394127 0.00996228 + Force max component initial, final = 0.0413107 0.000746793 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 125 125 + +Pair time (%) = 0.110167 (91.5092) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00103188 (0.857118) +Outpt time (%) = 0.00079751 (0.662444) +Other time (%) = 0.00839257 (6.97121) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2425 0 -2213.3373 -2213.3373 -3383.3874 3383.3874 + 2426 6.3407615e-08 -2213.3373 -2213.3373 -3383.3874 3383.3874 +Loop time of 0.00207186 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.3373246 -2213.3373246 -2213.3373246 + Force two-norm initial, final = 0.00986158 0.00986158 + Force max component initial, final = 0.000927887 0.000927887 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185108 (89.3441) +Neigh time (%) = 0 (0) +Comm time (%) = 1.57356e-05 (0.759494) +Outpt time (%) = 0 (0) +Other time (%) = 0.00020504 (9.89643) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2350 0 -2213.3187 -2213.3187 -3389.1399 3389.1399 + 2360 0.0092128323 -2213.3192 -2213.3192 -3388.8647 3388.8647 + 2370 0.062130073 -2213.3226 -2213.3226 -3386.3827 3386.3827 + 2380 0.15498301 -2213.3306 -2213.3306 -3383.8216 3383.8216 + 2390 0.043811441 -2213.3358 -2213.3358 -3382.4464 3382.4464 + 2400 0.0075929156 -2213.3362 -2213.3362 -3382.9261 3382.9261 + 2410 0.00056512159 -2213.3369 -2213.3369 -3383.4225 3383.4225 + 2420 0.0010533813 -2213.3371 -2213.3371 -3383.4267 3383.4267 + 2430 0.00016356395 -2213.3372 -2213.3372 -3383.4183 3383.4183 + 2440 0.00090449786 -2213.3372 -2213.3372 -3383.3805 3383.3805 + 2450 0.0036774493 -2213.3373 -2213.3373 -3383.3944 3383.3944 + 2460 0.00025243484 -2213.3374 -2213.3374 -3383.4074 3383.4074 + 2470 2.5185959e-05 -2213.3374 -2213.3374 -3383.4067 3383.4067 + 2478 9.9899669e-05 -2213.3374 -2213.3374 -3383.3995 3383.3995 +Loop time of 0.125274 on 1 procs for 128 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.31870587 -2213.33737417 -2213.33737529 + Force two-norm initial, final = 0.34598 0.00491573 + Force max component initial, final = 0.0441685 0.00045042 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 128 128 + +Pair time (%) = 0.113815 (90.8528) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00105596 (0.842916) +Outpt time (%) = 0.000806332 (0.643653) +Other time (%) = 0.00959682 (7.66066) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2478 0 -2213.3374 -2213.3374 -3383.4001 3383.4001 + 2479 1.5755257e-08 -2213.3374 -2213.3374 -3383.4001 3383.4001 +Loop time of 0.00215912 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737529 -2213.33737529 -2213.33737529 + Force two-norm initial, final = 0.00491573 0.00491573 + Force max component initial, final = 0.00045042 0.00045042 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185513 (85.9209) +Neigh time (%) = 0 (0) +Comm time (%) = 1.97887e-05 (0.916519) +Outpt time (%) = 0 (0) +Other time (%) = 0.000284195 (13.1625) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2400 0 -2213.3173 -2213.3173 -3388.0169 3388.0169 + 2410 0.0072406022 -2213.3177 -2213.3177 -3387.8878 3387.8878 + 2420 0.051191207 -2213.3205 -2213.3205 -3386.5552 3386.5552 + 2430 0.14038813 -2213.3279 -2213.3279 -3382.9692 3382.9692 + 2440 0.041357208 -2213.3351 -2213.3351 -3382.537 3382.537 + 2450 0.010649753 -2213.3356 -2213.3356 -3383.3684 3383.3684 + 2460 0.00041550717 -2213.3368 -2213.3368 -3383.8451 3383.8451 + 2470 0.0008240386 -2213.337 -2213.337 -3383.3075 3383.3075 + 2480 0.00015462364 -2213.3371 -2213.3371 -3383.4617 3383.4617 + 2490 0.0010700424 -2213.3371 -2213.3371 -3383.3386 3383.3386 + 2500 0.0046202337 -2213.3373 -2213.3373 -3383.5775 3383.5775 + 2510 0.0001531599 -2213.3374 -2213.3374 -3383.4073 3383.4073 + 2520 3.5972584e-05 -2213.3374 -2213.3374 -3383.4193 3383.4193 + 2530 0.00026958727 -2213.3374 -2213.3374 -3383.4116 3383.4116 + 2533 0.00036491305 -2213.3374 -2213.3374 -3383.4021 3383.4021 +Loop time of 0.134635 on 1 procs for 133 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.31729211 -2213.3373712 -2213.33737422 + Force two-norm initial, final = 0.305966 0.00449584 + Force max component initial, final = 0.0386334 0.000329579 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 133 133 + +Pair time (%) = 0.119325 (88.6285) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00111794 (0.830352) +Outpt time (%) = 0.000966549 (0.717903) +Other time (%) = 0.0132256 (9.82327) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2533 0 -2213.3374 -2213.3374 -3383.4046 3383.4046 + 2534 1.3178618e-08 -2213.3374 -2213.3374 -3383.4046 3383.4046 +Loop time of 0.00217414 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737422 -2213.33737422 -2213.33737422 + Force two-norm initial, final = 0.00449584 0.00449584 + Force max component initial, final = 0.000329579 0.000329579 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185418 (85.2835) +Neigh time (%) = 0 (0) +Comm time (%) = 1.50204e-05 (0.690865) +Outpt time (%) = 0 (0) +Other time (%) = 0.000304937 (14.0257) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2350 0 -2213.3226 -2213.3226 -3382.5774 3382.5774 + 2360 0.009719941 -2213.3231 -2213.3231 -3382.6715 3382.6715 + 2370 0.049165036 -2213.3258 -2213.3258 -3383.5297 3383.5297 + 2380 0.089273742 -2213.3301 -2213.3301 -3383.8323 3383.8323 + 2390 0.00017314701 -2213.3334 -2213.3334 -3384.0887 3384.0887 + 2400 0.011267229 -2213.334 -2213.334 -3383.8091 3383.8091 + 2410 0.0018907772 -2213.3349 -2213.3349 -3383.5199 3383.5199 + 2420 0.017941733 -2213.3357 -2213.3357 -3383.503 3383.503 + 2430 0.0024520005 -2213.3366 -2213.3366 -3383.5403 3383.5403 + 2440 0.00069798543 -2213.3369 -2213.3369 -3383.4287 3383.4287 + 2450 0.00037056161 -2213.337 -2213.337 -3383.4369 3383.4369 + 2460 0.0025396404 -2213.3371 -2213.3371 -3383.4289 3383.4289 + 2470 0.00020703017 -2213.3373 -2213.3373 -3383.3749 3383.3749 + 2480 0.00024077675 -2213.3373 -2213.3373 -3383.3868 3383.3868 + 2483 0.00043238753 -2213.3373 -2213.3373 -3383.3887 3383.3887 +Loop time of 0.131515 on 1 procs for 133 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.32257223 -2213.33733171 -2213.33733642 + Force two-norm initial, final = 0.358921 0.00980501 + Force max component initial, final = 0.0317388 0.000573209 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 133 133 + +Pair time (%) = 0.117259 (89.16) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00107956 (0.820864) +Outpt time (%) = 0.000862122 (0.655531) +Other time (%) = 0.0123146 (9.36361) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2483 0 -2213.3373 -2213.3373 -3383.3917 3383.3917 + 2484 5.0220089e-08 -2213.3373 -2213.3373 -3383.3917 3383.3917 +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 = + -2213.33733642 -2213.33733642 -2213.33733642 + Force two-norm initial, final = 0.00877636 0.00877636 + Force max component initial, final = 0.000656891 0.000656891 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185204 (87.3201) +Neigh time (%) = 0 (0) +Comm time (%) = 1.71661e-05 (0.809353) +Outpt time (%) = 0 (0) +Other time (%) = 0.00025177 (11.8705) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2400 0 -2213.3232 -2213.3232 -3385.5242 3385.5242 + 2410 0.0087268536 -2213.3237 -2213.3237 -3385.3463 3385.3463 + 2420 0.039002987 -2213.3259 -2213.3259 -3383.9946 3383.9946 + 2430 0.060841501 -2213.3289 -2213.3289 -3384.7024 3384.7024 + 2440 0.00023984027 -2213.3319 -2213.3319 -3384.3107 3384.3107 + 2450 0.013807839 -2213.3328 -2213.3328 -3383.4838 3383.4838 + 2460 0.061400982 -2213.3356 -2213.3356 -3383.0042 3383.0042 + 2470 0.0099482258 -2213.3361 -2213.3361 -3383.5108 3383.5108 + 2480 0.002558855 -2213.3363 -2213.3363 -3383.5424 3383.5424 + 2490 0.0016121837 -2213.3369 -2213.3369 -3383.5104 3383.5104 + 2500 0.00033549727 -2213.337 -2213.337 -3383.4246 3383.4246 + 2510 0.0030077883 -2213.3372 -2213.3372 -3383.3912 3383.3912 + 2520 8.9752472e-06 -2213.3373 -2213.3373 -3383.408 3383.408 + 2530 0.00013496535 -2213.3374 -2213.3374 -3383.3916 3383.3916 + 2531 0.00017974777 -2213.3374 -2213.3374 -3383.3948 3383.3948 +Loop time of 0.129196 on 1 procs for 131 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.3232189 -2213.33735676 -2213.33735918 + Force two-norm initial, final = 0.341134 0.00609395 + Force max component initial, final = 0.0310607 0.00043826 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 131 131 + +Pair time (%) = 0.115891 (89.7014) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00107956 (0.835599) +Outpt time (%) = 0.000867844 (0.671727) +Other time (%) = 0.011358 (8.79132) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2531 0 -2213.3374 -2213.3374 -3383.3961 3383.3961 + 2532 2.4212858e-08 -2213.3374 -2213.3374 -3383.3961 3383.3961 +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 = + -2213.33735918 -2213.33735918 -2213.33735918 + Force two-norm initial, final = 0.00609395 0.00609395 + Force max component initial, final = 0.00043826 0.00043826 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185204 (88.2727) +Neigh time (%) = 0 (0) +Comm time (%) = 1.66893e-05 (0.795455) +Outpt time (%) = 0 (0) +Other time (%) = 0.000229359 (10.9318) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2450 0 -2213.3302 -2213.3302 -3385.3074 3385.3074 + 2460 0.0072932101 -2213.3306 -2213.3306 -3384.9905 3384.9905 + 2470 0.032087284 -2213.3323 -2213.3323 -3382.6918 3382.6918 + 2480 0.040244962 -2213.334 -2213.334 -3385.822 3385.822 + 2490 0.00010218073 -2213.3356 -2213.3356 -3384.3006 3384.3006 + 2500 0.004758092 -2213.3359 -2213.3359 -3383.2826 3383.2826 + 2510 0.00099642161 -2213.3364 -2213.3364 -3383.5768 3383.5768 + 2520 0.0059626352 -2213.3367 -2213.3367 -3383.5974 3383.5974 + 2530 7.2702119e-06 -2213.337 -2213.337 -3383.5076 3383.5076 + 2540 0.00064272944 -2213.3371 -2213.3371 -3383.4108 3383.4108 + 2550 0.0035881258 -2213.3373 -2213.3373 -3383.2738 3383.2738 + 2560 3.6583195e-05 -2213.3374 -2213.3374 -3383.3932 3383.3932 + 2562 6.4095841e-05 -2213.3374 -2213.3374 -3383.4005 3383.4005 +Loop time of 0.111821 on 1 procs for 112 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.3301757 -2213.33735196 -2213.33735263 + Force two-norm initial, final = 0.311697 0.0065772 + Force max component initial, final = 0.0264199 0.000376307 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 112 112 + +Pair time (%) = 0.0996451 (89.1113) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000926256 (0.828339) +Outpt time (%) = 0.00074625 (0.667362) +Other time (%) = 0.0105033 (9.39296) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2562 0 -2213.3374 -2213.3374 -3383.4009 3383.4009 + 2563 2.820533e-08 -2213.3374 -2213.3374 -3383.4009 3383.4009 +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 = + -2213.33735263 -2213.33735263 -2213.33735263 + Force two-norm initial, final = 0.0065772 0.0065772 + Force max component initial, final = 0.000376307 0.000376307 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185013 (87.2302) +Neigh time (%) = 0 (0) +Comm time (%) = 1.50204e-05 (0.708183) +Outpt time (%) = 0 (0) +Other time (%) = 0.000255823 (12.0616) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2400 0 -2212.7714 -2212.7714 -3607.3435 3607.3435 + 2410 0.084262747 -2212.7764 -2212.7764 -3604.4568 3604.4568 + 2420 0.41220785 -2212.7984 -2212.7984 -3578.1653 3578.1653 + 2430 0.36017034 -2212.8079 -2212.8079 -3559.2908 3559.2908 + 2440 0.00056153301 -2212.8192 -2212.8192 -3545.7241 3545.7241 + 2450 0.033850551 -2212.8213 -2212.8213 -3543.7782 3543.7782 + 2460 0.0005692425 -2212.8246 -2212.8246 -3548.7282 3548.7282 + 2470 0.021320959 -2212.8257 -2212.8257 -3543.8305 3543.8305 + 2480 0.0048649649 -2212.826 -2212.826 -3544.5852 3544.5852 + 2490 0.0041972963 -2212.8267 -2212.8267 -3541.812 3541.812 + 2500 0.00077028452 -2212.8268 -2212.8268 -3541.9967 3541.9967 + 2510 0.0047904231 -2212.8271 -2212.8271 -3540.7084 3540.7084 + 2520 2.0346934e-05 -2212.8272 -2212.8272 -3539.9036 3539.9036 + 2523 6.7912935e-05 -2212.8272 -2212.8272 -3539.8793 3539.8793 +Loop time of 0.124336 on 1 procs for 123 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.77141387 -2212.82722717 -2212.82722809 + Force two-norm initial, final = 1.05449 0.00894312 + Force max component initial, final = 0.227909 0.000873921 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 123 123 + +Pair time (%) = 0.112151 (90.1997) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00103092 (0.829142) +Outpt time (%) = 0.000798702 (0.642374) +Other time (%) = 0.0103557 (8.32881) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2523 0 -2212.8272 -2212.8272 -3539.8798 3539.8798 + 2524 5.2404299e-08 -2212.8272 -2212.8272 -3539.8798 3539.8798 +Loop time of 0.00216508 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.82722809 -2212.82722809 -2212.82722809 + Force two-norm initial, final = 0.00896518 0.00896518 + Force max component initial, final = 0.000960566 0.000960566 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00192714 (89.01) +Neigh time (%) = 0 (0) +Comm time (%) = 1.54972e-05 (0.71578) +Outpt time (%) = 0 (0) +Other time (%) = 0.000222445 (10.2742) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2450 0 -2213.3114 -2213.3114 -3378.6899 3378.6899 + 2460 0.013544707 -2213.3122 -2213.3122 -3379.7206 3379.7206 + 2470 0.081953148 -2213.3165 -2213.3165 -3387.0417 3387.0417 + 2480 0.14023694 -2213.324 -2213.324 -3379.141 3379.141 + 2490 0.059226915 -2213.3321 -2213.3321 -3383.1609 3383.1609 + 2500 0.024797462 -2213.3328 -2213.3328 -3383.6664 3383.6664 + 2510 0.0057689507 -2213.3345 -2213.3345 -3383.6455 3383.6455 + 2520 0.0027943544 -2213.3349 -2213.3349 -3383.6552 3383.6552 + 2530 0.018298919 -2213.3357 -2213.3357 -3383.4479 3383.4479 + 2540 0.0049613095 -2213.337 -2213.337 -3383.5463 3383.5463 + 2550 0.0011013914 -2213.337 -2213.337 -3383.5818 3383.5818 + 2560 0.0038269052 -2213.3372 -2213.3372 -3383.2925 3383.2925 + 2570 8.5334393e-05 -2213.3373 -2213.3373 -3383.2879 3383.2879 + 2580 1.5896643e-05 -2213.3373 -2213.3373 -3383.4424 3383.4424 + 2590 0.00018812523 -2213.3373 -2213.3373 -3383.369 3383.369 + 2600 0.0010159958 -2213.3373 -2213.3373 -3383.3259 3383.3259 + 2610 1.9002247e-05 -2213.3374 -2213.3374 -3383.359 3383.359 + 2612 4.3788214e-05 -2213.3374 -2213.3374 -3383.3794 3383.3794 +Loop time of 0.161646 on 1 procs for 162 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.31138736 -2213.33737611 -2213.33737671 + Force two-norm initial, final = 0.421133 0.00648118 + Force max component initial, final = 0.0387149 0.00049571 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 162 162 + +Pair time (%) = 0.14439 (89.3249) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00133681 (0.827001) +Outpt time (%) = 0.00108886 (0.673607) +Other time (%) = 0.0148301 (9.17444) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2612 0 -2213.3374 -2213.3374 -3383.3797 3383.3797 + 2613 2.7387774e-08 -2213.3374 -2213.3374 -3383.3797 3383.3797 +Loop time of 0.00220108 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737671 -2213.33737671 -2213.33737671 + Force two-norm initial, final = 0.00648118 0.00648118 + Force max component initial, final = 0.00049571 0.00049571 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00188112 (85.4636) +Neigh time (%) = 0 (0) +Comm time (%) = 1.4782e-05 (0.671577) +Outpt time (%) = 0 (0) +Other time (%) = 0.000305176 (13.8648) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2500 0 -2213.3254 -2213.3254 -3382.3816 3382.3816 + 2510 0.0080409187 -2213.3259 -2213.3259 -3382.6255 3382.6255 + 2520 0.056163255 -2213.3289 -2213.3289 -3384.2621 3384.2621 + 2530 0.078740185 -2213.3328 -2213.3328 -3381.129 3381.129 + 2540 0.044006579 -2213.3358 -2213.3358 -3383.8954 3383.8954 + 2550 0.010693768 -2213.3362 -2213.3362 -3383.5384 3383.5384 + 2560 0.0058184453 -2213.3368 -2213.3368 -3383.4288 3383.4288 + 2570 0.00037581193 -2213.337 -2213.337 -3383.4169 3383.4169 + 2580 0.0030932155 -2213.3371 -2213.3371 -3383.5076 3383.5076 + 2590 0.00023431087 -2213.3373 -2213.3373 -3383.3482 3383.3482 + 2600 0.00011903232 -2213.3374 -2213.3374 -3383.386 3383.386 + 2610 0.00049033108 -2213.3374 -2213.3374 -3383.4099 3383.4099 + 2613 2.0889317e-05 -2213.3374 -2213.3374 -3383.4118 3383.4118 +Loop time of 0.112168 on 1 procs for 113 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.32539595 -2213.33737463 -2213.33737515 + Force two-norm initial, final = 0.322769 0.0064337 + Force max component initial, final = 0.0460983 0.000547067 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 113 113 + +Pair time (%) = 0.0998275 (88.9982) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000920057 (0.820249) +Outpt time (%) = 0.000734806 (0.655094) +Other time (%) = 0.0106857 (9.52649) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2613 0 -2213.3374 -2213.3374 -3383.412 3383.412 + 2614 2.6987999e-08 -2213.3374 -2213.3374 -3383.412 3383.412 +Loop time of 0.00211811 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737515 -2213.33737515 -2213.33737515 + Force two-norm initial, final = 0.0064337 0.0064337 + Force max component initial, final = 0.000547067 0.000547067 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185227 (87.4493) +Neigh time (%) = 0 (0) +Comm time (%) = 1.57356e-05 (0.742909) +Outpt time (%) = 0 (0) +Other time (%) = 0.000250101 (11.8077) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2550 0 -2213.3069 -2213.3069 -3386.2021 3386.2021 + 2560 0.0097273875 -2213.3074 -2213.3074 -3386.2054 3386.2054 + 2570 0.071362213 -2213.3113 -2213.3113 -3386.0836 3386.0836 + 2580 0.15578709 -2213.3201 -2213.3201 -3383.8496 3383.8496 + 2590 0.066694098 -2213.3306 -2213.3306 -3382.9525 3382.9525 + 2600 0.033824544 -2213.3321 -2213.3321 -3383.7134 3383.7134 + 2610 0.0024164234 -2213.3355 -2213.3355 -3384.3327 3384.3327 + 2620 0.0049394094 -2213.3366 -2213.3366 -3383.4753 3383.4753 + 2630 0.00079077426 -2213.3367 -2213.3367 -3383.665 3383.665 + 2640 0.0035651792 -2213.3369 -2213.3369 -3383.4246 3383.4246 + 2650 0.0013018622 -2213.3372 -2213.3372 -3383.3198 3383.3198 + 2660 0.00029799816 -2213.3372 -2213.3372 -3383.4162 3383.4162 + 2670 0.0010259437 -2213.3373 -2213.3373 -3383.4564 3383.4564 + 2680 1.2180608e-05 -2213.3373 -2213.3373 -3383.4266 3383.4266 + 2690 0.00015983225 -2213.3373 -2213.3373 -3383.3777 3383.3777 + 2700 1.2046214e-05 -2213.3374 -2213.3374 -3383.3908 3383.3908 + 2702 3.9564443e-05 -2213.3374 -2213.3374 -3383.3956 3383.3956 +Loop time of 0.150417 on 1 procs for 152 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.30686785 -2213.33736114 -2213.33736181 + Force two-norm initial, final = 0.354406 0.00583972 + Force max component initial, final = 0.0722103 0.000416236 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 152 152 + +Pair time (%) = 0.134596 (89.4818) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00127363 (0.846734) +Outpt time (%) = 0.0010016 (0.665879) +Other time (%) = 0.013546 (9.00562) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2702 0 -2213.3374 -2213.3374 -3383.3959 3383.3959 + 2703 2.2234748e-08 -2213.3374 -2213.3374 -3383.3959 3383.3959 +Loop time of 0.002105 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33736181 -2213.33736181 -2213.33736181 + Force two-norm initial, final = 0.00583972 0.00583972 + Force max component initial, final = 0.000416236 0.000416236 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185108 (87.9375) +Neigh time (%) = 0 (0) +Comm time (%) = 1.71661e-05 (0.815494) +Outpt time (%) = 0 (0) +Other time (%) = 0.00023675 (11.247) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2600 0 -2213.3201 -2213.3201 -3380.6613 3380.6613 + 2610 0.015072852 -2213.321 -2213.321 -3381.2867 3381.2867 + 2620 0.091672351 -2213.3259 -2213.3259 -3385.5434 3385.5434 + 2630 0.09906693 -2213.3303 -2213.3303 -3378.2827 3378.2827 + 2640 0.00020661816 -2213.3339 -2213.3339 -3381.8751 3381.8751 + 2650 0.011246228 -2213.3346 -2213.3346 -3384.2875 3384.2875 + 2660 0.0022145471 -2213.3355 -2213.3355 -3383.1855 3383.1855 + 2670 0.011875188 -2213.3361 -2213.3361 -3383.1323 3383.1323 + 2680 1.3895116e-05 -2213.3367 -2213.3367 -3383.4389 3383.4389 + 2690 0.0012620338 -2213.3368 -2213.3368 -3383.4206 3383.4206 + 2700 0.0064606637 -2213.3372 -2213.3372 -3383.3373 3383.3373 + 2710 5.4232876e-05 -2213.3373 -2213.3373 -3383.4019 3383.4019 + 2720 0.00039567207 -2213.3373 -2213.3373 -3383.4073 3383.4073 + 2728 6.2409572e-05 -2213.3374 -2213.3374 -3383.4018 3383.4018 +Loop time of 0.127284 on 1 procs for 128 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.32012973 -2213.33736163 -2213.3373625 + Force two-norm initial, final = 0.444047 0.00568363 + Force max component initial, final = 0.075512 0.000364974 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 128 128 + +Pair time (%) = 0.113297 (89.0115) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00106573 (0.837287) +Outpt time (%) = 0.000792742 (0.622814) +Other time (%) = 0.0121281 (9.5284) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2728 0 -2213.3374 -2213.3374 -3383.4022 3383.4022 + 2729 2.1062009e-08 -2213.3374 -2213.3374 -3383.4022 3383.4022 +Loop time of 0.00212002 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.3373625 -2213.3373625 -2213.3373625 + Force two-norm initial, final = 0.00568363 0.00568363 + Force max component initial, final = 0.000364974 0.000364974 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185204 (87.3594) +Neigh time (%) = 0 (0) +Comm time (%) = 1.5974e-05 (0.753486) +Outpt time (%) = 0 (0) +Other time (%) = 0.000252008 (11.8871) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2500 0 -2213.2701 -2213.2701 -3383.592 3383.592 + 2510 0.02038842 -2213.2713 -2213.2713 -3384.4778 3384.4778 + 2520 0.12787601 -2213.278 -2213.278 -3390.4847 3390.4847 + 2530 0.37276031 -2213.2982 -2213.2982 -3381.4506 3381.4506 + 2540 0.13656009 -2213.3275 -2213.3275 -3383.3667 3383.3667 + 2550 0.00011934292 -2213.3287 -2213.3287 -3383.6225 3383.6225 + 2560 0.018289732 -2213.3294 -2213.3294 -3383.9235 3383.9235 + 2570 0.10652052 -2213.3331 -2213.3331 -3382.1599 3382.1599 + 2580 3.5946812e-05 -2213.336 -2213.336 -3383.1656 3383.1656 + 2590 0.004784334 -2213.3363 -2213.3363 -3383.2481 3383.2481 + 2600 0.00020909653 -2213.3371 -2213.3371 -3383.5401 3383.5401 + 2610 0.00031569118 -2213.3372 -2213.3372 -3383.4389 3383.4389 + 2620 0.0018462591 -2213.3373 -2213.3373 -3383.3656 3383.3656 + 2630 5.8091847e-06 -2213.3373 -2213.3373 -3383.405 3383.405 + 2640 0.00020601683 -2213.3373 -2213.3373 -3383.3884 3383.3884 + 2643 0.00036386144 -2213.3373 -2213.3373 -3383.3965 3383.3965 +Loop time of 0.141368 on 1 procs for 143 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.27005608 -2213.33733829 -2213.33734215 + Force two-norm initial, final = 0.516432 0.0089224 + Force max component initial, final = 0.0654487 0.000737682 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 143 143 + +Pair time (%) = 0.126112 (89.2084) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00116992 (0.827571) +Outpt time (%) = 0.000937462 (0.663136) +Other time (%) = 0.0131485 (9.30094) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2643 0 -2213.3373 -2213.3373 -3383.399 3383.399 + 2644 5.1905402e-08 -2213.3373 -2213.3373 -3383.399 3383.399 +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 = + -2213.33734215 -2213.33734215 -2213.33734215 + Force two-norm initial, final = 0.0089224 0.0089224 + Force max component initial, final = 0.000737682 0.000737682 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185108 (87.6892) +Neigh time (%) = 0 (0) +Comm time (%) = 1.62125e-05 (0.768014) +Outpt time (%) = 0 (0) +Other time (%) = 0.000243664 (11.5428) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2550 0 -2213.2772 -2213.2772 -3385.0665 3385.0665 + 2560 0.012505073 -2213.2779 -2213.2779 -3385.8731 3385.8731 + 2570 0.047073085 -2213.281 -2213.281 -3391.3455 3391.3455 + 2580 0.27048496 -2213.2937 -2213.2937 -3382.0993 3382.0993 + 2590 0.057443593 -2213.3263 -2213.3263 -3384.1613 3384.1613 + 2600 8.9541594e-05 -2213.3276 -2213.3276 -3383.3851 3383.3851 + 2610 0.012060539 -2213.3283 -2213.3283 -3383.9625 3383.9625 + 2620 0.072945843 -2213.3325 -2213.3325 -3382.7943 3382.7943 + 2630 2.3096057e-05 -2213.3365 -2213.3365 -3383.5693 3383.5693 + 2640 0.0025232363 -2213.3366 -2213.3366 -3383.5259 3383.5259 + 2650 0.010777014 -2213.3373 -2213.3373 -3383.2434 3383.2434 + 2660 0.0018682228 -2213.3373 -2213.3373 -3383.3558 3383.3558 + 2666 9.7869436e-06 -2213.3373 -2213.3373 -3383.366 3383.366 +Loop time of 0.115468 on 1 procs for 116 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.27716603 -2213.33734653 -2213.33734673 + Force two-norm initial, final = 0.408845 0.00924446 + Force max component initial, final = 0.0489707 0.000927521 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 116 116 + +Pair time (%) = 0.102834 (89.0588) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000957251 (0.829018) +Outpt time (%) = 0.000741243 (0.641947) +Other time (%) = 0.0109351 (9.47021) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2666 0 -2213.3373 -2213.3373 -3383.3661 3383.3661 + 2667 5.9360719e-08 -2213.3373 -2213.3373 -3383.3661 3383.3661 +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 = + -2213.33734673 -2213.33734673 -2213.33734673 + Force two-norm initial, final = 0.00954169 0.00954169 + Force max component initial, final = 0.000841911 0.000841911 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185823 (87.4061) +Neigh time (%) = 0 (0) +Comm time (%) = 1.57356e-05 (0.740159) +Outpt time (%) = 0 (0) +Other time (%) = 0.000252008 (11.8538) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2600 0 -2213.2775 -2213.2775 -3385.1912 3385.1912 + 2610 0.014520401 -2213.2783 -2213.2783 -3385.955 3385.955 + 2620 0.052237405 -2213.2817 -2213.2817 -3391.1052 3391.1052 + 2630 0.26861925 -2213.2944 -2213.2944 -3382.3152 3382.3152 + 2640 0.054814095 -2213.3263 -2213.3263 -3383.7034 3383.7034 + 2650 0.025492199 -2213.3278 -2213.3278 -3383.7105 3383.7105 + 2660 0.11530092 -2213.3348 -2213.3348 -3382.2734 3382.2734 + 2670 0.011667709 -2213.3366 -2213.3366 -3383.165 3383.165 + 2680 0.00029433164 -2213.3369 -2213.3369 -3383.496 3383.496 + 2690 0.0026229341 -2213.337 -2213.337 -3383.5158 3383.5158 + 2700 0.00018423721 -2213.3373 -2213.3373 -3383.314 3383.314 + 2709 0.00029776794 -2213.3374 -2213.3374 -3383.3414 3383.3414 +Loop time of 0.109117 on 1 procs for 109 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.2774697 -2213.33735143 -2213.33735364 + Force two-norm initial, final = 0.440986 0.00882786 + Force max component initial, final = 0.0471765 0.00143113 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 109 109 + +Pair time (%) = 0.0972703 (89.1431) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000920057 (0.843184) +Outpt time (%) = 0.000689745 (0.632115) +Other time (%) = 0.010237 (9.38165) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2709 0 -2213.3374 -2213.3374 -3383.3435 3383.3435 + 2710 5.8062864e-08 -2213.3374 -2213.3374 -3383.3435 3383.3435 +Loop time of 0.00225401 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33735364 -2213.33735364 -2213.33735364 + Force two-norm initial, final = 0.0094368 0.0094368 + Force max component initial, final = 0.00112659 0.00112659 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00198698 (88.1532) +Neigh time (%) = 0 (0) +Comm time (%) = 1.69277e-05 (0.751005) +Outpt time (%) = 0 (0) +Other time (%) = 0.000250101 (11.0958) + +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 = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2550 0 -2213.2849 -2213.2849 -3387.6879 3387.6879 + 2560 0.013359465 -2213.2857 -2213.2857 -3387.7302 3387.7302 + 2570 0.092378209 -2213.2908 -2213.2908 -3387.8654 3387.8654 + 2580 0.19205631 -2213.3023 -2213.3023 -3386.0867 3386.0867 + 2590 0.173309 -2213.3225 -2213.3225 -3381.4387 3381.4387 + 2600 0.060931481 -2213.3263 -2213.3263 -3382.6512 3382.6512 + 2610 0.011784992 -2213.3318 -2213.3318 -3383.9489 3383.9489 + 2620 0.00048908426 -2213.3341 -2213.3341 -3383.9764 3383.9764 + 2630 0.00093469352 -2213.3347 -2213.3347 -3383.2537 3383.2537 + 2640 0.0094736239 -2213.3352 -2213.3352 -3383.6769 3383.6769 + 2650 0.00068182604 -2213.3366 -2213.3366 -3383.682 3383.682 + 2660 0.000548719 -2213.3367 -2213.3367 -3383.4471 3383.4471 + 2670 0.0049203748 -2213.337 -2213.337 -3383.3405 3383.3405 + 2680 0.0023302514 -2213.3373 -2213.3373 -3383.347 3383.347 + 2687 0.00063131131 -2213.3374 -2213.3374 -3383.406 3383.406 +Loop time of 0.135641 on 1 procs for 137 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.2849412 -2213.33734802 -2213.3373513 + Force two-norm initial, final = 0.416033 0.00690679 + Force max component initial, final = 0.0620216 0.000565708 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 137 137 + +Pair time (%) = 0.120893 (89.1269) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00113225 (0.83474) +Outpt time (%) = 0.000872374 (0.643148) +Other time (%) = 0.0127437 (9.39517) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2687 0 -2213.3374 -2213.3374 -3383.4103 3383.4103 + 2688 3.7285989e-08 -2213.3374 -2213.3374 -3383.4103 3383.4103 +Loop time of 0.00211406 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.3373513 -2213.3373513 -2213.3373513 + Force two-norm initial, final = 0.0075622 0.0075622 + Force max component initial, final = 0.000532548 0.000532548 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185394 (87.696) +Neigh time (%) = 0 (0) +Comm time (%) = 1.62125e-05 (0.766888) +Outpt time (%) = 0 (0) +Other time (%) = 0.000243902 (11.5372) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2600 0 -2213.2798 -2213.2798 -3385.8668 3385.8668 + 2610 0.015260959 -2213.2807 -2213.2807 -3386.0518 3386.0518 + 2620 0.10709369 -2213.2865 -2213.2865 -3387.4671 3387.4671 + 2630 0.26301728 -2213.3006 -2213.3006 -3385.6728 3385.6728 + 2640 0.16557406 -2213.3287 -2213.3287 -3382.0461 3382.0461 + 2650 0.00018194523 -2213.3299 -2213.3299 -3383.5457 3383.5457 + 2660 0.018276724 -2213.3308 -2213.3308 -3384.3018 3384.3018 + 2670 0.070075393 -2213.3345 -2213.3345 -3382.829 3382.829 + 2680 0.00070513157 -2213.3358 -2213.3358 -3383.2533 3383.2533 + 2690 0.0059148731 -2213.3362 -2213.3362 -3383.7873 3383.7873 + 2700 0.0017041906 -2213.3365 -2213.3365 -3383.5682 3383.5682 + 2710 0.009646999 -2213.337 -2213.337 -3383.2742 3383.2742 + 2720 0.00010038225 -2213.3371 -2213.3371 -3383.3881 3383.3881 + 2730 0.0010545284 -2213.3372 -2213.3372 -3383.4451 3383.4451 + 2740 0.00015271631 -2213.3373 -2213.3373 -3383.4139 3383.4139 + 2750 9.5814116e-05 -2213.3373 -2213.3373 -3383.4099 3383.4099 + 2755 0.00027386592 -2213.3373 -2213.3373 -3383.409 3383.409 +Loop time of 0.154319 on 1 procs for 155 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.27981597 -2213.33731748 -2213.33732103 + Force two-norm initial, final = 0.444171 0.00944786 + Force max component initial, final = 0.0705218 0.000710178 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 155 155 + +Pair time (%) = 0.137495 (89.0978) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00127578 (0.826714) +Outpt time (%) = 0.000996351 (0.645644) +Other time (%) = 0.0145521 (9.42989) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2755 0 -2213.3373 -2213.3373 -3383.4109 3383.4109 + 2756 6.4270328e-08 -2213.3373 -2213.3373 -3383.4109 3383.4109 +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 = + -2213.33732103 -2213.33732103 -2213.33732103 + Force two-norm initial, final = 0.00992844 0.00992844 + Force max component initial, final = 0.00076555 0.00076555 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.0018549 (87.4059) +Neigh time (%) = 0 (0) +Comm time (%) = 1.5974e-05 (0.752724) +Outpt time (%) = 0 (0) +Other time (%) = 0.000251293 (11.8414) + +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 = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2650 0 -2213.2637 -2213.2637 -3388.6008 3388.6008 + 2660 0.02049497 -2213.2649 -2213.2649 -3388.4763 3388.4763 + 2670 0.16733842 -2213.2739 -2213.2739 -3387.4998 3387.4998 + 2680 0.44681175 -2213.2977 -2213.2977 -3386.6092 3386.6092 + 2690 0.087478983 -2213.3293 -2213.3293 -3382.0427 3382.0427 + 2700 0.034564823 -2213.3305 -2213.3305 -3382.7094 3382.7094 + 2710 0.0092188786 -2213.3322 -2213.3322 -3383.911 3383.911 + 2720 0.046493406 -2213.334 -2213.334 -3383.4016 3383.4016 + 2730 0.0006258936 -2213.3346 -2213.3346 -3382.9745 3382.9745 + 2740 0.0077929486 -2213.335 -2213.335 -3383.5181 3383.5181 + 2750 0.00025480116 -2213.3364 -2213.3364 -3383.7101 3383.7101 + 2760 0.00045699364 -2213.3365 -2213.3365 -3383.3739 3383.3739 + 2770 0.0042751329 -2213.3368 -2213.3368 -3383.3391 3383.3391 + 2780 0.0019544666 -2213.3373 -2213.3373 -3383.2179 3383.2179 + 2788 0.00099341827 -2213.3373 -2213.3373 -3383.4277 3383.4277 +Loop time of 0.136842 on 1 procs for 138 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.26367782 -2213.33733676 -2213.3373418 + Force two-norm initial, final = 0.511854 0.00922539 + Force max component initial, final = 0.0724105 0.000726471 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 138 138 + +Pair time (%) = 0.122147 (89.261) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0011375 (0.831247) +Outpt time (%) = 0.000866175 (0.632974) +Other time (%) = 0.0126917 (9.27474) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2788 0 -2213.3373 -2213.3373 -3383.4345 3383.4345 + 2789 5.549048e-08 -2213.3373 -2213.3373 -3383.4345 3383.4345 +Loop time of 0.00211191 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.3373418 -2213.3373418 -2213.3373418 + Force two-norm initial, final = 0.00922539 0.00922539 + Force max component initial, final = 0.000726471 0.000726471 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185108 (87.6496) +Neigh time (%) = 0 (0) +Comm time (%) = 1.71661e-05 (0.812825) +Outpt time (%) = 0 (0) +Other time (%) = 0.000243664 (11.5376) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2600 0 -2213.3177 -2213.3177 -3386.0007 3386.0007 + 2610 0.010861643 -2213.3184 -2213.3184 -3385.9739 3385.9739 + 2620 0.071079545 -2213.3222 -2213.3222 -3385.4352 3385.4352 + 2630 0.14436819 -2213.3292 -2213.3292 -3382.6801 3382.6801 + 2640 0.026209174 -2213.3332 -2213.3332 -3382.9823 3382.9823 + 2650 0.010385035 -2213.3338 -2213.3338 -3384.0188 3384.0188 + 2660 0.04320305 -2213.3359 -2213.3359 -3382.9519 3382.9519 + 2670 0.001137608 -2213.3363 -2213.3363 -3383.3425 3383.3425 + 2680 0.00022212015 -2213.3364 -2213.3364 -3383.5703 3383.5703 + 2690 0.0022511364 -2213.3366 -2213.3366 -3383.43 3383.43 + 2700 0.0095686964 -2213.3371 -2213.3371 -3383.2172 3383.2172 + 2710 0.0002252457 -2213.3373 -2213.3373 -3383.3875 3383.3875 + 2720 3.3267174e-05 -2213.3373 -2213.3373 -3383.402 3383.402 + 2730 0.00029799373 -2213.3373 -2213.3373 -3383.3953 3383.3953 +Loop time of 0.130639 on 1 procs for 130 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.3177199 -2213.33732547 -2213.33732895 + Force two-norm initial, final = 0.375719 0.00885734 + Force max component initial, final = 0.0342533 0.000773689 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 130 130 + +Pair time (%) = 0.116502 (89.1789) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00109959 (0.8417) +Outpt time (%) = 0.000802994 (0.614667) +Other time (%) = 0.012234 (9.36473) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2730 0 -2213.3373 -2213.3373 -3383.3973 3383.3973 + 2731 5.115118e-08 -2213.3373 -2213.3373 -3383.3973 3383.3973 +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 = + -2213.33732895 -2213.33732895 -2213.33732895 + Force two-norm initial, final = 0.00885734 0.00885734 + Force max component initial, final = 0.000773689 0.000773689 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00188303 (87.9902) +Neigh time (%) = 0 (0) +Comm time (%) = 1.66893e-05 (0.779857) +Outpt time (%) = 0 (0) +Other time (%) = 0.000240326 (11.2299) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2650 0 -2213.3077 -2213.3077 -3387.5487 3387.5487 + 2660 0.0087759369 -2213.3082 -2213.3082 -3387.4011 3387.4011 + 2670 0.064221453 -2213.3118 -2213.3118 -3386.1475 3386.1475 + 2680 0.19670666 -2213.3225 -2213.3225 -3384.2595 3384.2595 + 2690 0.070583512 -2213.3318 -2213.3318 -3382.4725 3382.4725 + 2700 0.00010871007 -2213.3329 -2213.3329 -3383.8538 3383.8538 + 2710 0.012591071 -2213.3334 -2213.3334 -3383.2923 3383.2923 + 2720 0.061939538 -2213.3358 -2213.3358 -3383.342 3383.342 + 2730 0.00015969846 -2213.3367 -2213.3367 -3383.5474 3383.5474 + 2740 0.0027317599 -2213.3369 -2213.3369 -3383.3691 3383.3691 + 2750 0.0067589297 -2213.3372 -2213.3372 -3383.244 3383.244 + 2760 0.00052156744 -2213.3372 -2213.3372 -3383.391 3383.391 + 2770 0.00018808926 -2213.3373 -2213.3373 -3383.4285 3383.4285 + 2780 0.0011959567 -2213.3373 -2213.3373 -3383.3897 3383.3897 + 2789 6.7544088e-05 -2213.3374 -2213.3374 -3383.3769 3383.3769 +Loop time of 0.139724 on 1 procs for 139 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.30772745 -2213.33736705 -2213.33736816 + Force two-norm initial, final = 0.336764 0.00826101 + Force max component initial, final = 0.0474719 0.000693722 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 139 139 + +Pair time (%) = 0.124283 (88.9491) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00116706 (0.83526) +Outpt time (%) = 0.000936031 (0.669914) +Other time (%) = 0.0133376 (9.54568) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2789 0 -2213.3374 -2213.3374 -3383.3774 3383.3774 + 2790 4.4495394e-08 -2213.3374 -2213.3374 -3383.3774 3383.3774 +Loop time of 0.00236702 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33736816 -2213.33736816 -2213.33736816 + Force two-norm initial, final = 0.00826101 0.00826101 + Force max component initial, final = 0.000693722 0.000693722 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00205302 (86.7345) +Neigh time (%) = 0 (0) +Comm time (%) = 1.69277e-05 (0.715149) +Outpt time (%) = 0 (0) +Other time (%) = 0.00029707 (12.5504) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2700 0 -2213.3206 -2213.3206 -3386.1459 3386.1459 + 2710 0.0076675566 -2213.321 -2213.321 -3386.0078 3386.0078 + 2720 0.058570814 -2213.3242 -2213.3242 -3384.7801 3384.7801 + 2730 0.15469911 -2213.332 -2213.332 -3382.6995 3382.6995 + 2740 0.018323858 -2213.3344 -2213.3344 -3383.7144 3383.7144 + 2750 0.0020779771 -2213.3356 -2213.3356 -3384.7073 3384.7073 + 2760 0.0052108944 -2213.3366 -2213.3366 -3383.2462 3383.2462 + 2770 0.00069614794 -2213.3367 -2213.3367 -3383.6152 3383.6152 + 2780 0.0041654629 -2213.3369 -2213.3369 -3383.4372 3383.4372 + 2790 0.00060913104 -2213.3372 -2213.3372 -3384.2025 3384.2025 + 2800 0.0010246991 -2213.3373 -2213.3373 -3383.4843 3383.4843 + 2810 0.00013595707 -2213.3373 -2213.3373 -3383.4038 3383.4038 + 2820 0.00045392152 -2213.3374 -2213.3374 -3383.4715 3383.4715 + 2822 0.00056112883 -2213.3374 -2213.3374 -3383.4328 3383.4328 +Loop time of 0.124903 on 1 procs for 122 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.32058956 -2213.3373661 -2213.33737073 + Force two-norm initial, final = 0.314004 0.00586181 + Force max component initial, final = 0.0414024 0.000448675 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 122 122 + +Pair time (%) = 0.10973 (87.8524) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00102115 (0.817552) +Outpt time (%) = 0.000826359 (0.661601) +Other time (%) = 0.0133252 (10.6685) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2822 0 -2213.3374 -2213.3374 -3383.4367 3383.4367 + 2823 2.2403307e-08 -2213.3374 -2213.3374 -3383.4367 3383.4367 +Loop time of 0.00220704 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737073 -2213.33737073 -2213.33737073 + Force two-norm initial, final = 0.00586181 0.00586181 + Force max component initial, final = 0.000448675 0.000448675 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.0018878 (85.5353) +Neigh time (%) = 0 (0) +Comm time (%) = 1.81198e-05 (0.821) +Outpt time (%) = 0 (0) +Other time (%) = 0.000301123 (13.6437) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2650 0 -2213.308 -2213.308 -3385.8675 3385.8675 + 2660 0.0078143701 -2213.3085 -2213.3085 -3385.9073 3385.9073 + 2670 0.049866565 -2213.3112 -2213.3112 -3385.9843 3385.9843 + 2680 0.089723733 -2213.3166 -2213.3166 -3384.158 3384.158 + 2690 0.067518007 -2213.3289 -2213.3289 -3384.2172 3384.2172 + 2700 0.032135468 -2213.3305 -2213.3305 -3383.6583 3383.6583 + 2710 0.0015041451 -2213.3351 -2213.3351 -3382.9912 3382.9912 + 2720 0.0040220623 -2213.3358 -2213.3358 -3383.4133 3383.4133 + 2730 0.0010239151 -2213.336 -2213.336 -3383.2972 3383.2972 + 2740 0.0081004321 -2213.3364 -2213.3364 -3383.2741 3383.2741 + 2750 0.01918673 -2213.337 -2213.337 -3383.0779 3383.0779 + 2760 0.0013535026 -2213.3373 -2213.3373 -3383.3776 3383.3776 + 2770 0.00017498034 -2213.3373 -2213.3373 -3383.3738 3383.3738 + 2780 0.00095747081 -2213.3373 -2213.3373 -3383.3644 3383.3644 + 2783 0.0011981269 -2213.3374 -2213.3374 -3383.3678 3383.3678 +Loop time of 0.133418 on 1 procs for 133 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.30802726 -2213.33734134 -2213.33735129 + Force two-norm initial, final = 0.318716 0.00911827 + Force max component initial, final = 0.033195 0.000788462 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 133 133 + +Pair time (%) = 0.118213 (88.6032) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00110245 (0.82631) +Outpt time (%) = 0.000874281 (0.655294) +Other time (%) = 0.0132287 (9.91519) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2783 0 -2213.3374 -2213.3374 -3383.3761 3383.3761 + 2784 5.4209251e-08 -2213.3374 -2213.3374 -3383.3761 3383.3761 +Loop time of 0.00211287 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33735129 -2213.33735129 -2213.33735129 + Force two-norm initial, final = 0.00911827 0.00911827 + Force max component initial, final = 0.000788462 0.000788462 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00186181 (88.1178) +Neigh time (%) = 0 (0) +Comm time (%) = 1.69277e-05 (0.801174) +Outpt time (%) = 0 (0) +Other time (%) = 0.000234127 (11.081) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2700 0 -2213.3147 -2213.3147 -3386.8998 3386.8998 + 2710 0.024452019 -2213.3161 -2213.3161 -3386.4698 3386.4698 + 2720 0.11141346 -2213.3219 -2213.3219 -3383.1943 3383.1943 + 2730 0.096977009 -2213.3253 -2213.3253 -3386.5815 3386.5815 + 2740 0.0003437836 -2213.33 -2213.33 -3385.5487 3385.5487 + 2750 0.021908136 -2213.3313 -2213.3313 -3383.6615 3383.6615 + 2760 0.079026385 -2213.3351 -2213.3351 -3382.8129 3382.8129 + 2770 0.0030209191 -2213.3356 -2213.3356 -3383.9145 3383.9145 + 2780 0.0004952338 -2213.3359 -2213.3359 -3383.3029 3383.3029 + 2790 0.0040560713 -2213.3361 -2213.3361 -3383.6215 3383.6215 + 2800 0.014371857 -2213.3369 -2213.3369 -3383.7499 3383.7499 + 2810 0.00027736302 -2213.3373 -2213.3373 -3383.4798 3383.4798 + 2820 4.3813937e-05 -2213.3373 -2213.3373 -3383.3939 3383.3939 + 2830 0.00042603293 -2213.3373 -2213.3373 -3383.412 3383.412 + 2840 0.0012993364 -2213.3374 -2213.3374 -3383.2912 3383.2912 + 2850 6.4717379e-05 -2213.3374 -2213.3374 -3383.3914 3383.3914 +Loop time of 0.148471 on 1 procs for 150 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.31466642 -2213.33738176 -2213.33738219 + Force two-norm initial, final = 0.570037 0.0035375 + Force max component initial, final = 0.0583265 0.000290744 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 150 150 + +Pair time (%) = 0.132918 (89.5246) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00122547 (0.825394) +Outpt time (%) = 0.00093174 (0.627556) +Other time (%) = 0.0133958 (9.02249) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2850 0 -2213.3374 -2213.3374 -3383.3919 3383.3919 + 2851 8.1591086e-09 -2213.3374 -2213.3374 -3383.3919 3383.3919 +Loop time of 0.00210905 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738219 -2213.33738219 -2213.33738219 + Force two-norm initial, final = 0.0035375 0.0035375 + Force max component initial, final = 0.000290744 0.000290744 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00184894 (87.6667) +Neigh time (%) = 0 (0) +Comm time (%) = 1.69277e-05 (0.802623) +Outpt time (%) = 0 (0) +Other time (%) = 0.000243187 (11.5306) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2750 0 -2213.3215 -2213.3215 -3386.912 3386.912 + 2760 0.0090448713 -2213.322 -2213.322 -3386.7703 3386.7703 + 2770 0.063241544 -2213.3254 -2213.3254 -3385.505 3385.505 + 2780 0.12305227 -2213.3316 -2213.3316 -3384.1906 3384.1906 + 2790 0.026617838 -2213.3343 -2213.3343 -3383.8892 3383.8892 + 2800 0.017154265 -2213.3357 -2213.3357 -3383.1863 3383.1863 + 2810 0.0046824274 -2213.336 -2213.336 -3383.5683 3383.5683 + 2820 0.010046144 -2213.3364 -2213.3364 -3383.4436 3383.4436 + 2830 4.262037e-05 -2213.3369 -2213.3369 -3383.3182 3383.3182 + 2840 1.4613193e-05 -2213.337 -2213.337 -3383.4755 3383.4755 + 2850 0.00046703646 -2213.337 -2213.337 -3383.419 3383.419 + 2860 0.002751147 -2213.3372 -2213.3372 -3383.4158 3383.4158 + 2870 6.4699486e-06 -2213.3373 -2213.3373 -3383.3467 3383.3467 + 2880 6.002979e-06 -2213.3374 -2213.3374 -3383.4178 3383.4178 + 2890 6.4304935e-05 -2213.3374 -2213.3374 -3383.3818 3383.3818 + 2899 0.00031714063 -2213.3374 -2213.3374 -3383.3919 3383.3919 +Loop time of 0.153258 on 1 procs for 149 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.32149442 -2213.33737097 -2213.3373743 + Force two-norm initial, final = 0.342125 0.0043631 + Force max component initial, final = 0.0320872 0.000308689 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 149 149 + +Pair time (%) = 0.134584 (87.8155) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00125337 (0.817816) +Outpt time (%) = 0.000946283 (0.617445) +Other time (%) = 0.016474 (10.7492) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2899 0 -2213.3374 -2213.3374 -3383.3941 3383.3941 + 2900 1.2411912e-08 -2213.3374 -2213.3374 -3383.3941 3383.3941 +Loop time of 0.00244904 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.3373743 -2213.3373743 -2213.3373743 + Force two-norm initial, final = 0.0043631 0.0043631 + Force max component initial, final = 0.000308689 0.000308689 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00205278 (83.8201) +Neigh time (%) = 0 (0) +Comm time (%) = 1.90735e-05 (0.778816) +Outpt time (%) = 0 (0) +Other time (%) = 0.000377178 (15.4011) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2700 0 -2213.3063 -2213.3063 -3380.2867 3380.2867 + 2710 0.0088368486 -2213.3068 -2213.3068 -3381.2178 3381.2178 + 2720 0.042316096 -2213.3092 -2213.3092 -3387.6598 3387.6598 + 2730 0.10593669 -2213.3153 -2213.3153 -3380.3197 3380.3197 + 2740 0.08595924 -2213.3295 -2213.3295 -3382.7267 3382.7267 + 2750 0.00010452095 -2213.3305 -2213.3305 -3384.6909 3384.6909 + 2760 0.012487739 -2213.3311 -2213.3311 -3383.8487 3383.8487 + 2770 0.071352648 -2213.3339 -2213.3339 -3383.7646 3383.7646 + 2780 4.6318341e-05 -2213.3366 -2213.3366 -3383.5745 3383.5745 + 2790 0.0035228241 -2213.3369 -2213.3369 -3383.0652 3383.0652 + 2800 0.00044170895 -2213.3372 -2213.3372 -3383.3169 3383.3169 + 2810 0.00029901973 -2213.3372 -2213.3372 -3383.3928 3383.3928 + 2820 0.0010835431 -2213.3373 -2213.3373 -3383.4303 3383.4303 + 2828 0.00069661529 -2213.3374 -2213.3374 -3383.3885 3383.3885 +Loop time of 0.128532 on 1 procs for 128 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.30631381 -2213.33734385 -2213.33735078 + Force two-norm initial, final = 0.342471 0.00854267 + Force max component initial, final = 0.040372 0.000930986 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 128 128 + +Pair time (%) = 0.115014 (89.4829) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00105429 (0.820253) +Outpt time (%) = 0.000802994 (0.624743) +Other time (%) = 0.0116606 (9.07212) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2828 0 -2213.3374 -2213.3374 -3383.3932 3383.3932 + 2829 4.7581263e-08 -2213.3374 -2213.3374 -3383.3932 3383.3932 +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 = + -2213.33735078 -2213.33735078 -2213.33735078 + Force two-norm initial, final = 0.00854267 0.00854267 + Force max component initial, final = 0.000930986 0.000930986 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00188327 (88.129) +Neigh time (%) = 0 (0) +Comm time (%) = 1.69277e-05 (0.792145) +Outpt time (%) = 0 (0) +Other time (%) = 0.00023675 (11.0789) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2750 0 -2213.3188 -2213.3188 -3381.3338 3381.3338 + 2760 0.015385745 -2213.3197 -2213.3197 -3381.7178 3381.7178 + 2770 0.083036557 -2213.3242 -2213.3242 -3384.4224 3384.4224 + 2780 0.10489992 -2213.3291 -2213.3291 -3380.9523 3380.9523 + 2790 0.27528422 -2213.3355 -2213.3355 -3380.1805 3380.1805 + 2800 0.00026854858 -2213.3364 -2213.3364 -3383.0859 3383.0859 + 2810 0.0062261766 -2213.3367 -2213.3367 -3383.5794 3383.5794 + 2820 0.0005331104 -2213.337 -2213.337 -3383.324 3383.324 + 2830 0.0033110731 -2213.3372 -2213.3372 -3383.488 3383.488 + 2840 0.0049509444 -2213.3373 -2213.3373 -3383.3461 3383.3461 + 2850 0.00016579283 -2213.3373 -2213.3373 -3383.4007 3383.4007 + 2860 0.00081320324 -2213.3374 -2213.3374 -3383.4143 3383.4143 + 2865 6.6286704e-05 -2213.3374 -2213.3374 -3383.3866 3383.3866 +Loop time of 0.116173 on 1 procs for 115 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.31881511 -2213.33737737 -2213.33737859 + Force two-norm initial, final = 0.450375 0.00510291 + Force max component initial, final = 0.0680517 0.00037245 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 115 115 + +Pair time (%) = 0.103016 (88.6743) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0010159 (0.874473) +Outpt time (%) = 0.000755072 (0.649954) +Other time (%) = 0.0113864 (9.80124) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2865 0 -2213.3374 -2213.3374 -3383.387 3383.387 + 2866 1.6977924e-08 -2213.3374 -2213.3374 -3383.387 3383.387 +Loop time of 0.00214791 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737859 -2213.33737859 -2213.33737859 + Force two-norm initial, final = 0.00510291 0.00510291 + Force max component initial, final = 0.00037245 0.00037245 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00188613 (87.8122) +Neigh time (%) = 0 (0) +Comm time (%) = 1.81198e-05 (0.843601) +Outpt time (%) = 0 (0) +Other time (%) = 0.000243664 (11.3442) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2800 0 -2213.3265 -2213.3265 -3383.9423 3383.9423 + 2810 0.0038666193 -2213.3267 -2213.3267 -3384.0119 3384.0119 + 2820 0.024411212 -2213.328 -2213.328 -3384.5149 3384.5149 + 2830 0.075038714 -2213.3321 -2213.3321 -3383.7026 3383.7026 + 2840 0.052432276 -2213.3357 -2213.3357 -3382.9584 3382.9584 + 2850 0.0081148909 -2213.3361 -2213.3361 -3382.9998 3382.9998 + 2860 0.003358883 -2213.3367 -2213.3367 -3383.314 3383.314 + 2870 0.00084996147 -2213.3368 -2213.3368 -3383.2727 3383.2727 + 2880 0.0046399998 -2213.337 -2213.337 -3383.2403 3383.2403 + 2890 0.0034611952 -2213.3372 -2213.3372 -3383.3453 3383.3453 + 2900 2.0611799e-06 -2213.3374 -2213.3374 -3383.4336 3383.4336 + 2910 0.00012121161 -2213.3374 -2213.3374 -3383.4439 3383.4439 + 2920 0.00017750087 -2213.3374 -2213.3374 -3383.3902 3383.3902 + 2926 1.8127606e-05 -2213.3374 -2213.3374 -3383.3982 3383.3982 +Loop time of 0.127389 on 1 procs for 126 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.32645331 -2213.33737542 -2213.33737575 + Force two-norm initial, final = 0.225119 0.00429468 + Force max component initial, final = 0.0338453 0.000300301 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 126 126 + +Pair time (%) = 0.113448 (89.056) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00104737 (0.822183) +Outpt time (%) = 0.000815868 (0.640453) +Other time (%) = 0.0120783 (9.4814) + +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 = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2926 0 -2213.3374 -2213.3374 -3383.3984 3383.3984 + 2927 1.2025682e-08 -2213.3374 -2213.3374 -3383.3984 3383.3984 +Loop time of 0.00223994 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737575 -2213.33737575 -2213.33737575 + Force two-norm initial, final = 0.00429468 0.00429468 + Force max component initial, final = 0.000300301 0.000300301 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.001858 (82.9484) +Neigh time (%) = 0 (0) +Comm time (%) = 1.5974e-05 (0.713145) +Outpt time (%) = 0 (0) +Other time (%) = 0.000365973 (16.3385) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2750 0 -2213.326 -2213.326 -3379.4056 3379.4056 + 2760 0.0095934733 -2213.3266 -2213.3266 -3380.19 3380.19 + 2770 0.053251595 -2213.3293 -2213.3293 -3385.6813 3385.6813 + 2780 0.049331578 -2213.3312 -2213.3312 -3379.133 3379.133 + 2790 0.084434843 -2213.3346 -2213.3346 -3381.7359 3381.7359 + 2800 0.015208355 -2213.3351 -2213.3351 -3385.3889 3385.3889 + 2810 0.0059378688 -2213.3353 -2213.3353 -3383.0995 3383.0995 + 2820 0.024743218 -2213.3362 -2213.3362 -3385.051 3385.051 + 2830 0.024407531 -2213.337 -2213.337 -3380.8679 3380.8679 + 2840 7.7941307e-05 -2213.3371 -2213.3371 -3383.8597 3383.8597 + 2850 0.00074973149 -2213.3372 -2213.3372 -3382.9564 3382.9564 + 2860 0.00016690459 -2213.3373 -2213.3373 -3383.5446 3383.5446 + 2870 5.8807538e-05 -2213.3373 -2213.3373 -3383.2482 3383.2482 + 2880 0.00045735026 -2213.3373 -2213.3373 -3383.4213 3383.4213 + 2890 0.001552845 -2213.3374 -2213.3374 -3383.207 3383.207 + 2893 0.0004260088 -2213.3374 -2213.3374 -3383.3665 3383.3665 +Loop time of 0.142276 on 1 procs for 143 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.32604606 -2213.33737834 -2213.33738515 + Force two-norm initial, final = 0.354814 0.00639399 + Force max component initial, final = 0.0524354 0.000469646 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 143 143 + +Pair time (%) = 0.126623 (88.9984) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0012033 (0.845749) +Outpt time (%) = 0.000965357 (0.67851) +Other time (%) = 0.013484 (9.47735) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2893 0 -2213.3374 -2213.3374 -3383.3695 3383.3695 + 2894 2.6655884e-08 -2213.3374 -2213.3374 -3383.3695 3383.3695 +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 = + -2213.33738515 -2213.33738515 -2213.33738515 + Force two-norm initial, final = 0.00639399 0.00639399 + Force max component initial, final = 0.000469646 0.000469646 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00186396 (88.2991) +Neigh time (%) = 0 (0) +Comm time (%) = 1.71661e-05 (0.813192) +Outpt time (%) = 0 (0) +Other time (%) = 0.000229836 (10.8877) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2800 0 -2213.3309 -2213.3309 -3376.282 3376.282 + 2810 0.0089516982 -2213.3314 -2213.3314 -3377.4404 3377.4404 + 2820 0.041024939 -2213.3336 -2213.3336 -3385.7179 3385.7179 + 2830 0.032153419 -2213.3345 -2213.3345 -3378.3523 3378.3523 + 2840 0.091810273 -2213.3365 -2213.3365 -3382.1353 3382.1353 + 2850 1.4808962e-05 -2213.3367 -2213.3367 -3383.7725 3383.7725 + 2860 0.0018440053 -2213.3368 -2213.3368 -3383.286 3383.286 + 2870 0.0078019055 -2213.3372 -2213.3372 -3383.7264 3383.7264 + 2880 4.3434582e-06 -2213.3374 -2213.3374 -3383.4058 3383.4058 + 2890 0.00021736547 -2213.3374 -2213.3374 -3383.4131 3383.4131 + 2900 0.00012475444 -2213.3374 -2213.3374 -3383.4328 3383.4328 + 2910 8.8797897e-05 -2213.3374 -2213.3374 -3383.4017 3383.4017 + 2920 1.7942239e-05 -2213.3374 -2213.3374 -3383.4066 3383.4066 + 2930 8.6275108e-05 -2213.3374 -2213.3374 -3383.3989 3383.3989 +Loop time of 0.129512 on 1 procs for 130 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33085902 -2213.33738047 -2213.33738119 + Force two-norm initial, final = 0.344359 0.00359395 + Force max component initial, final = 0.0408438 0.000274262 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 130 130 + +Pair time (%) = 0.115192 (88.9432) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00106525 (0.822515) +Outpt time (%) = 0.000802994 (0.620016) +Other time (%) = 0.0124516 (9.61429) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2930 0 -2213.3374 -2213.3374 -3383.3995 3383.3995 + 2931 8.4215758e-09 -2213.3374 -2213.3374 -3383.3995 3383.3995 +Loop time of 0.00212312 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738119 -2213.33738119 -2213.33738119 + Force two-norm initial, final = 0.00359395 0.00359395 + Force max component initial, final = 0.000274262 0.000274262 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185013 (87.1421) +Neigh time (%) = 0 (0) +Comm time (%) = 1.62125e-05 (0.763616) +Outpt time (%) = 0 (0) +Other time (%) = 0.000256777 (12.0943) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2850 0 -2213.3314 -2213.3314 -3377.9364 3377.9364 + 2860 0.010802937 -2213.332 -2213.332 -3378.7594 3378.7594 + 2870 0.045407585 -2213.3344 -2213.3344 -3384.6346 3384.6346 + 2880 0.03875809 -2213.3355 -2213.3355 -3378.8442 3378.8442 + 2890 0.0001139941 -2213.3365 -2213.3365 -3381.8353 3381.8353 + 2900 0.004020829 -2213.3368 -2213.3368 -3384.1741 3384.1741 + 2910 0.014937485 -2213.3371 -2213.3371 -3382.9348 3382.9348 + 2920 0.0019843292 -2213.3372 -2213.3372 -3383.6304 3383.6304 + 2930 0.0020687131 -2213.3373 -2213.3373 -3383.3831 3383.3831 + 2940 0.00027661079 -2213.3373 -2213.3373 -3383.3994 3383.3994 + 2950 0.0012334216 -2213.3373 -2213.3373 -3383.4697 3383.4697 + 2960 1.8033501e-05 -2213.3374 -2213.3374 -3383.4041 3383.4041 + 2970 0.00012835711 -2213.3374 -2213.3374 -3383.3924 3383.3924 + 2980 1.0547633e-05 -2213.3374 -2213.3374 -3383.4316 3383.4316 + 2982 8.2766712e-05 -2213.3374 -2213.3374 -3383.4064 3383.4064 +Loop time of 0.131933 on 1 procs for 132 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33141196 -2213.33738704 -2213.33738849 + Force two-norm initial, final = 0.379298 0.00398278 + Force max component initial, final = 0.0400555 0.000416268 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 132 132 + +Pair time (%) = 0.117345 (88.9426) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00106859 (0.809951) +Outpt time (%) = 0.000873089 (0.661767) +Other time (%) = 0.0126467 (9.58568) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2982 0 -2213.3374 -2213.3374 -3383.4069 3383.4069 + 2983 1.034242e-08 -2213.3374 -2213.3374 -3383.4069 3383.4069 +Loop time of 0.00209188 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738849 -2213.33738849 -2213.33738849 + Force two-norm initial, final = 0.00398278 0.00398278 + Force max component initial, final = 0.000416268 0.000416268 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185204 (88.5343) +Neigh time (%) = 0 (0) +Comm time (%) = 1.71661e-05 (0.820606) +Outpt time (%) = 0 (0) +Other time (%) = 0.000222683 (10.6451) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2800 0 -2213.3216 -2213.3216 -3391.2557 3391.2557 + 2810 0.0073839053 -2213.3221 -2213.3221 -3390.4339 3390.4339 + 2820 0.041211714 -2213.3243 -2213.3243 -3383.9396 3383.9396 + 2830 0.052450927 -2213.3269 -2213.3269 -3388.152 3388.152 + 2840 0.06513199 -2213.333 -2213.333 -3383.6186 3383.6186 + 2850 0.018447578 -2213.3336 -2213.3336 -3381.2805 3381.2805 + 2860 0.00968057 -2213.3339 -2213.3339 -3383.6958 3383.6958 + 2870 0.044136215 -2213.3353 -2213.3353 -3381.0092 3381.0092 + 2880 0.00028551493 -2213.3362 -2213.3362 -3382.7953 3382.7953 + 2890 0.0041447895 -2213.3365 -2213.3365 -3383.9971 3383.9971 + 2900 0.0010637943 -2213.3368 -2213.3368 -3383.4121 3383.4121 + 2910 0.0045863965 -2213.3371 -2213.3371 -3383.0799 3383.0799 + 2920 5.0252347e-05 -2213.3372 -2213.3372 -3383.3606 3383.3606 + 2930 0.00053174471 -2213.3372 -2213.3372 -3383.4367 3383.4367 + 2940 0.00012492492 -2213.3373 -2213.3373 -3383.4255 3383.4255 + 2941 0.00018499419 -2213.3373 -2213.3373 -3383.4045 3383.4045 +Loop time of 0.139281 on 1 procs for 141 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.32163339 -2213.33733481 -2213.33733736 + Force two-norm initial, final = 0.311225 0.00878206 + Force max component initial, final = 0.0327305 0.000714906 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 141 141 + +Pair time (%) = 0.124426 (89.3348) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00115204 (0.827132) +Outpt time (%) = 0.000934124 (0.670676) +Other time (%) = 0.0127685 (9.16744) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2941 0 -2213.3373 -2213.3373 -3383.4057 3383.4057 + 2942 5.0285369e-08 -2213.3373 -2213.3373 -3383.4057 3383.4057 +Loop time of 0.00212312 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33733736 -2213.33733736 -2213.33733736 + Force two-norm initial, final = 0.00878206 0.00878206 + Force max component initial, final = 0.000714906 0.000714906 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.0018611 (87.6586) +Neigh time (%) = 0 (0) +Comm time (%) = 1.71661e-05 (0.808535) +Outpt time (%) = 0 (0) +Other time (%) = 0.000244856 (11.5328) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2850 0 -2213.3282 -2213.3282 -3385.0498 3385.0498 + 2860 0.004619007 -2213.3285 -2213.3285 -3384.9802 3384.9802 + 2870 0.029673029 -2213.3301 -2213.3301 -3384.411 3384.411 + 2880 0.034732258 -2213.3317 -2213.3317 -3383.8943 3383.8943 + 2890 0.016247715 -2213.3357 -2213.3357 -3382.8341 3382.8341 + 2900 0.0052992129 -2213.3368 -2213.3368 -3383.2509 3383.2509 + 2910 0.00097659 -2213.3371 -2213.3371 -3383.2993 3383.2993 + 2920 2.5138529e-05 -2213.3372 -2213.3372 -3383.1812 3383.1812 + 2930 0.0013049826 -2213.3373 -2213.3373 -3383.455 3383.455 + 2940 0.00047653011 -2213.3373 -2213.3373 -3383.4539 3383.4539 + 2950 3.9326637e-06 -2213.3373 -2213.3373 -3383.448 3383.448 + 2953 5.7778536e-05 -2213.3373 -2213.3373 -3383.415 3383.415 +Loop time of 0.102542 on 1 procs for 103 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.32818862 -2213.33734719 -2213.33734838 + Force two-norm initial, final = 0.244833 0.00824885 + Force max component initial, final = 0.0243185 0.000789037 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 103 103 + +Pair time (%) = 0.0915504 (89.2809) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000852346 (0.831218) +Outpt time (%) = 0.000662804 (0.646373) +Other time (%) = 0.00947642 (9.24151) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2953 0 -2213.3373 -2213.3373 -3383.4154 3383.4154 + 2954 5.3594471e-08 -2213.3373 -2213.3373 -3383.4154 3383.4154 +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 = + -2213.33734838 -2213.33734838 -2213.33734838 + Force two-norm initial, final = 0.00906641 0.00906641 + Force max component initial, final = 0.000693634 0.000693634 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00184798 (87.0508) +Neigh time (%) = 0 (0) +Comm time (%) = 1.62125e-05 (0.763702) +Outpt time (%) = 0 (0) +Other time (%) = 0.000258684 (12.1855) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2900 0 -2213.3197 -2213.3197 -3384.4124 3384.4124 + 2910 0.0082384368 -2213.3202 -2213.3202 -3384.4564 3384.4564 + 2920 0.058238142 -2213.3234 -2213.3234 -3384.708 3384.708 + 2930 0.059015803 -2213.3263 -2213.3263 -3383.5915 3383.5915 + 2940 0.043471856 -2213.3327 -2213.3327 -3381.0164 3381.0164 + 2950 0.015244618 -2213.3356 -2213.3356 -3382.6155 3382.6155 + 2960 0.0018599023 -2213.3359 -2213.3359 -3383.5957 3383.5957 + 2970 0.012993195 -2213.3366 -2213.3366 -3383.5015 3383.5015 + 2980 0.0037905052 -2213.3373 -2213.3373 -3383.3995 3383.3995 + 2990 1.6971819e-05 -2213.3373 -2213.3373 -3383.4664 3383.4664 + 3000 0.00027191973 -2213.3373 -2213.3373 -3383.4251 3383.4251 + 3003 0.0003812318 -2213.3374 -2213.3374 -3383.4064 3383.4064 +Loop time of 0.102841 on 1 procs for 103 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.31970165 -2213.33734846 -2213.33735174 + Force two-norm initial, final = 0.326088 0.00971902 + Force max component initial, final = 0.0549315 0.000936841 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 103 103 + +Pair time (%) = 0.0919218 (89.3825) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000852346 (0.828801) +Outpt time (%) = 0.000659704 (0.64148) +Other time (%) = 0.00940704 (9.14718) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 3003 0 -2213.3374 -2213.3374 -3383.409 3383.409 + 3004 5.724072e-08 -2213.3374 -2213.3374 -3383.409 3383.409 +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 = + -2213.33735174 -2213.33735174 -2213.33735174 + Force two-norm initial, final = 0.00936975 0.00936975 + Force max component initial, final = 0.000974466 0.000974466 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185013 (87.2302) +Neigh time (%) = 0 (0) +Comm time (%) = 1.71661e-05 (0.809353) +Outpt time (%) = 0 (0) +Other time (%) = 0.000253677 (11.9604) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2850 0 -2212.763 -2212.763 -3609.44 3609.44 + 2860 0.092141702 -2212.7684 -2212.7684 -3606.5404 3606.5404 + 2870 0.45139618 -2212.7915 -2212.7915 -3579.1737 3579.1737 + 2880 0.40571653 -2212.8029 -2212.8029 -3558.248 3558.248 + 2890 0.00058354963 -2212.8157 -2212.8157 -3545.3411 3545.3411 + 2900 0.036183389 -2212.8179 -2212.8179 -3547.4839 3547.4839 + 2910 0.11659521 -2212.823 -2212.823 -3546.0315 3546.0315 + 2920 0.026142583 -2212.8244 -2212.8244 -3546.8218 3546.8218 + 2930 0.0061291382 -2212.825 -2212.825 -3544.4594 3544.4594 + 2940 0.0032024394 -2212.8263 -2212.8263 -3542.874 3542.874 + 2950 0.00080212428 -2212.8265 -2212.8265 -3542.3836 3542.3836 + 2960 0.0066661965 -2212.8269 -2212.8269 -3541.3863 3541.3863 + 2970 1.7023729e-05 -2212.8272 -2212.8272 -3539.9824 3539.9824 + 2980 0.00032843338 -2212.8272 -2212.8272 -3539.8438 3539.8438 + 2981 0.0004260218 -2212.8272 -2212.8272 -3539.801 3539.801 +Loop time of 0.131982 on 1 procs for 131 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.76296765 -2212.82720976 -2212.82721534 + Force two-norm initial, final = 1.10266 0.00972174 + Force max component initial, final = 0.243697 0.000824176 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 131 131 + +Pair time (%) = 0.119533 (90.5675) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00107932 (0.817778) +Outpt time (%) = 0.000869513 (0.658811) +Other time (%) = 0.0105004 (7.95595) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2981 0 -2212.8272 -2212.8272 -3539.804 3539.804 + 2982 6.3763748e-08 -2212.8272 -2212.8272 -3539.804 3539.804 +Loop time of 0.00215912 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2212.82721534 -2212.82721534 -2212.82721534 + Force two-norm initial, final = 0.00988923 0.00988923 + Force max component initial, final = 0.000940053 0.000940053 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00192475 (89.1453) +Neigh time (%) = 0 (0) +Comm time (%) = 1.69277e-05 (0.784011) +Outpt time (%) = 0 (0) +Other time (%) = 0.000217438 (10.0707) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2900 0 -2213.3262 -2213.3262 -3389.4054 3389.4054 + 2910 0.0053057974 -2213.3265 -2213.3265 -3388.6964 3388.6964 + 2920 0.032565669 -2213.3283 -2213.3283 -3383.2414 3383.2414 + 2930 0.078151331 -2213.3323 -2213.3323 -3387.4257 3387.4257 + 2940 0.035994498 -2213.3363 -2213.3363 -3383.214 3383.214 + 2950 0.0045816446 -2213.3366 -2213.3366 -3383.2876 3383.2876 + 2960 0.00047247327 -2213.337 -2213.337 -3382.9711 3382.9711 + 2970 0.00087821679 -2213.3372 -2213.3372 -3383.4722 3383.4722 + 2980 0.0019478767 -2213.3372 -2213.3372 -3383.4916 3383.4916 + 2990 0.00031819568 -2213.3373 -2213.3373 -3383.3159 3383.3159 + 3000 0.00029864783 -2213.3373 -2213.3373 -3383.3908 3383.3908 + 3010 8.7000595e-05 -2213.3373 -2213.3373 -3383.4785 3383.4785 + 3020 2.19044e-05 -2213.3373 -2213.3373 -3383.3855 3383.3855 + 3030 0.00016795758 -2213.3373 -2213.3373 -3383.4052 3383.4052 + 3039 0.00070757399 -2213.3374 -2213.3374 -3383.3869 3383.3869 +Loop time of 0.138398 on 1 procs for 139 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.32621368 -2213.33737557 -2213.33738174 + Force two-norm initial, final = 0.263546 0.00446896 + Force max component initial, final = 0.0434475 0.000313785 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 139 139 + +Pair time (%) = 0.123321 (89.1058) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00114036 (0.823969) +Outpt time (%) = 0.000869036 (0.627925) +Other time (%) = 0.013068 (9.44231) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 3039 0 -2213.3374 -2213.3374 -3383.3918 3383.3918 + 3040 1.3021518e-08 -2213.3374 -2213.3374 -3383.3918 3383.3918 +Loop time of 0.00226021 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738174 -2213.33738174 -2213.33738174 + Force two-norm initial, final = 0.00446896 0.00446896 + Force max component initial, final = 0.000313785 0.000313785 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00199008 (88.0485) +Neigh time (%) = 0 (0) +Comm time (%) = 1.4782e-05 (0.654008) +Outpt time (%) = 0 (0) +Other time (%) = 0.000255346 (11.2975) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2950 0 -2213.3243 -2213.3243 -3390.9464 3390.9464 + 2960 0.010332767 -2213.3249 -2213.3249 -3390.1158 3390.1158 + 2970 0.04863924 -2213.3275 -2213.3275 -3383.4679 3383.4679 + 2980 0.088082724 -2213.3316 -2213.3316 -3387.0036 3387.0036 + 2990 0.25426724 -2213.3356 -2213.3356 -3381.906 3381.906 + 3000 0.00026343957 -2213.3365 -2213.3365 -3383.9635 3383.9635 + 3010 0.004580015 -2213.3367 -2213.3367 -3383.3476 3383.3476 + 3020 0.00049681095 -2213.3371 -2213.3371 -3383.4667 3383.4667 + 3030 0.00014117778 -2213.3371 -2213.3371 -3383.331 3383.331 + 3040 0.00089943653 -2213.3372 -2213.3372 -3383.4372 3383.4372 + 3050 0.0034109419 -2213.3373 -2213.3373 -3383.4679 3383.4679 + 3060 0.00015297476 -2213.3374 -2213.3374 -3383.3825 3383.3825 + 3070 3.8403344e-05 -2213.3374 -2213.3374 -3383.3906 3383.3906 + 3080 0.000177009 -2213.3374 -2213.3374 -3383.3979 3383.3979 +Loop time of 0.129201 on 1 procs for 130 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.32425046 -2213.33737136 -2213.33737312 + Force two-norm initial, final = 0.370345 0.00515445 + Force max component initial, final = 0.0383983 0.00042199 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 130 130 + +Pair time (%) = 0.114949 (88.9692) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00105524 (0.816744) +Outpt time (%) = 0.000799894 (0.619109) +Other time (%) = 0.0123968 (9.59499) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 3080 0 -2213.3374 -2213.3374 -3383.3991 3383.3991 + 3081 1.732265e-08 -2213.3374 -2213.3374 -3383.3991 3383.3991 +Loop time of 0.00212002 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737312 -2213.33737312 -2213.33737312 + Force two-norm initial, final = 0.00515445 0.00515445 + Force max component initial, final = 0.00042199 0.00042199 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185609 (87.5506) +Neigh time (%) = 0 (0) +Comm time (%) = 1.50204e-05 (0.708502) +Outpt time (%) = 0 (0) +Other time (%) = 0.000248909 (11.7409) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 3000 0 -2213.3211 -2213.3211 -3392.4447 3392.4447 + 3010 0.011809049 -2213.3218 -2213.3218 -3391.4895 3391.4895 + 3020 0.04969351 -2213.3245 -2213.3245 -3383.891 3383.891 + 3030 0.09848352 -2213.3291 -2213.3291 -3388.58 3388.58 + 3040 0.321505 -2213.3353 -2213.3353 -3380.8378 3380.8378 + 3050 0.00032949987 -2213.3362 -2213.3362 -3383.6546 3383.6546 + 3060 0.0065780518 -2213.3365 -2213.3365 -3382.969 3382.969 + 3070 0.0020011764 -2213.3366 -2213.3366 -3383.1609 3383.1609 + 3080 0.0096137786 -2213.3369 -2213.3369 -3383.153 3383.153 + 3090 0.00058843689 -2213.3372 -2213.3372 -3383.3729 3383.3729 + 3100 0.00041152583 -2213.3373 -2213.3373 -3383.4204 3383.4204 + 3110 8.2536797e-05 -2213.3373 -2213.3373 -3383.3959 3383.3959 + 3120 0.00063213758 -2213.3373 -2213.3373 -3383.388 3383.388 + 3130 5.779753e-05 -2213.3374 -2213.3374 -3383.3926 3383.3926 + 3135 6.0538402e-06 -2213.3374 -2213.3374 -3383.3996 3383.3996 +Loop time of 0.13408 on 1 procs for 135 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.32111835 -2213.33737413 -2213.33737427 + Force two-norm initial, final = 0.396857 0.00483652 + Force max component initial, final = 0.0608654 0.000344921 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 135 135 + +Pair time (%) = 0.11942 (89.0665) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00110722 (0.825788) +Outpt time (%) = 0.000865459 (0.64548) +Other time (%) = 0.012687 (9.46224) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 3135 0 -2213.3374 -2213.3374 -3383.3996 3383.3996 + 3136 1.52516e-08 -2213.3374 -2213.3374 -3383.3996 3383.3996 +Loop time of 0.00210905 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737427 -2213.33737427 -2213.33737427 + Force two-norm initial, final = 0.00483652 0.00483652 + Force max component initial, final = 0.000344921 0.000344921 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185323 (87.8702) +Neigh time (%) = 0 (0) +Comm time (%) = 1.54972e-05 (0.734795) +Outpt time (%) = 0 (0) +Other time (%) = 0.000240326 (11.395) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 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 33.7057 on 1 procs for 22 steps with 511 atoms + +TAD stats: + NEB time (%) = 12.7307 (37.7701) + Dynamics time (%) = 0 (0) + Quench time (%) = 0 (0) + Comm time (%) = 0 (0) + Output time (%) = 0 (0) + Other time (%) = 20.975 (62.2299) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 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.1Feb14.linux.3 b/examples/tad/log.tad.1Feb14.linux.3 new file mode 100644 index 000000000..38744cca4 --- /dev/null +++ b/examples/tad/log.tad.1Feb14.linux.3 @@ -0,0 +1,114 @@ +LAMMPS (1 Feb 2014) +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 0.748 0 0 DF 2.957 0.000 0.000 17626.824 +1550 2.331 0 1 DF 0.510 0.049 0.000 1251.430 +1950 3.984 0 2 D 2.971 0.610 0.000 114047.616 +2350 5.628 0 3 D 0.510 0.867 0.000 3071.554 +2800 7.449 0 4 D 2.971 1.156 0.000 216084.662 +1550 7.449 1 1 E 0.510 0.000 1251.430 1251.430 +1600 7.958 1 0 DF 0.000 0.000 1251.430 50.030 +1650 8.284 1 1 D 0.510 0.719 1251.430 227.518 +1700 8.594 1 2 D 0.510 1.078 1251.430 341.286 +1600 8.594 2 0 E 0.000 0.000 1301.460 50.030 +1650 8.966 2 0 DF 0.510 0.000 1301.460 113.771 +1700 9.285 2 1 D 0.510 0.388 1301.460 227.536 +1750 9.602 2 2 D 0.510 0.582 1301.460 341.304 +1800 9.920 2 3 D 0.510 0.776 1301.460 455.071 +1850 10.237 2 4 D 0.510 0.970 1301.460 568.839 +1900 10.557 2 5 D 0.510 1.164 1301.460 682.606 +1650 10.557 3 0 E 0.510 0.000 1415.230 113.771 +1700 10.880 3 0 DF 0.000 0.000 1415.230 50.000 +1750 11.230 3 1 D 0.000 0.719 1415.230 100.000 +1800 11.572 3 2 D 0.000 1.078 1415.230 150.007 +1700 11.572 4 0 E 0.000 0.000 1465.230 50.000 +1750 11.906 4 0 DF 0.000 0.000 1465.230 50.004 +1800 12.258 4 1 D 0.000 0.719 1465.230 100.003 +1850 12.604 4 2 D 0.000 1.078 1465.230 150.009 +1750 12.604 5 0 E 0.000 0.000 1515.234 50.004 +1800 12.936 5 0 DF 0.000 0.000 1515.234 50.002 +1850 13.280 5 1 D 0.000 0.719 1515.234 100.000 +1900 13.633 5 2 D 0.000 1.078 1515.234 150.005 +1800 13.633 6 0 E 0.000 0.000 1565.236 50.002 +1850 13.949 6 0 DF 0.510 0.000 1565.236 113.770 +1900 14.298 6 1 DF 0.000 0.388 1565.236 100.003 +1950 14.640 6 2 D 0.000 0.641 1565.236 150.005 +2000 14.988 6 3 D 0.000 0.855 1565.236 200.014 +2050 15.325 6 4 D 0.000 1.069 1565.236 250.017 +1900 15.325 7 1 E 0.000 0.000 1665.239 100.003 +1950 15.659 7 0 DF 0.000 0.000 1665.239 50.004 +2000 15.987 7 1 D 0.000 0.719 1665.239 100.000 +2050 16.317 7 2 D 0.000 1.078 1665.239 150.001 +1950 16.317 8 0 E 0.000 0.000 1715.243 50.004 +2000 16.633 8 0 DF 0.000 0.000 1715.243 50.001 +2050 16.916 8 1 D 0.000 0.719 1715.243 100.000 +2100 17.202 8 2 D 0.000 1.078 1715.243 150.000 +2000 17.202 9 0 E 0.000 0.000 1765.244 50.001 +2050 17.510 9 0 DF 0.000 0.000 1765.244 50.001 +2100 17.816 9 1 D 0.000 0.719 1765.244 100.000 +2150 18.120 9 2 D 0.000 1.078 1765.244 150.000 +2050 18.120 10 0 E 0.000 0.000 1815.244 50.001 +2100 18.428 10 0 DF 0.000 0.000 1815.244 50.004 +2150 18.726 10 1 D 0.000 0.719 1815.244 100.000 +2200 19.016 10 2 D 0.000 1.078 1815.244 150.000 +2100 19.016 11 0 E 0.000 0.000 1865.248 50.004 +2150 19.532 11 0 DF 0.025 0.000 1865.248 52.082 +2200 19.847 11 1 D 0.000 0.697 1865.248 100.000 +2250 20.166 11 2 D 0.000 1.046 1865.248 150.000 +2150 20.166 12 0 E 0.025 0.000 1917.330 52.082 +2200 20.690 12 0 DF 0.004 0.000 1917.330 50.349 +2250 21.009 12 1 D 0.000 0.715 1917.330 100.000 +2300 21.317 12 2 D 0.000 1.073 1917.330 150.000 +2200 21.317 13 0 E 0.004 0.000 1967.679 50.349 +2250 21.635 13 0 DF 0.000 0.000 1967.679 50.000 +2300 21.916 13 1 D 0.000 0.719 1967.679 100.004 +2350 22.198 13 2 D 0.000 1.078 1967.679 150.007 +2250 22.198 14 0 E 0.000 0.000 2017.679 50.000 +2300 22.517 14 0 DF 0.000 0.000 2017.679 50.003 +2350 22.817 14 1 D 0.000 0.719 2017.679 100.003 +2400 23.140 14 2 D 0.000 1.078 2017.679 150.009 +2300 23.140 15 0 E 0.000 0.000 2067.682 50.003 +2350 23.468 15 0 DF 0.000 0.000 2067.682 50.002 +2400 23.793 15 1 D 0.000 0.719 2067.682 100.009 +2450 24.099 15 2 D 0.000 1.078 2067.682 150.006 +2350 24.099 16 0 E 0.000 0.000 2117.684 50.002 +2400 24.413 16 0 DF 0.510 0.000 2117.684 113.775 +2450 24.757 16 1 DF 0.000 0.388 2117.684 100.002 +2500 25.061 16 2 D 0.000 0.641 2117.684 150.000 +2550 25.393 16 3 D 0.000 0.855 2117.684 200.012 +2600 25.707 16 4 D 0.000 1.069 2117.684 250.003 +2450 25.707 17 1 E 0.000 0.000 2217.686 100.002 +2500 26.032 17 0 DF 0.000 0.000 2217.686 50.002 +2550 26.330 17 1 D 0.000 0.719 2217.686 100.002 +2600 26.623 17 2 D 0.000 1.078 2217.686 150.002 +2500 26.623 18 0 E 0.000 0.000 2267.688 50.002 +2550 26.955 18 0 DF 0.000 0.000 2267.688 50.001 +2600 27.295 18 1 D 0.000 0.719 2267.688 100.003 +2650 27.611 18 2 D 0.000 1.078 2267.688 150.000 +2550 27.611 19 0 E 0.000 0.000 2317.689 50.001 +2600 27.948 19 0 DF 0.000 0.000 2317.689 50.000 +2650 28.274 19 1 D 0.000 0.719 2317.689 100.006 +2700 28.590 19 2 D 0.000 1.078 2317.689 150.002 +2600 28.590 20 0 E 0.000 0.000 2367.689 50.000 +2650 28.925 20 0 DF 0.000 0.000 2367.689 50.003 +2700 29.251 20 1 D 0.000 0.719 2367.689 100.002 +2750 29.590 20 2 D 0.000 1.078 2367.689 150.006 +2650 29.590 21 0 E 0.000 0.000 2417.692 50.003 +2700 29.919 21 0 DF 0.000 0.000 2417.692 50.000 +2750 30.217 21 1 D 0.000 0.719 2417.692 100.000 +2800 30.530 21 2 D 0.000 1.078 2417.692 150.000 +2700 30.530 22 0 E 0.000 0.000 2467.692 50.000 +2750 30.874 22 0 DF 0.000 0.000 2467.692 50.000 +2800 31.190 22 1 D 0.000 0.719 2467.692 100.006 +2850 31.511 22 2 D 0.000 1.078 2467.692 150.000 +2750 31.511 23 0 E 0.000 0.000 2517.692 50.000 +2800 31.842 23 0 DF 0.000 0.000 2517.692 50.004 +2850 32.134 23 1 D 0.000 0.719 2517.692 100.006 +2900 32.415 23 2 D 0.000 1.078 2517.692 150.007 +2800 32.415 24 0 E 0.000 0.000 2567.696 50.004 +2850 32.741 24 0 DF 0.510 0.000 2567.696 113.770 +2900 33.068 24 1 DF 0.000 0.388 2567.696 100.000 +2950 33.382 24 2 D 0.000 0.641 2567.696 150.000 +3000 33.697 24 3 D 0.000 0.855 2567.696 200.007 +Loop time of 33.6969 on 3 procs for 2000 steps with 511 atoms diff --git a/examples/tad/log.tad.2.1Feb14.linux.3 b/examples/tad/log.tad.2.1Feb14.linux.3 new file mode 100644 index 000000000..40002b36f --- /dev/null +++ b/examples/tad/log.tad.2.1Feb14.linux.3 @@ -0,0 +1,7262 @@ +LAMMPS (1 Feb 2014) +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 5.431 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 2.32818 on 1 procs for 1000 steps with 511 atoms + +Pair time (%) = 2.24292 (96.338) +Neigh time (%) = 0.038924 (1.67186) +Comm time (%) = 0.00952697 (0.409203) +Outpt time (%) = 0.00082469 (0.0354221) +Other time (%) = 0.0359831 (1.54555) + +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 2.835 + +#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] +# [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 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 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 neb_style fire neb_log log.neb +tad 2000 50 1800 2400 0.05 1.0 event min 1e-05 ${ftol} ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 neb_style fire neb_log log.neb +tad 2000 50 1800 2400 0.05 1.0 event min 1e-05 1e-05 ${maxiter} ${maxeval} neb 0.0 0.01 200 200 20 neb_style fire neb_log log.neb +tad 2000 50 1800 2400 0.05 1.0 event min 1e-05 1e-05 100 ${maxeval} neb 0.0 0.01 200 200 20 neb_style fire neb_log log.neb +tad 2000 50 1800 2400 0.05 1.0 event min 1e-05 1e-05 100 100 neb 0.0 0.01 200 200 20 neb_style fire neb_log log.neb +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 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 0.0572851 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 (%) = 2.29757 (4010.76) +Neigh time (%) = 0.0402651 (70.289) +Comm time (%) = 0.00998044 (17.4224) +Outpt time (%) = 0.000959635 (1.67519) +Other time (%) = -2.29149 (-4000.14) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 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 = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1000 2402.628 -2022.9475 -2022.9475 15461.21 -15461.21 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1150 0 -2210.3277 -2210.3277 -2894.1659 2894.1659 + 1160 0.045546186 -2210.3303 -2210.3303 -2888.8827 2888.8827 + 1170 0.22408906 -2210.342 -2210.342 -2849.8485 2849.8485 + 1180 0.32576846 -2210.3587 -2210.3587 -2889.0302 2889.0302 + 1190 1.6466557 -2210.2953 -2210.2953 -2853.5307 2853.5307 + 1200 1.62901 -2210.3667 -2210.3667 -2872.4503 2872.4503 + 1210 0.098334254 -2210.3767 -2210.3767 -2882.5374 2882.5374 + 1220 0.099325856 -2210.3776 -2210.3776 -2869.2007 2869.2007 + 1230 0.24054943 -2210.3781 -2210.3781 -2865.9151 2865.9151 + 1240 0.21405435 -2210.3783 -2210.3783 -2903.1924 2903.1924 + 1250 0.011952849 -2210.3557 -2210.3557 -2955.1853 2955.1853 + 1260 0.020229835 -2210.3779 -2210.3779 -2911.9658 2911.9658 + 1270 0.045461562 -2210.3796 -2210.3796 -2876.6379 2876.6379 + 1280 0.061069517 -2210.366 -2210.366 -2946.7737 2946.7737 + 1290 0.091391588 -2210.3795 -2210.3795 -2898.9097 2898.9097 + 1300 0.0073476116 -2210.38 -2210.38 -2887.8397 2887.8397 + 1310 0.00027778199 -2210.3796 -2210.3796 -2898.5456 2898.5456 + 1320 2.0186862e-05 -2210.38 -2210.38 -2889.6673 2889.6673 + 1330 9.4409234e-06 -2210.38 -2210.38 -2886.868 2886.868 + 1340 0.00011717411 -2210.38 -2210.38 -2885.2476 2885.2476 + 1350 0.0002291281 -2210.38 -2210.38 -2887.003 2887.003 +Loop time of 0.207195 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2210.32771293 -2210.37998452 -2210.379989 + Force two-norm initial, final = 0.761559 0.0217685 + Force max component initial, final = 0.141109 0.0111734 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.185635 (89.5944) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00158811 (0.766479) +Outpt time (%) = 0.0014019 (0.676609) +Other time (%) = 0.0185699 (8.96254) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1350 0 -2210.38 -2210.38 -2887.0046 2887.0046 + 1360 3.4226151e-05 -2210.38 -2210.38 -2887.2528 2887.2528 + 1365 8.5273308e-05 -2210.38 -2210.38 -2887.8494 2887.8494 +Loop time of 0.0162449 on 1 procs for 15 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2210.379989 -2210.37999352 -2210.37999417 + Force two-norm initial, final = 0.0217685 0.00819984 + Force max component initial, final = 0.0111734 0.00419214 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 15 15 + +Pair time (%) = 0.0149157 (91.8178) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000126362 (0.777856) +Outpt time (%) = 6.79493e-05 (0.418281) +Other time (%) = 0.00113487 (6.98603) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1550 0 -2213.2368 -2213.2368 -3396.2547 3396.2547 + 1560 0.017553826 -2213.2378 -2213.2378 -3395.5076 3395.5076 + 1570 0.18840366 -2213.247 -2213.247 -3389.484 3389.484 + 1580 0.71975322 -2213.2878 -2213.2878 -3386.1174 3386.1174 + 1590 0.17099262 -2213.3318 -2213.3318 -3385.0303 3385.0303 + 1600 0.00030807027 -2213.3329 -2213.3329 -3385.0577 3385.0577 + 1610 0.010638043 -2213.3335 -2213.3335 -3383.4929 3383.4929 + 1620 0.04133535 -2213.3359 -2213.3359 -3383.8146 3383.8146 + 1630 0.00025979093 -2213.3363 -2213.3363 -3383.9564 3383.9564 + 1640 0.0028240133 -2213.3365 -2213.3365 -3383.1854 3383.1854 + 1650 0.0003080049 -2213.337 -2213.337 -3383.2463 3383.2463 + 1660 0.00024316945 -2213.337 -2213.337 -3383.4398 3383.4398 + 1670 0.0021452615 -2213.3371 -2213.3371 -3383.4536 3383.4536 + 1680 0.0013817777 -2213.3374 -2213.3374 -3383.4174 3383.4174 +Loop time of 0.131215 on 1 procs for 130 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.23675492 -2213.33734116 -2213.33736215 + Force two-norm initial, final = 0.469509 0.00903333 + Force max component initial, final = 0.0569166 0.000708199 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 130 130 + +Pair time (%) = 0.114941 (87.5977) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00104594 (0.79712) +Outpt time (%) = 0.00079608 (0.606698) +Other time (%) = 0.0144317 (10.9985) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1680 0 -2213.3374 -2213.3374 -3383.4269 3383.4269 + 1681 5.3204055e-08 -2213.3374 -2213.3374 -3383.4269 3383.4269 +Loop time of 0.00214791 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33736215 -2213.33736215 -2213.33736215 + Force two-norm initial, final = 0.00903333 0.00903333 + Force max component initial, final = 0.000708199 0.000708199 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185823 (86.5135) +Neigh time (%) = 0 (0) +Comm time (%) = 1.57356e-05 (0.732601) +Outpt time (%) = 0 (0) +Other time (%) = 0.000273943 (12.7539) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1950 0 -2210.3201 -2210.3201 -2984.6338 2984.6338 + 1960 0.013861641 -2210.3209 -2210.3209 -2987.1748 2987.1748 + 1970 0.093792212 -2210.3255 -2210.3255 -3002.387 3002.387 + 1980 0.011635204 -2210.3308 -2210.3308 -2996.1387 2996.1387 + 1990 0.00027978743 -2210.337 -2210.337 -2987.537 2987.537 + 2000 0.058574477 -2210.3397 -2210.3397 -2986.8033 2986.8033 + 2010 0.0016154609 -2210.3515 -2210.3515 -2974.0646 2974.0646 + 2020 0.066783969 -2210.3559 -2210.3559 -2966.1412 2966.1412 + 2030 7.0632173e-05 -2210.3589 -2210.3589 -2961.3173 2961.3173 + 2040 0.012923444 -2210.3595 -2210.3595 -2959.2601 2959.2601 + 2050 0.062253153 -2210.3637 -2210.3637 -2944.6213 2944.6213 + 2060 0.00011308861 -2210.3663 -2210.3663 -2925.7193 2925.7193 + 2070 7.8462036e-05 -2210.3664 -2210.3664 -2925.3413 2925.3413 + 2080 9.313444e-06 -2210.3665 -2210.3665 -2924.6479 2924.6479 + 2090 0.00030497145 -2210.3665 -2210.3665 -2924.3389 2924.3389 + 2100 0.0015156372 -2210.3666 -2210.3666 -2920.7061 2920.7061 + 2110 8.2443083e-06 -2210.3666 -2210.3666 -2918.6538 2918.6538 + 2120 0.00024131981 -2210.3666 -2210.3666 -2918.0428 2918.0428 + 2130 0.0010699525 -2210.3667 -2210.3667 -2912.9843 2912.9843 + 2134 2.7296435e-05 -2210.3667 -2210.3667 -2911.8308 2911.8308 +Loop time of 0.18685 on 1 procs for 184 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2210.32008703 -2210.36673131 -2210.36673191 + Force two-norm initial, final = 0.420868 0.00515073 + Force max component initial, final = 0.164469 0.00106042 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 184 184 + +Pair time (%) = 0.170303 (91.1444) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00148606 (0.795324) +Outpt time (%) = 0.001194 (0.639015) +Other time (%) = 0.0138667 (7.42128) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2134 0 -2210.3667 -2210.3667 -2911.831 2911.831 + 2135 1.7297653e-08 -2210.3667 -2210.3667 -2911.831 2911.831 +Loop time of 0.00218916 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2210.36673191 -2210.36673191 -2210.36673191 + Force two-norm initial, final = 0.00515073 0.00515073 + Force max component initial, final = 0.00106042 0.00106042 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.0019598 (89.523) +Neigh time (%) = 0 (0) +Comm time (%) = 1.57356e-05 (0.718798) +Outpt time (%) = 0 (0) +Other time (%) = 0.000213623 (9.75822) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2350 0 -2213.3234 -2213.3234 -3384.2624 3384.2624 + 2360 0.021147041 -2213.3247 -2213.3247 -3384.1653 3384.1653 + 2370 0.11096211 -2213.3304 -2213.3304 -3383.1015 3383.1015 + 2380 0.07433347 -2213.3334 -2213.3334 -3383.0791 3383.0791 + 2390 0.00028879764 -2213.335 -2213.335 -3383.6045 3383.6045 + 2400 0.018265242 -2213.3361 -2213.3361 -3383.2468 3383.2468 + 2410 0.014442352 -2213.3359 -2213.3359 -3382.5336 3382.5336 + 2420 0.0023103136 -2213.3369 -2213.3369 -3383.5229 3383.5229 + 2430 0.0071629319 -2213.3373 -2213.3373 -3383.4714 3383.4714 + 2440 0.0019261358 -2213.3373 -2213.3373 -3383.5031 3383.5031 + 2450 0.00078060631 -2213.3373 -2213.3373 -3383.3638 3383.3638 + 2460 0.00094126202 -2213.3373 -2213.3373 -3383.6061 3383.6061 + 2470 5.74295e-05 -2213.3374 -2213.3374 -3383.4876 3383.4876 + 2480 0.00022803071 -2213.3374 -2213.3374 -3383.3061 3383.3061 + 2490 6.098431e-05 -2213.3374 -2213.3374 -3383.3865 3383.3865 + 2500 0.00021613268 -2213.3374 -2213.3374 -3383.4454 3383.4454 + 2505 6.6755188e-05 -2213.3374 -2213.3374 -3383.3914 3383.3914 +Loop time of 0.154501 on 1 procs for 155 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.32344578 -2213.33738474 -2213.33738533 + Force two-norm initial, final = 0.528632 0.0022528 + Force max component initial, final = 0.0645645 0.000205983 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 155 155 + +Pair time (%) = 0.136355 (88.2548) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00125432 (0.811851) +Outpt time (%) = 0.00100398 (0.649821) +Other time (%) = 0.0158882 (10.2836) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2505 0 -2213.3374 -2213.3374 -3383.3919 3383.3919 + 2506 3.308969e-09 -2213.3374 -2213.3374 -3383.3919 3383.3919 +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 = + -2213.33738533 -2213.33738533 -2213.33738533 + Force two-norm initial, final = 0.0022528 0.0022528 + Force max component initial, final = 0.000205983 0.000205983 + 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 (%) = 1.71661e-05 (0.800712) +Outpt time (%) = 0 (0) +Other time (%) = 0.000265598 (12.3888) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2800 0 -2210.2791 -2210.2791 -2897.8685 2897.8685 + 2810 0.055196749 -2210.2823 -2210.2823 -2896.5061 2896.5061 + 2820 0.42334092 -2210.3027 -2210.3027 -2883.5601 2883.5601 + 2830 0.032665693 -2210.3133 -2210.3133 -2879.5314 2879.5314 + 2840 0.29048201 -2210.3287 -2210.3287 -2883.4205 2883.4205 + 2850 0.041240012 -2210.3444 -2210.3444 -2886.0946 2886.0946 + 2860 0.0048994194 -2210.352 -2210.352 -2885.7211 2885.7211 + 2870 0.07808985 -2210.3569 -2210.3569 -2889.2821 2889.2821 + 2880 5.3891409e-05 -2210.3618 -2210.3618 -2891.9553 2891.9553 + 2890 0.0090531794 -2210.3624 -2210.3624 -2893.3718 2893.3718 + 2900 7.7295186e-05 -2210.3648 -2210.3648 -2896.7351 2896.7351 + 2910 0.00088421571 -2210.3649 -2210.3649 -2896.2499 2896.2499 + 2920 0.010484186 -2210.3655 -2210.3655 -2897.499 2897.499 + 2930 2.4767438e-05 -2210.3667 -2210.3667 -2902.7969 2902.7969 + 2940 0.00010008692 -2210.3667 -2210.3667 -2902.9066 2902.9066 + 2950 7.1077893e-06 -2210.3667 -2210.3667 -2903.5861 2903.5861 + 2956 7.606203e-05 -2210.3667 -2210.3667 -2903.7449 2903.7449 +Loop time of 0.158588 on 1 procs for 156 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2210.27913224 -2210.36673821 -2210.3667393 + Force two-norm initial, final = 0.825084 0.00489118 + Force max component initial, final = 0.110945 0.000655369 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 156 156 + +Pair time (%) = 0.145183 (91.5469) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00125718 (0.792733) +Outpt time (%) = 0.00101614 (0.640741) +Other time (%) = 0.0111322 (7.01959) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2956 0 -2210.3667 -2210.3667 -2903.7455 2903.7455 + 2957 1.5598239e-08 -2210.3667 -2210.3667 -2903.7455 2903.7455 +Loop time of 0.00216699 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2210.3667393 -2210.3667393 -2210.3667393 + Force two-norm initial, final = 0.00489118 0.00489118 + Force max component initial, final = 0.000655369 0.000655369 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00196528 (90.692) +Neigh time (%) = 0 (0) +Comm time (%) = 1.69277e-05 (0.781164) +Outpt time (%) = 0 (0) +Other time (%) = 0.000184774 (8.52679) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 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 = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1600 0 -2213.3006 -2213.3006 -3388.355 3388.355 + 1610 0.024904334 -2213.302 -2213.302 -3388.0528 3388.0528 + 1620 0.17393521 -2213.3116 -2213.3116 -3385.3608 3385.3608 + 1630 0.2853863 -2213.3253 -2213.3253 -3382.7654 3382.7654 + 1640 0.084084125 -2213.3077 -2213.3077 -3389.125 3389.125 + 1650 0.092294549 -2213.3356 -2213.3356 -3383.3091 3383.3091 + 1660 0.01116176 -2213.3362 -2213.3362 -3383.3982 3383.3982 + 1670 0.0001987559 -2213.337 -2213.337 -3383.5766 3383.5766 + 1680 0.00011721262 -2213.3372 -2213.3372 -3383.3141 3383.3141 + 1690 0.0010207951 -2213.3373 -2213.3373 -3383.3875 3383.3875 + 1700 0.0015522902 -2213.3373 -2213.3373 -3383.4571 3383.4571 + 1710 4.5862252e-05 -2213.3374 -2213.3374 -3383.4051 3383.4051 + 1719 0.00027787844 -2213.3374 -2213.3374 -3383.4055 3383.4055 +Loop time of 0.119257 on 1 procs for 119 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.30055148 -2213.33737714 -2213.33737981 + Force two-norm initial, final = 0.56712 0.00690725 + Force max component initial, final = 0.0597908 0.000629412 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 119 119 + +Pair time (%) = 0.105001 (88.0458) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000971079 (0.814273) +Outpt time (%) = 0.000755072 (0.633145) +Other time (%) = 0.0125301 (10.5068) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1719 0 -2213.3374 -2213.3374 -3383.4074 3383.4074 + 1720 3.110711e-08 -2213.3374 -2213.3374 -3383.4074 3383.4074 + 1730 4.8974483e-06 -2213.3374 -2213.3374 -3383.407 3383.407 + 1740 3.9267885e-05 -2213.3374 -2213.3374 -3383.4039 3383.4039 + 1750 0.0001017705 -2213.3374 -2213.3374 -3383.3961 3383.3961 + 1760 1.3224388e-05 -2213.3374 -2213.3374 -3383.3928 3383.3928 + 1770 2.1498068e-07 -2213.3374 -2213.3374 -3383.395 3383.395 + 1780 1.3730472e-06 -2213.3374 -2213.3374 -3383.3939 3383.3939 + 1790 7.310121e-08 -2213.3374 -2213.3374 -3383.3952 3383.3952 + 1800 4.3321842e-07 -2213.3374 -2213.3374 -3383.3943 3383.3943 + 1810 2.7572734e-08 -2213.3374 -2213.3374 -3383.3945 3383.3945 + 1820 7.3132811e-09 -2213.3374 -2213.3374 -3383.3945 3383.3945 + 1830 1.1486682e-09 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 1840 7.674849e-09 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 1850 6.7243141e-10 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 1860 2.8260498e-10 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 1870 1.0348422e-09 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 1880 3.4183831e-10 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 1890 4.4309163e-11 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 1900 3.0520164e-12 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 1910 3.5416723e-13 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 1919 1.0442036e-11 -2213.3374 -2213.3374 -3383.3946 3383.3946 +Loop time of 0.200056 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2213.33737981 -2213.3373891 -2213.3373891 + Force two-norm initial, final = 0.00690725 3.52795e-06 + Force max component initial, final = 0.000629412 3.04112e-07 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.17532 (87.6357) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00159597 (0.797764) +Outpt time (%) = 0.00140595 (0.702781) +Other time (%) = 0.0217335 (10.8637) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1650 0 -2213.3239 -2213.3239 -3386.1773 3386.1773 + 1660 0.0073195324 -2213.3243 -2213.3243 -3385.9042 3385.9042 + 1670 0.034808767 -2213.3262 -2213.3262 -3383.8619 3383.8619 + 1680 0.086260095 -2213.3306 -2213.3306 -3385.0112 3385.0112 + 1690 0.23287764 -2213.3364 -2213.3364 -3382.4189 3382.4189 + 1700 0.00022645346 -2213.3367 -2213.3367 -3383.6451 3383.6451 + 1710 0.0024220359 -2213.3369 -2213.3369 -3383.163 3383.163 + 1720 0.0091637283 -2213.3371 -2213.3371 -3383.5561 3383.5561 + 1730 7.9032073e-05 -2213.3372 -2213.3372 -3383.4277 3383.4277 + 1740 0.00059108847 -2213.3372 -2213.3372 -3383.3729 3383.3729 + 1750 0.0033651771 -2213.3373 -2213.3373 -3383.4476 3383.4476 + 1760 0.00032229209 -2213.3374 -2213.3374 -3383.3983 3383.3983 + 1770 2.0327355e-05 -2213.3374 -2213.3374 -3383.4045 3383.4045 + 1778 6.2624972e-05 -2213.3374 -2213.3374 -3383.3969 3383.3969 +Loop time of 0.129143 on 1 procs for 128 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.32390268 -2213.33737673 -2213.33737751 + Force two-norm initial, final = 0.312392 0.00416702 + Force max component initial, final = 0.0388694 0.000332204 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 128 128 + +Pair time (%) = 0.11267 (87.2443) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00103927 (0.804741) +Outpt time (%) = 0.000793695 (0.614587) +Other time (%) = 0.0146401 (11.3363) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1778 0 -2213.3374 -2213.3374 -3383.3973 3383.3973 + 1779 1.1321371e-08 -2213.3374 -2213.3374 -3383.3973 3383.3973 +Loop time of 0.00214791 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737751 -2213.33737751 -2213.33737751 + Force two-norm initial, final = 0.00416702 0.00416702 + Force max component initial, final = 0.000332204 0.000332204 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185013 (86.1361) +Neigh time (%) = 0 (0) +Comm time (%) = 1.50204e-05 (0.699301) +Outpt time (%) = 0 (0) +Other time (%) = 0.000282764 (13.1646) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1700 0 -2213.2886 -2213.2886 -3394.8999 3394.8999 + 1710 0.0160429 -2213.2896 -2213.2896 -3394.1275 3394.1275 + 1720 0.15052697 -2213.2972 -2213.2972 -3387.9759 3387.9759 + 1730 0.46170608 -2213.3232 -2213.3232 -3386.2036 3386.2036 + 1740 0.23385306 -2213.3308 -2213.3308 -3382.6129 3382.6129 + 1750 0.00048817691 -2213.3326 -2213.3326 -3383.0056 3383.0056 + 1760 0.017512121 -2213.3336 -2213.3336 -3381.7248 3381.7248 + 1770 0.058785624 -2213.3369 -2213.3369 -3382.9073 3382.9073 + 1780 0.00018314105 -2213.337 -2213.337 -3383.3961 3383.3961 + 1790 0.001917536 -2213.3371 -2213.3371 -3383.2239 3383.2239 + 1800 0.0049773631 -2213.3373 -2213.3373 -3383.5606 3383.5606 + 1810 0.00047592996 -2213.3374 -2213.3374 -3383.4259 3383.4259 + 1820 0.00012077354 -2213.3374 -2213.3374 -3383.4429 3383.4429 + 1829 0.00032431061 -2213.3374 -2213.3374 -3383.4122 3383.4122 +Loop time of 0.132432 on 1 procs for 129 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.28864614 -2213.33736935 -2213.33737237 + Force two-norm initial, final = 0.451586 0.00577365 + Force max component initial, final = 0.0517507 0.000818055 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 129 129 + +Pair time (%) = 0.114317 (86.3215) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00104642 (0.790154) +Outpt time (%) = 0.000812054 (0.613184) +Other time (%) = 0.0162563 (12.2752) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1829 0 -2213.3374 -2213.3374 -3383.4144 3383.4144 + 1830 2.1734533e-08 -2213.3374 -2213.3374 -3383.4144 3383.4144 +Loop time of 0.00229192 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737237 -2213.33737237 -2213.33737237 + Force two-norm initial, final = 0.00577365 0.00577365 + Force max component initial, final = 0.000818055 0.000818055 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00198388 (86.5599) +Neigh time (%) = 0 (0) +Comm time (%) = 1.5974e-05 (0.696973) +Outpt time (%) = 0 (0) +Other time (%) = 0.000292063 (12.7432) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1650 0 -2213.2904 -2213.2904 -3383.9979 3383.9979 + 1660 0.028681846 -2213.292 -2213.292 -3384.1664 3384.1664 + 1670 0.16883815 -2213.3007 -2213.3007 -3384.9638 3384.9638 + 1680 0.34191519 -2213.3183 -2213.3183 -3381.3142 3381.3142 + 1690 0.075198166 -2213.3293 -2213.3293 -3382.3171 3382.3171 + 1700 0.029127506 -2213.3311 -2213.3311 -3384.3679 3384.3679 + 1710 0.010502292 -2213.3317 -2213.3317 -3383.9809 3383.9809 + 1720 0.038083824 -2213.3337 -2213.3337 -3383.8479 3383.8479 + 1730 7.0533167e-05 -2213.3357 -2213.3357 -3383.8304 3383.8304 + 1740 0.0035774877 -2213.3359 -2213.3359 -3383.2554 3383.2554 + 1750 0.016630978 -2213.3367 -2213.3367 -3382.7199 3382.7199 + 1760 0.00088001615 -2213.3369 -2213.3369 -3383.6241 3383.6241 + 1770 0.0029331969 -2213.3371 -2213.3371 -3383.4271 3383.4271 + 1780 0.00061575894 -2213.3371 -2213.3371 -3383.2461 3383.2461 + 1790 0.0003319294 -2213.3372 -2213.3372 -3383.4444 3383.4444 + 1800 2.3467317e-05 -2213.3373 -2213.3373 -3383.595 3383.595 + 1810 2.4569194e-05 -2213.3373 -2213.3373 -3383.366 3383.366 + 1820 0.00027932729 -2213.3373 -2213.3373 -3383.4321 3383.4321 + 1822 0.0004309948 -2213.3373 -2213.3373 -3383.399 3383.399 +Loop time of 0.174798 on 1 procs for 172 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29035342 -2213.33730345 -2213.33730849 + Force two-norm initial, final = 0.613581 0.00968487 + Force max component initial, final = 0.0647895 0.000524498 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 172 172 + +Pair time (%) = 0.151395 (86.6112) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00135231 (0.773642) +Outpt time (%) = 0.00114584 (0.655522) +Other time (%) = 0.0209053 (11.9597) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1822 0 -2213.3373 -2213.3373 -3383.402 3383.402 + 1823 6.1155662e-08 -2213.3373 -2213.3373 -3383.402 3383.402 +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 = + -2213.33730849 -2213.33730849 -2213.33730849 + Force two-norm initial, final = 0.00968487 0.00968487 + Force max component initial, final = 0.000524498 0.000524498 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185013 (83.9827) +Neigh time (%) = 0 (0) +Comm time (%) = 1.71661e-05 (0.779221) +Outpt time (%) = 0 (0) +Other time (%) = 0.000335693 (15.2381) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1700 0 -2213.2885 -2213.2885 -3393.6273 3393.6273 + 1710 0.016881612 -2213.2895 -2213.2895 -3393.062 3393.062 + 1720 0.16804598 -2213.2977 -2213.2977 -3388.326 3388.326 + 1730 0.43382952 -2213.3222 -2213.3222 -3384.7315 3384.7315 + 1740 0.059405884 -2213.3314 -2213.3314 -3385.5995 3385.5995 + 1750 0.018813582 -2213.3324 -2213.3324 -3382.5191 3382.5191 + 1760 0.0014850506 -2213.3345 -2213.3345 -3384.8486 3384.8486 + 1770 0.00079010163 -2213.3347 -2213.3347 -3383.1425 3383.1425 + 1780 0.0091134365 -2213.3353 -2213.3353 -3383.721 3383.721 + 1790 0.030375811 -2213.3371 -2213.3371 -3382.0801 3382.0801 + 1800 0.00072029968 -2213.3372 -2213.3372 -3383.5096 3383.5096 + 1810 0.00013952465 -2213.3372 -2213.3372 -3383.4199 3383.4199 + 1820 0.00099292041 -2213.3373 -2213.3373 -3383.3641 3383.3641 + 1830 0.00033341994 -2213.3374 -2213.3374 -3383.148 3383.148 + 1838 0.00018358252 -2213.3374 -2213.3374 -3383.3902 3383.3902 +Loop time of 0.139261 on 1 procs for 138 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.28850602 -2213.33737525 -2213.33737621 + Force two-norm initial, final = 0.461338 0.0045987 + Force max component initial, final = 0.0845326 0.000569713 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 138 138 + +Pair time (%) = 0.122032 (87.6282) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00111032 (0.797291) +Outpt time (%) = 0.000864267 (0.62061) +Other time (%) = 0.0152545 (10.9539) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1838 0 -2213.3374 -2213.3374 -3383.3915 3383.3915 + 1839 1.3788561e-08 -2213.3374 -2213.3374 -3383.3915 3383.3915 +Loop time of 0.00230813 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737621 -2213.33737621 -2213.33737621 + Force two-norm initial, final = 0.0045987 0.0045987 + Force max component initial, final = 0.000569713 0.000569713 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00198293 (85.9105) +Neigh time (%) = 0 (0) +Comm time (%) = 1.50204e-05 (0.650759) +Outpt time (%) = 0 (0) +Other time (%) = 0.000310183 (13.4387) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1750 0 -2213.2882 -2213.2882 -3394.5698 3394.5698 + 1760 0.016308859 -2213.2892 -2213.2892 -3393.883 3393.883 + 1770 0.16485541 -2213.2972 -2213.2972 -3388.2409 3388.2409 + 1780 0.43511913 -2213.322 -2213.322 -3385.2498 3385.2498 + 1790 0.056499427 -2213.3313 -2213.3313 -3386.2547 3386.2547 + 1800 0.019943421 -2213.3323 -2213.3323 -3382.2196 3382.2196 + 1810 0.0018598279 -2213.3344 -2213.3344 -3385.2158 3385.2158 + 1820 0.00085022238 -2213.3347 -2213.3347 -3383.0435 3383.0435 + 1830 0.0092655488 -2213.3352 -2213.3352 -3383.7906 3383.7906 + 1840 0.031464521 -2213.3371 -2213.3371 -3381.8223 3381.8223 + 1850 0.00087205709 -2213.3372 -2213.3372 -3383.5217 3383.5217 + 1860 0.00014872844 -2213.3372 -2213.3372 -3383.414 3383.414 + 1870 0.0010147104 -2213.3373 -2213.3373 -3383.3513 3383.3513 + 1880 0.00041102962 -2213.3374 -2213.3374 -3383.0959 3383.0959 + 1888 0.00022233823 -2213.3374 -2213.3374 -3383.3922 3383.3922 +Loop time of 0.13923 on 1 procs for 138 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.28822947 -2213.33737487 -2213.33737599 + Force two-norm initial, final = 0.453321 0.00464768 + Force max component initial, final = 0.0773247 0.000570748 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 138 138 + +Pair time (%) = 0.122034 (87.6491) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00112319 (0.806715) +Outpt time (%) = 0.000859976 (0.617666) +Other time (%) = 0.015213 (10.9265) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1888 0 -2213.3374 -2213.3374 -3383.3937 3383.3937 + 1889 1.4083834e-08 -2213.3374 -2213.3374 -3383.3937 3383.3937 +Loop time of 0.00216413 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737599 -2213.33737599 -2213.33737599 + Force two-norm initial, final = 0.00464768 0.00464768 + Force max component initial, final = 0.000570748 0.000570748 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185013 (85.4908) +Neigh time (%) = 0 (0) +Comm time (%) = 1.62125e-05 (0.749146) +Outpt time (%) = 0 (0) +Other time (%) = 0.000297785 (13.7601) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1800 0 -2213.2882 -2213.2882 -3395.5242 3395.5242 + 1810 0.016168601 -2213.2891 -2213.2891 -3394.7048 3394.7048 + 1820 0.16263152 -2213.297 -2213.297 -3388.0778 3388.0778 + 1830 0.43493997 -2213.322 -2213.322 -3385.8481 3385.8481 + 1840 0.055282571 -2213.3312 -2213.3312 -3386.9723 3386.9723 + 1850 0.021086274 -2213.3323 -2213.3323 -3381.8708 3381.8708 + 1860 0.0024184997 -2213.3344 -2213.3344 -3385.6174 3385.6174 + 1870 0.0009253802 -2213.3347 -2213.3347 -3382.9241 3382.9241 + 1880 0.0092641356 -2213.3353 -2213.3353 -3383.8684 3383.8684 + 1890 0.032466369 -2213.337 -2213.337 -3381.5929 3381.5929 + 1900 0.0010810426 -2213.3372 -2213.3372 -3383.5312 3383.5312 + 1910 0.00016035014 -2213.3372 -2213.3372 -3383.4081 3383.4081 + 1920 0.0010286063 -2213.3373 -2213.3373 -3383.3397 3383.3397 + 1930 0.00053386217 -2213.3374 -2213.3374 -3383.0468 3383.0468 + 1938 0.00028508072 -2213.3374 -2213.3374 -3383.3939 3383.3939 +Loop time of 0.139102 on 1 procs for 138 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.28819682 -2213.33737452 -2213.33737591 + Force two-norm initial, final = 0.451708 0.00467943 + Force max component initial, final = 0.0699404 0.000568692 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 138 138 + +Pair time (%) = 0.12211 (87.7844) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00110364 (0.793403) +Outpt time (%) = 0.000868797 (0.624576) +Other time (%) = 0.0150197 (10.7976) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1938 0 -2213.3374 -2213.3374 -3383.3959 3383.3959 + 1939 1.4276951e-08 -2213.3374 -2213.3374 -3383.3959 3383.3959 +Loop time of 0.00214505 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737591 -2213.33737591 -2213.33737591 + Force two-norm initial, final = 0.00467943 0.00467943 + Force max component initial, final = 0.000568692 0.000568692 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185013 (86.251) +Neigh time (%) = 0 (0) +Comm time (%) = 1.66893e-05 (0.778037) +Outpt time (%) = 0 (0) +Other time (%) = 0.000278234 (12.971) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1850 0 -2213.2899 -2213.2899 -3395.9363 3395.9363 + 1860 0.017143071 -2213.2909 -2213.2909 -3395.0207 3395.0207 + 1870 0.16063817 -2213.2987 -2213.2987 -3387.7038 3387.7038 + 1880 0.42459925 -2213.3229 -2213.3229 -3386.4452 3386.4452 + 1890 0.058745744 -2213.3315 -2213.3315 -3387.4914 3387.4914 + 1900 0.021025219 -2213.3327 -2213.3327 -3381.5502 3381.5502 + 1910 0.0035099958 -2213.3346 -2213.3346 -3385.8758 3385.8758 + 1920 0.0010406631 -2213.335 -2213.335 -3382.8002 3382.8002 + 1930 0.0085156127 -2213.3355 -2213.3355 -3383.927 3383.927 + 1940 0.032510616 -2213.337 -2213.337 -3381.7368 3381.7368 + 1950 0.0015812365 -2213.3372 -2213.3372 -3383.5168 3383.5168 + 1960 0.00018830572 -2213.3372 -2213.3372 -3383.409 3383.409 + 1970 0.00099538246 -2213.3373 -2213.3373 -3383.3487 3383.3487 + 1980 0.00096989848 -2213.3373 -2213.3373 -3383.0774 3383.0774 + 1988 0.00052399385 -2213.3374 -2213.3374 -3383.3915 3383.3915 +Loop time of 0.139008 on 1 procs for 138 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.28985687 -2213.33737411 -2213.33737642 + Force two-norm initial, final = 0.466853 0.00460811 + Force max component initial, final = 0.0685554 0.000552493 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 138 138 + +Pair time (%) = 0.121938 (87.7203) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00113368 (0.81555) +Outpt time (%) = 0.000859022 (0.617966) +Other time (%) = 0.0150771 (10.8462) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1988 0 -2213.3374 -2213.3374 -3383.3951 3383.3951 + 1989 1.3845067e-08 -2213.3374 -2213.3374 -3383.3951 3383.3951 +Loop time of 0.00217986 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737642 -2213.33737642 -2213.33737642 + Force two-norm initial, final = 0.00460811 0.00460811 + Force max component initial, final = 0.000552493 0.000552493 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185013 (84.8737) +Neigh time (%) = 0 (0) +Comm time (%) = 1.71661e-05 (0.787488) +Outpt time (%) = 0 (0) +Other time (%) = 0.000312567 (14.3388) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1900 0 -2213.2887 -2213.2887 -3394.8138 3394.8138 + 1910 0.016298082 -2213.2897 -2213.2897 -3394.0656 3394.0656 + 1920 0.15768181 -2213.2973 -2213.2973 -3387.9985 3387.9985 + 1930 0.44883133 -2213.3235 -2213.3235 -3386.1246 3386.1246 + 1940 0.045387276 -2213.3318 -2213.3318 -3386.6586 3386.6586 + 1950 0.022872777 -2213.3331 -2213.3331 -3381.8144 3381.8144 + 1960 0.0048130855 -2213.3349 -2213.3349 -3385.3605 3385.3605 + 1970 0.0012392897 -2213.3353 -2213.3353 -3382.9047 3382.9047 + 1980 0.007681868 -2213.3357 -2213.3357 -3383.8091 3383.8091 + 1990 0.033033827 -2213.3369 -2213.3369 -3382.5727 3382.5727 + 2000 0.0024691094 -2213.3372 -2213.3372 -3383.4779 3383.4779 + 2010 0.00024732355 -2213.3372 -2213.3372 -3383.4362 3383.4362 + 2020 0.00096047687 -2213.3373 -2213.3373 -3383.3959 3383.3959 + 2030 0.0018296656 -2213.3373 -2213.3373 -3383.2618 3383.2618 + 2038 0.0010109569 -2213.3374 -2213.3374 -3383.3807 3383.3807 +Loop time of 0.139914 on 1 procs for 138 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.28870784 -2213.33737273 -2213.33737687 + Force two-norm initial, final = 0.455311 0.00465063 + Force max component initial, final = 0.0524376 0.00060193 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 138 138 + +Pair time (%) = 0.122099 (87.2674) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00111127 (0.794253) +Outpt time (%) = 0.000863791 (0.617373) +Other time (%) = 0.0158396 (11.321) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2038 0 -2213.3374 -2213.3374 -3383.3877 3383.3877 + 2039 1.4101703e-08 -2213.3374 -2213.3374 -3383.3877 3383.3877 +Loop time of 0.0021801 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737687 -2213.33737687 -2213.33737687 + Force two-norm initial, final = 0.00465063 0.00465063 + Force max component initial, final = 0.00060193 0.00060193 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00186324 (85.4659) +Neigh time (%) = 0 (0) +Comm time (%) = 1.69277e-05 (0.776465) +Outpt time (%) = 0 (0) +Other time (%) = 0.000299931 (13.7577) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1700 0 -2213.3083 -2213.3083 -3384.0321 3384.0321 + 1710 0.013963578 -2213.3091 -2213.3091 -3384.093 3384.093 + 1720 0.094960087 -2213.314 -2213.314 -3384.1906 3384.1906 + 1730 0.22251373 -2213.3261 -2213.3261 -3382.2701 3382.2701 + 1740 0.087260634 -2213.3332 -2213.3332 -3382.9386 3382.9386 + 1750 0.00010071674 -2213.3343 -2213.3343 -3384.0134 3384.0134 + 1760 0.0088343893 -2213.3348 -2213.3348 -3383.9526 3383.9526 + 1770 0.028906775 -2213.3364 -2213.3364 -3383.3615 3383.3615 + 1780 0.0045284386 -2213.3369 -2213.3369 -3383.061 3383.061 + 1790 0.0023342069 -2213.337 -2213.337 -3383.3515 3383.3515 + 1800 0.0020425475 -2213.3373 -2213.3373 -3383.3114 3383.3114 + 1810 0.00012313568 -2213.3373 -2213.3373 -3383.3545 3383.3545 + 1820 0.00083569809 -2213.3373 -2213.3373 -3383.3684 3383.3684 + 1823 0.0012669047 -2213.3373 -2213.3373 -3383.3808 3383.3808 +Loop time of 0.12382 on 1 procs for 123 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.3082919 -2213.33732928 -2213.33733914 + Force two-norm initial, final = 0.426782 0.00846375 + Force max component initial, final = 0.0429426 0.000536352 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 123 123 + +Pair time (%) = 0.108517 (87.6412) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000967264 (0.781187) +Outpt time (%) = 0.000810146 (0.654295) +Other time (%) = 0.0135252 (10.9233) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1823 0 -2213.3373 -2213.3373 -3383.3895 3383.3895 + 1824 4.6706229e-08 -2213.3373 -2213.3373 -3383.3895 3383.3895 +Loop time of 0.0021081 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33733914 -2213.33733914 -2213.33733914 + Force two-norm initial, final = 0.00846375 0.00846375 + Force max component initial, final = 0.000536352 0.000536352 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00184894 (87.7064) +Neigh time (%) = 0 (0) +Comm time (%) = 1.81198e-05 (0.859534) +Outpt time (%) = 0 (0) +Other time (%) = 0.000241041 (11.4341) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1750 0 -2213.3267 -2213.3267 -3384.6823 3384.6823 + 1760 0.0047815097 -2213.327 -2213.327 -3384.6341 3384.6341 + 1770 0.029499113 -2213.3285 -2213.3285 -3384.2272 3384.2272 + 1780 0.0002690746 -2213.332 -2213.332 -3384.3034 3384.3034 + 1790 0.00024693746 -2213.3328 -2213.3328 -3383.8802 3383.8802 + 1800 0.0097130001 -2213.3333 -2213.3333 -3383.9259 3383.9259 + 1810 0.0011306039 -2213.3345 -2213.3345 -3383.7064 3383.7064 + 1820 0.014792724 -2213.3354 -2213.3354 -3383.5174 3383.5174 + 1830 9.4028209e-05 -2213.3357 -2213.3357 -3383.6191 3383.6191 + 1840 0.0027627054 -2213.3359 -2213.3359 -3383.5567 3383.5567 + 1850 0.018776782 -2213.3369 -2213.3369 -3383.3062 3383.3062 + 1860 3.296371e-05 -2213.3373 -2213.3373 -3383.3823 3383.3823 + 1870 0.00042768055 -2213.3373 -2213.3373 -3383.395 3383.395 + 1880 1.566541e-06 -2213.3373 -2213.3373 -3383.3965 3383.3965 + 1890 7.66226e-05 -2213.3373 -2213.3373 -3383.3938 3383.3938 + 1900 0.00056892944 -2213.3374 -2213.3374 -3383.3917 3383.3917 + 1903 0.00076325889 -2213.3374 -2213.3374 -3383.3903 3383.3903 +Loop time of 0.152962 on 1 procs for 153 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.32670815 -2213.33737431 -2213.33737963 + Force two-norm initial, final = 0.250461 0.004418 + Force max component initial, final = 0.0268979 0.000344123 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 153 153 + +Pair time (%) = 0.134904 (88.1947) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00122476 (0.800693) +Outpt time (%) = 0.000998259 (0.652619) +Other time (%) = 0.0158346 (10.352) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1903 0 -2213.3374 -2213.3374 -3383.3955 3383.3955 + 1904 1.272624e-08 -2213.3374 -2213.3374 -3383.3955 3383.3955 +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 = + -2213.33737963 -2213.33737963 -2213.33737963 + Force two-norm initial, final = 0.004418 0.004418 + Force max component initial, final = 0.000344123 0.000344123 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00184584 (86.4545) +Neigh time (%) = 0 (0) +Comm time (%) = 1.52588e-05 (0.714685) +Outpt time (%) = 0 (0) +Other time (%) = 0.000273943 (12.8308) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1800 0 -2213.2525 -2213.2525 -3392.9731 3392.9731 + 1810 0.04012873 -2213.2548 -2213.2548 -3392.8418 3392.8418 + 1820 0.26060709 -2213.2681 -2213.2681 -3390.9917 3390.9917 + 1830 0.0018542266 -2213.2959 -2213.2959 -3387.4161 3387.4161 + 1840 0.0015825886 -2213.3015 -2213.3015 -3388.0388 3388.0388 + 1850 0.07479077 -2213.3053 -2213.3053 -3386.8875 3386.8875 + 1860 0.007433788 -2213.3148 -2213.3148 -3386.1873 3386.1873 + 1870 0.11633727 -2213.3221 -2213.3221 -3384.4724 3384.4724 + 1880 0.0003904346 -2213.3248 -2213.3248 -3384.8651 3384.8651 + 1890 0.022596406 -2213.326 -2213.326 -3384.6219 3384.6219 + 1900 0.11331994 -2213.3331 -2213.3331 -3383.1101 3383.1101 + 1910 0.00063277789 -2213.3335 -2213.3335 -3383.784 3383.784 + 1920 0.011853547 -2213.3342 -2213.3342 -3383.6684 3383.6684 + 1930 0.00057884118 -2213.3361 -2213.3361 -3383.5406 3383.5406 + 1940 0.00094924321 -2213.3362 -2213.3362 -3383.5067 3383.5067 + 1950 0.0079965979 -2213.3367 -2213.3367 -3383.3914 3383.3914 + 1960 0.00053571345 -2213.3373 -2213.3373 -3383.4274 3383.4274 + 1966 0.00017303503 -2213.3373 -2213.3373 -3383.3997 3383.3997 +Loop time of 0.164512 on 1 procs for 166 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.25247143 -2213.33732764 -2213.33732898 + Force two-norm initial, final = 0.721694 0.00839746 + Force max component initial, final = 0.0962499 0.000577304 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 166 166 + +Pair time (%) = 0.146635 (89.1331) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00131702 (0.800565) +Outpt time (%) = 0.00106168 (0.64535) +Other time (%) = 0.0154986 (9.42098) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1966 0 -2213.3373 -2213.3373 -3383.4009 3383.4009 + 1967 4.5977419e-08 -2213.3373 -2213.3373 -3383.4009 3383.4009 +Loop time of 0.00210905 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33732898 -2213.33732898 -2213.33732898 + Force two-norm initial, final = 0.00839746 0.00839746 + Force max component initial, final = 0.000577304 0.000577304 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185013 (87.7233) +Neigh time (%) = 0 (0) +Comm time (%) = 1.43051e-05 (0.678273) +Outpt time (%) = 0 (0) +Other time (%) = 0.000244617 (11.5985) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1750 0 -2213.2325 -2213.2325 -3383.8766 3383.8766 + 1760 0.025204823 -2213.234 -2213.234 -3384.698 3384.698 + 1770 0.22052009 -2213.2458 -2213.2458 -3390.9118 3390.9118 + 1780 0.74249429 -2213.2854 -2213.2854 -3382.9405 3382.9405 + 1790 0.052361354 -2213.3306 -2213.3306 -3382.4948 3382.4948 + 1800 0.024449513 -2213.332 -2213.332 -3382.9719 3382.9719 + 1810 0.00040642758 -2213.3354 -2213.3354 -3383.0359 3383.0359 + 1820 0.0012928518 -2213.3358 -2213.3358 -3383.7297 3383.7297 + 1830 0.0089163394 -2213.3363 -2213.3363 -3383.5515 3383.5515 + 1840 0.002685045 -2213.3364 -2213.3364 -3383.3509 3383.3509 + 1850 0.00085478901 -2213.3367 -2213.3367 -3383.4599 3383.4599 + 1860 0.00010393806 -2213.3369 -2213.3369 -3383.5075 3383.5075 + 1870 0.0001029537 -2213.337 -2213.337 -3383.4269 3383.4269 + 1880 0.0013158087 -2213.3371 -2213.3371 -3383.4224 3383.4224 + 1889 0.0045710286 -2213.3373 -2213.3373 -3383.3892 3383.3892 +Loop time of 0.137774 on 1 procs for 139 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.23252773 -2213.33729126 -2213.33732728 + Force two-norm initial, final = 0.565454 0.00890102 + Force max component initial, final = 0.0740596 0.000657619 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 139 139 + +Pair time (%) = 0.122485 (88.9026) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00111914 (0.812299) +Outpt time (%) = 0.000871181 (0.632327) +Other time (%) = 0.013299 (9.65276) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1889 0 -2213.3373 -2213.3373 -3383.4206 3383.4206 + 1890 5.165696e-08 -2213.3373 -2213.3373 -3383.4206 3383.4206 + 1892 4.648822e-07 -2213.3373 -2213.3373 -3383.4204 3383.4204 +Loop time of 0.00423717 on 1 procs for 3 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33732728 -2213.33732729 -2213.3373273 + Force two-norm initial, final = 0.00890102 0.00889509 + Force max component initial, final = 0.000657619 0.000656958 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 3 3 + +Pair time (%) = 0.00370002 (87.3228) +Neigh time (%) = 0 (0) +Comm time (%) = 3.12328e-05 (0.737115) +Outpt time (%) = 7.48634e-05 (1.76682) +Other time (%) = 0.000431061 (10.1733) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1800 0 -2213.2985 -2213.2985 -3389.6701 3389.6701 + 1810 0.0074150489 -2213.299 -2213.299 -3389.4474 3389.4474 + 1820 0.06836189 -2213.3023 -2213.3023 -3387.4492 3387.4492 + 1830 0.00055606797 -2213.3159 -2213.3159 -3386.6283 3386.6283 + 1840 0.00067231252 -2213.3182 -2213.3182 -3385.4571 3385.4571 + 1850 0.039290753 -2213.3201 -2213.3201 -3385.5269 3385.5269 + 1860 0.0037498299 -2213.3252 -2213.3252 -3384.8189 3384.8189 + 1870 0.061394691 -2213.3291 -2213.3291 -3383.9445 3383.9445 + 1880 0.00020450381 -2213.3305 -2213.3305 -3384.2589 3384.2589 + 1890 0.01264336 -2213.3312 -2213.3312 -3384.0234 3384.0234 + 1900 0.057865332 -2213.335 -2213.335 -3383.2455 3383.2455 + 1910 0.00034063946 -2213.3352 -2213.3352 -3383.6266 3383.6266 + 1920 0.0065437977 -2213.3356 -2213.3356 -3383.5368 3383.5368 + 1930 0.00029901117 -2213.3367 -2213.3367 -3383.4668 3383.4668 + 1940 0.00053254013 -2213.3367 -2213.3367 -3383.4579 3383.4579 + 1950 0.0044267384 -2213.337 -2213.337 -3383.3992 3383.3992 + 1960 0.00027365754 -2213.3373 -2213.3373 -3383.4063 3383.4063 + 1966 9.8581973e-05 -2213.3374 -2213.3374 -3383.3967 3383.3967 +Loop time of 0.165069 on 1 procs for 166 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29853767 -2213.33735267 -2213.3373534 + Force two-norm initial, final = 0.307551 0.0065144 + Force max component initial, final = 0.0277577 0.000448096 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 166 166 + +Pair time (%) = 0.146521 (88.7636) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00132918 (0.805229) +Outpt time (%) = 0.00106645 (0.646061) +Other time (%) = 0.0161521 (9.78508) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1966 0 -2213.3374 -2213.3374 -3383.3974 3383.3974 + 1967 2.7669287e-08 -2213.3374 -2213.3374 -3383.3974 3383.3974 +Loop time of 0.00226402 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.3373534 -2213.3373534 -2213.3373534 + Force two-norm initial, final = 0.0065144 0.0065144 + Force max component initial, final = 0.000448096 0.000448096 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00198698 (87.7633) +Neigh time (%) = 0 (0) +Comm time (%) = 1.85966e-05 (0.821398) +Outpt time (%) = 0 (0) +Other time (%) = 0.000258446 (11.4153) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1850 0 -2213.2668 -2213.2668 -3393.1148 3393.1148 + 1860 0.017552406 -2213.2678 -2213.2678 -3392.8007 3392.8007 + 1870 0.1613475 -2213.2756 -2213.2756 -3389.769 3389.769 + 1880 0.0010324234 -2213.2989 -2213.2989 -3387.4415 3387.4415 + 1890 0.0010752243 -2213.3035 -2213.3035 -3386.8449 3386.8449 + 1900 0.068762718 -2213.3069 -2213.3069 -3386.5285 3386.5285 + 1910 0.006383362 -2213.3158 -2213.3158 -3385.805 3385.805 + 1920 0.10904557 -2213.3227 -2213.3227 -3384.2238 3384.2238 + 1930 0.00035441487 -2213.3253 -2213.3253 -3384.7308 3384.7308 + 1940 0.021837278 -2213.3265 -2213.3265 -3384.4376 3384.4376 + 1950 0.10633696 -2213.3333 -2213.3333 -3383.1016 3383.1016 + 1960 0.00058199171 -2213.3336 -2213.3336 -3383.7799 3383.7799 + 1970 0.011393868 -2213.3343 -2213.3343 -3383.6376 3383.6376 + 1980 0.00046398435 -2213.3362 -2213.3362 -3383.5206 3383.5206 + 1990 0.00090512449 -2213.3363 -2213.3363 -3383.5017 3383.5017 + 2000 0.0076502709 -2213.3368 -2213.3368 -3383.4006 3383.4006 + 2010 0.00019786742 -2213.3373 -2213.3373 -3383.4166 3383.4166 + 2016 6.9089059e-05 -2213.3373 -2213.3373 -3383.3988 3383.3988 +Loop time of 0.164596 on 1 procs for 166 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.26677965 -2213.33732955 -2213.33733051 + Force two-norm initial, final = 0.471218 0.00826064 + Force max component initial, final = 0.0964745 0.000531235 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 166 166 + +Pair time (%) = 0.146545 (89.0334) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00133491 (0.811019) +Outpt time (%) = 0.0010705 (0.65038) +Other time (%) = 0.0156453 (9.50525) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2016 0 -2213.3373 -2213.3373 -3383.3993 3383.3993 + 2017 4.4491463e-08 -2213.3373 -2213.3373 -3383.3993 3383.3993 +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 = + -2213.33733051 -2213.33733051 -2213.33733051 + Force two-norm initial, final = 0.00826064 0.00826064 + Force max component initial, final = 0.000531235 0.000531235 + 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 = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1800 0 -2213.3045 -2213.3045 -3397.6576 3397.6576 + 1810 0.01240184 -2213.3053 -2213.3053 -3395.9868 3395.9868 + 1820 0.097623332 -2213.3106 -2213.3106 -3383.5387 3383.5387 + 1830 0.31549316 -2213.3275 -2213.3275 -3389.3029 3389.3029 + 1840 0.13923905 -2213.3332 -2213.3332 -3390.0499 3390.0499 + 1850 0.023912489 -2213.3348 -2213.3348 -3391.4 3391.4 + 1860 0.012577399 -2213.3367 -2213.3367 -3376.9672 3376.9672 + 1870 0.0030078096 -2213.3369 -2213.3369 -3386.2586 3386.2586 + 1880 0.0060066595 -2213.3372 -2213.3372 -3384.3934 3384.3934 + 1890 0.0032733884 -2213.3373 -2213.3373 -3384.68 3384.68 + 1900 0.00026579635 -2213.3373 -2213.3373 -3382.8367 3382.8367 + 1910 0.0015902034 -2213.3374 -2213.3374 -3383.1811 3383.1811 + 1920 0.0001485116 -2213.3374 -2213.3374 -3384.0295 3384.0295 + 1930 0.00025588353 -2213.3374 -2213.3374 -3382.9138 3382.9138 + 1940 6.8929502e-05 -2213.3374 -2213.3374 -3383.2115 3383.2115 + 1945 0.00019861972 -2213.3374 -2213.3374 -3383.3585 3383.3585 +Loop time of 0.143782 on 1 procs for 145 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.3045479 -2213.33737949 -2213.33738113 + Force two-norm initial, final = 0.399574 0.00415008 + Force max component initial, final = 0.0884404 0.000251327 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 145 145 + +Pair time (%) = 0.127975 (89.006) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00116253 (0.808535) +Outpt time (%) = 0.000937223 (0.651836) +Other time (%) = 0.0137076 (9.53362) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1945 0 -2213.3374 -2213.3374 -3383.3598 3383.3598 + 1946 1.1229531e-08 -2213.3374 -2213.3374 -3383.3598 3383.3598 +Loop time of 0.00209117 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738113 -2213.33738113 -2213.33738113 + Force two-norm initial, final = 0.00415008 0.00415008 + Force max component initial, final = 0.000251327 0.000251327 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00184608 (88.2796) +Neigh time (%) = 0 (0) +Comm time (%) = 1.71661e-05 (0.820887) +Outpt time (%) = 0 (0) +Other time (%) = 0.000227928 (10.8996) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1850 0 -2213.3051 -2213.3051 -3384.6926 3384.6926 + 1860 0.019927417 -2213.3063 -2213.3063 -3384.5806 3384.5806 + 1870 0.15059392 -2213.3138 -2213.3138 -3383.6752 3383.6752 + 1880 0.000510399 -2213.3254 -2213.3254 -3385.0654 3385.0654 + 1890 0.00037462273 -2213.3273 -2213.3273 -3383.7563 3383.7563 + 1900 0.021018752 -2213.3283 -2213.3283 -3384.2147 3384.2147 + 1910 0.0020010964 -2213.331 -2213.331 -3383.845 3383.845 + 1920 0.032398142 -2213.333 -2213.333 -3383.4731 3383.4731 + 1930 2.1704658e-05 -2213.3357 -2213.3357 -3383.5402 3383.5402 + 1940 0.0034460325 -2213.3359 -2213.3359 -3383.5442 3383.5442 + 1950 0.018522153 -2213.3371 -2213.3371 -3383.3426 3383.3426 + 1960 0.00012355424 -2213.3373 -2213.3373 -3383.4334 3383.4334 + 1970 3.2225334e-05 -2213.3373 -2213.3373 -3383.3872 3383.3872 + 1980 8.1215261e-06 -2213.3373 -2213.3373 -3383.4048 3383.4048 + 1990 0.00012586437 -2213.3373 -2213.3373 -3383.391 3383.391 + 2000 1.204594e-06 -2213.3374 -2213.3374 -3383.3915 3383.3915 + 2010 5.4448922e-06 -2213.3374 -2213.3374 -3383.3984 3383.3984 + 2013 1.5105294e-05 -2213.3374 -2213.3374 -3383.3968 3383.3968 +Loop time of 0.160246 on 1 procs for 163 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.30513353 -2213.33737038 -2213.33737059 + Force two-norm initial, final = 0.504994 0.00463989 + Force max component initial, final = 0.0723078 0.000293799 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 163 163 + +Pair time (%) = 0.14381 (89.7431) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00128865 (0.804171) +Outpt time (%) = 0.00109506 (0.683359) +Other time (%) = 0.0140526 (8.7694) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2013 0 -2213.3374 -2213.3374 -3383.3969 3383.3969 + 2014 1.4036669e-08 -2213.3374 -2213.3374 -3383.3969 3383.3969 +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 = + -2213.33737059 -2213.33737059 -2213.33737059 + Force two-norm initial, final = 0.00463989 0.00463989 + Force max component initial, final = 0.000293799 0.000293799 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00184894 (89.5393) +Neigh time (%) = 0 (0) +Comm time (%) = 1.57356e-05 (0.762037) +Outpt time (%) = 0 (0) +Other time (%) = 0.000200272 (9.69865) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1900 0 -2213.2658 -2213.2658 -3391.3565 3391.3565 + 1910 0.0095034542 -2213.2664 -2213.2664 -3391.2067 3391.2067 + 1920 0.12073576 -2213.272 -2213.272 -3389.6525 3389.6525 + 1930 0.00071503779 -2213.2975 -2213.2975 -3388.6701 3388.6701 + 1940 0.0010517142 -2213.3016 -2213.3016 -3387.5877 3387.5877 + 1950 0.070362432 -2213.3051 -2213.3051 -3386.8026 3386.8026 + 1960 0.0040571733 -2213.3168 -2213.3168 -3385.4803 3385.4803 + 1970 0.0045754014 -2213.3183 -2213.3183 -3385.4718 3385.4718 + 1980 0.064140939 -2213.3221 -2213.3221 -3384.6549 3384.6549 + 1990 0.20415121 -2213.3361 -2213.3361 -3382.0288 3382.0288 + 2000 0.00091939075 -2213.3362 -2213.3362 -3383.4294 3383.4294 + 2010 0.0005722187 -2213.3363 -2213.3363 -3383.4374 3383.4374 + 2020 0.005977161 -2213.3366 -2213.3366 -3383.4107 3383.4107 + 2030 7.1024211e-05 -2213.3373 -2213.3373 -3383.4139 3383.4139 + 2040 0.00016414029 -2213.3373 -2213.3373 -3383.4144 3383.4144 + 2050 0.0012006038 -2213.3374 -2213.3374 -3383.391 3383.391 + 2060 3.7650524e-06 -2213.3374 -2213.3374 -3383.3875 3383.3875 + 2070 1.637549e-06 -2213.3374 -2213.3374 -3383.3881 3383.3881 + 2074 5.8400518e-06 -2213.3374 -2213.3374 -3383.3888 3383.3888 +Loop time of 0.171851 on 1 procs for 174 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.26583145 -2213.3373838 -2213.33738387 + Force two-norm initial, final = 0.342059 0.00247708 + Force max component initial, final = 0.0408205 0.000166626 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 174 174 + +Pair time (%) = 0.154495 (89.9003) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00140834 (0.819512) +Outpt time (%) = 0.00114322 (0.665238) +Other time (%) = 0.0148048 (8.61493) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2074 0 -2213.3374 -2213.3374 -3383.3889 3383.3889 + 2075 4.0006204e-09 -2213.3374 -2213.3374 -3383.3889 3383.3889 +Loop time of 0.00212312 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738387 -2213.33738387 -2213.33738387 + Force two-norm initial, final = 0.00247708 0.00247708 + Force max component initial, final = 0.000166626 0.000166626 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.0018487 (87.0747) +Neigh time (%) = 0 (0) +Comm time (%) = 1.62125e-05 (0.763616) +Outpt time (%) = 0 (0) +Other time (%) = 0.000258207 (12.1617) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1850 0 -2213.2261 -2213.2261 -3403.6123 3403.6123 + 1860 0.019648474 -2213.2273 -2213.2273 -3401.8829 3401.8829 + 1870 0.1989657 -2213.2371 -2213.2371 -3388.3504 3388.3504 + 1880 0.84232444 -2213.2841 -2213.2841 -3389.3362 3389.3362 + 1890 0.17206148 -2213.3304 -2213.3304 -3389.2989 3389.2989 + 1900 0.00014896141 -2213.3319 -2213.3319 -3389.5524 3389.5524 + 1910 0.014808536 -2213.3328 -2213.3328 -3383.084 3383.084 + 1920 0.0501331 -2213.3357 -2213.3357 -3386.5783 3386.5783 + 1930 0.0041487287 -2213.3364 -2213.3364 -3384.0796 3384.0796 + 1940 5.4917465e-06 -2213.3367 -2213.3367 -3383.7474 3383.7474 + 1950 0.00094691365 -2213.3367 -2213.3367 -3383.3894 3383.3894 + 1960 0.0055158502 -2213.3371 -2213.3371 -3383.4847 3383.4847 + 1970 1.0289209e-05 -2213.3373 -2213.3373 -3382.7849 3382.7849 + 1975 0.00024069512 -2213.3374 -2213.3374 -3383.3979 3383.3979 +Loop time of 0.127987 on 1 procs for 125 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.22614685 -2213.33734926 -2213.33735061 + Force two-norm initial, final = 0.498302 0.00686804 + Force max component initial, final = 0.055075 0.000486249 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 125 125 + +Pair time (%) = 0.110608 (86.4214) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000992298 (0.775312) +Outpt time (%) = 0.000801563 (0.626285) +Other time (%) = 0.0155849 (12.177) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1975 0 -2213.3374 -2213.3374 -3383.3996 3383.3996 + 1976 3.0754904e-08 -2213.3374 -2213.3374 -3383.3996 3383.3996 +Loop time of 0.00218201 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33735061 -2213.33735061 -2213.33735061 + Force two-norm initial, final = 0.00686804 0.00686804 + Force max component initial, final = 0.000486249 0.000486249 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.0018518 (84.8667) +Neigh time (%) = 0 (0) +Comm time (%) = 1.5974e-05 (0.73208) +Outpt time (%) = 0 (0) +Other time (%) = 0.000314236 (14.4012) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1900 0 -2213.2799 -2213.2799 -3383.5967 3383.5967 + 1910 0.089626404 -2213.2851 -2213.2851 -3384.0489 3384.0489 + 1920 0.33066323 -2213.3039 -2213.3039 -3386.6992 3386.6992 + 1930 0.0045924191 -2213.3173 -2213.3173 -3384.0985 3384.0985 + 1940 0.0031678965 -2213.3234 -2213.3234 -3386.8539 3386.8539 + 1950 0.035477892 -2213.3256 -2213.3256 -3385.1171 3385.1171 + 1960 0.13932849 -2213.3331 -2213.3331 -3381.8666 3381.8666 + 1970 0.0034568294 -2213.334 -2213.334 -3383.9591 3383.9591 + 1980 0.012989332 -2213.3347 -2213.3347 -3383.3826 3383.3826 + 1990 0.0063437295 -2213.3354 -2213.3354 -3383.5383 3383.5383 + 2000 0.0027281146 -2213.3356 -2213.3356 -3383.606 3383.606 + 2010 0.011071097 -2213.3362 -2213.3362 -3383.2805 3383.2805 + 2020 4.590103e-05 -2213.3368 -2213.3368 -3383.3069 3383.3069 + 2030 1.9363198e-05 -2213.3369 -2213.3369 -3383.4824 3383.4824 + 2040 0.00060513081 -2213.3369 -2213.3369 -3383.4225 3383.4225 + 2050 0.0036319668 -2213.3371 -2213.3371 -3383.4186 3383.4186 + 2060 1.6181813e-05 -2213.3373 -2213.3373 -3383.3528 3383.3528 + 2065 0.0003602307 -2213.3373 -2213.3373 -3383.3899 3383.3899 +Loop time of 0.167044 on 1 procs for 165 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.27987897 -2213.3373475 -2213.33734994 + Force two-norm initial, final = 1.09634 0.00731226 + Force max component initial, final = 0.107427 0.000555597 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 165 165 + +Pair time (%) = 0.14555 (87.1331) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00132775 (0.794853) +Outpt time (%) = 0.00106931 (0.640135) +Other time (%) = 0.0190964 (11.4319) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2065 0 -2213.3373 -2213.3373 -3383.3924 3383.3924 + 2066 3.4862007e-08 -2213.3373 -2213.3373 -3383.3924 3383.3924 +Loop time of 0.002244 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 = 0.00731226 0.00731226 + Force max component initial, final = 0.000555597 0.000555597 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185108 (82.4904) +Neigh time (%) = 0 (0) +Comm time (%) = 1.66893e-05 (0.743731) +Outpt time (%) = 0 (0) +Other time (%) = 0.000376225 (16.7658) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1950 0 -2213.2898 -2213.2898 -3389.0679 3389.0679 + 1960 0.015740541 -2213.2908 -2213.2908 -3388.929 3388.929 + 1970 0.14412877 -2213.2977 -2213.2977 -3387.5428 3387.5428 + 1980 0.00059745705 -2213.3138 -2213.3138 -3386.6081 3386.6081 + 1990 0.0012533432 -2213.3161 -2213.3161 -3386.3579 3386.3579 + 2000 0.042131022 -2213.3184 -2213.3184 -3385.8057 3385.8057 + 2010 0.19619317 -2213.3307 -2213.3307 -3382.6501 3382.6501 + 2020 0.00093637018 -2213.3312 -2213.3312 -3383.9804 3383.9804 + 2030 0.019056479 -2213.3324 -2213.3324 -3383.8253 3383.8253 + 2040 0.0048699874 -2213.3336 -2213.3336 -3383.7934 3383.7934 + 2050 0.00050392356 -2213.3348 -2213.3348 -3383.6443 3383.6443 + 2060 0.012045487 -2213.3356 -2213.3356 -3383.5095 3383.5095 + 2070 8.9288041e-06 -2213.3367 -2213.3367 -3383.4637 3383.4637 + 2080 0.0014557993 -2213.3368 -2213.3368 -3383.4486 3383.4486 + 2090 0.0070111422 -2213.3373 -2213.3373 -3383.3623 3383.3623 + 2100 2.2249991e-05 -2213.3374 -2213.3374 -3383.4019 3383.4019 + 2102 4.7788799e-05 -2213.3374 -2213.3374 -3383.3979 3383.3979 +Loop time of 0.153871 on 1 procs for 152 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.28983178 -2213.33735952 -2213.33736003 + Force two-norm initial, final = 0.445414 0.00583668 + Force max component initial, final = 0.105566 0.00038073 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 152 152 + +Pair time (%) = 0.134573 (87.4586) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00121737 (0.791159) +Outpt time (%) = 0.000993013 (0.645354) +Other time (%) = 0.0170872 (11.1049) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2102 0 -2213.3374 -2213.3374 -3383.3982 3383.3982 + 2103 2.2211645e-08 -2213.3374 -2213.3374 -3383.3982 3383.3982 +Loop time of 0.002069 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33736003 -2213.33736003 -2213.33736003 + Force two-norm initial, final = 0.00583668 0.00583668 + Force max component initial, final = 0.00038073 0.00038073 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185108 (89.4676) +Neigh time (%) = 0 (0) +Comm time (%) = 1.71661e-05 (0.829684) +Outpt time (%) = 0 (0) +Other time (%) = 0.000200748 (9.7027) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2000 0 -2213.2064 -2213.2064 -3397.8372 3397.8372 + 2010 0.058694105 -2213.2099 -2213.2099 -3397.3947 3397.3947 + 2020 0.44626482 -2213.232 -2213.232 -3392.9321 3392.9321 + 2030 0.0020669477 -2213.2725 -2213.2725 -3388.6743 3388.6743 + 2040 0.0019009868 -2213.2811 -2213.2811 -3389.2851 3389.2851 + 2050 0.11545229 -2213.2868 -2213.2868 -3388.2087 3388.2087 + 2060 0.011280905 -2213.3016 -2213.3016 -3387.3489 3387.3489 + 2070 0.1828866 -2213.3132 -2213.3132 -3384.6914 3384.6914 + 2080 0.00061742364 -2213.3175 -2213.3175 -3385.5052 3385.5052 + 2090 0.035713059 -2213.3194 -2213.3194 -3385.0821 3385.0821 + 2100 0.17997475 -2213.3307 -2213.3307 -3382.8772 3382.8772 + 2110 0.00076084203 -2213.3365 -2213.3365 -3383.4444 3383.4444 + 2120 0.00026712017 -2213.3367 -2213.3367 -3383.4176 3383.4176 + 2130 4.7491652e-05 -2213.3367 -2213.3367 -3383.4451 3383.4451 + 2140 0.0010166969 -2213.3368 -2213.3368 -3383.4228 3383.4228 + 2150 0.0052962841 -2213.3371 -2213.3371 -3383.3775 3383.3775 + 2160 6.7349958e-06 -2213.3373 -2213.3373 -3383.3972 3383.3972 + 2170 0.00020707206 -2213.3373 -2213.3373 -3383.4096 3383.4096 + 2171 0.00026470174 -2213.3373 -2213.3373 -3383.4038 3383.4038 +Loop time of 0.166176 on 1 procs for 171 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.20642055 -2213.33733513 -2213.33733853 + Force two-norm initial, final = 0.866312 0.00767077 + Force max component initial, final = 0.239549 0.000486095 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 171 171 + +Pair time (%) = 0.151045 (90.8943) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00136709 (0.822677) +Outpt time (%) = 0.00114083 (0.686521) +Other time (%) = 0.0126235 (7.59649) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2171 0 -2213.3373 -2213.3373 -3383.4057 3383.4057 + 2172 3.8364289e-08 -2213.3373 -2213.3373 -3383.4057 3383.4057 +Loop time of 0.00206709 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33733853 -2213.33733853 -2213.33733853 + Force two-norm initial, final = 0.00767077 0.00767077 + Force max component initial, final = 0.000486095 0.000486095 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00184894 (89.4464) +Neigh time (%) = 0 (0) +Comm time (%) = 1.69277e-05 (0.818916) +Outpt time (%) = 0 (0) +Other time (%) = 0.000201225 (9.73472) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2050 0 -2213.2905 -2213.2905 -3385.4857 3385.4857 + 2060 0.024866517 -2213.292 -2213.292 -3385.8899 3385.8899 + 2070 0.12856367 -2213.2988 -2213.2988 -3388.6205 3388.6205 + 2080 0.0013701182 -2213.3148 -2213.3148 -3385.1444 3385.1444 + 2090 0.0016507598 -2213.3175 -2213.3175 -3386.9226 3386.9226 + 2100 0.039521767 -2213.3196 -2213.3196 -3385.497 3385.497 + 2110 0.1889995 -2213.3311 -2213.3311 -3382.4598 3382.4598 + 2120 0.001589989 -2213.3318 -2213.3318 -3384.1324 3384.1324 + 2130 0.017933497 -2213.3328 -2213.3328 -3383.6687 3383.6687 + 2140 0.0054005369 -2213.334 -2213.334 -3383.715 3383.715 + 2150 0.0027041465 -2213.3342 -2213.3342 -3383.7285 3383.7285 + 2160 0.020018239 -2213.3354 -2213.3354 -3383.423 3383.423 + 2170 0.0096512154 -2213.3372 -2213.3372 -3383.3192 3383.3192 + 2180 3.1747412e-05 -2213.3372 -2213.3372 -3383.3697 3383.3697 + 2190 1.0424964e-06 -2213.3372 -2213.3372 -3383.411 3383.411 + 2200 0.00013536919 -2213.3372 -2213.3372 -3383.4022 3383.4022 + 2210 0.00086381013 -2213.3373 -2213.3373 -3383.3997 3383.3997 + 2213 0.001340545 -2213.3373 -2213.3373 -3383.3883 3383.3883 +Loop time of 0.158593 on 1 procs for 163 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29054963 -2213.33730753 -2213.33732022 + Force two-norm initial, final = 0.574041 0.00992459 + Force max component initial, final = 0.0611461 0.000760176 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 163 163 + +Pair time (%) = 0.143828 (90.6901) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00129509 (0.816612) +Outpt time (%) = 0.00107074 (0.675148) +Other time (%) = 0.012399 (7.8181) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2213 0 -2213.3373 -2213.3373 -3383.3975 3383.3975 + 2214 6.4220584e-08 -2213.3373 -2213.3373 -3383.3975 3383.3975 +Loop time of 0.0020709 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33732022 -2213.33732022 -2213.33732022 + Force two-norm initial, final = 0.00992459 0.00992459 + Force max component initial, final = 0.000760176 0.000760176 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00186205 (89.9148) +Neigh time (%) = 0 (0) +Comm time (%) = 1.52588e-05 (0.736818) +Outpt time (%) = 0 (0) +Other time (%) = 0.000193596 (9.34838) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 1950 0 -2213.2565 -2213.2565 -3397.7829 3397.7829 + 1960 0.040506504 -2213.2588 -2213.2588 -3396.7688 3396.7688 + 1970 0.2394881 -2213.2706 -2213.2706 -3387.8722 3387.8722 + 1980 0.49345765 -2213.2966 -2213.2966 -3388.9512 3388.9512 + 1990 0.00029134554 -2213.3162 -2213.3162 -3385.5908 3385.5908 + 2000 0.043013354 -2213.3185 -2213.3185 -3385.1356 3385.1356 + 2010 0.16643959 -2213.3296 -2213.3296 -3382.2852 3382.2852 + 2020 0.030629454 -2213.3316 -2213.3316 -3384.4515 3384.4515 + 2030 0.00014376353 -2213.3331 -2213.3331 -3383.907 3383.907 + 2040 0.007819578 -2213.3335 -2213.3335 -3383.7675 3383.7675 + 2050 0.039034592 -2213.3359 -2213.3359 -3383.276 3383.276 + 2060 0.00036472922 -2213.336 -2213.336 -3383.5288 3383.5288 + 2070 0.0052435844 -2213.3363 -2213.3363 -3383.4697 3383.4697 + 2080 8.2945575e-05 -2213.3373 -2213.3373 -3383.4046 3383.4046 + 2090 0.0003900523 -2213.3373 -2213.3373 -3383.4014 3383.4014 + 2100 0.00010993361 -2213.3373 -2213.3373 -3383.4025 3383.4025 + 2110 3.1948586e-05 -2213.3373 -2213.3373 -3383.4027 3383.4027 + 2115 0.00012021529 -2213.3373 -2213.3373 -3383.4019 3383.4019 +Loop time of 0.158331 on 1 procs for 165 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.25647359 -2213.33730387 -2213.33730537 + Force two-norm initial, final = 0.728571 0.00995536 + Force max component initial, final = 0.0742721 0.000711315 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 165 165 + +Pair time (%) = 0.145114 (91.6526) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00130916 (0.826848) +Outpt time (%) = 0.00107002 (0.675814) +Other time (%) = 0.0108373 (6.84473) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2115 0 -2213.3373 -2213.3373 -3383.4027 3383.4027 + 2116 6.4619318e-08 -2213.3373 -2213.3373 -3383.4027 3383.4027 +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 = + -2213.33730537 -2213.33730537 -2213.33730537 + Force two-norm initial, final = 0.00995536 0.00995536 + Force max component initial, final = 0.000711315 0.000711315 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185704 (89.9319) +Neigh time (%) = 0 (0) +Comm time (%) = 1.62125e-05 (0.785129) +Outpt time (%) = 0 (0) +Other time (%) = 0.000191689 (9.28299) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2000 0 -2213.2902 -2213.2902 -3394.6352 3394.6352 + 2010 0.015879888 -2213.2912 -2213.2912 -3393.9014 3393.9014 + 2020 0.1607254 -2213.2987 -2213.2987 -3387.7948 3387.7948 + 2030 0.38894102 -2213.3223 -2213.3223 -3386.7467 3386.7467 + 2040 0.0001599369 -2213.3302 -2213.3302 -3385.5048 3385.5048 + 2050 0.020043738 -2213.3312 -2213.3312 -3383.5996 3383.5996 + 2060 0.0074668086 -2213.3316 -2213.3316 -3384.1366 3384.1366 + 2070 0.038310662 -2213.334 -2213.334 -3383.0872 3383.0872 + 2080 2.1325365e-05 -2213.3354 -2213.3354 -3383.5773 3383.5773 + 2090 0.0034632109 -2213.3356 -2213.3356 -3383.5753 3383.5753 + 2100 0.01667728 -2213.3367 -2213.3367 -3383.3739 3383.3739 + 2110 0.00017332052 -2213.3367 -2213.3367 -3383.4761 3383.4761 + 2120 0.0024815606 -2213.3369 -2213.3369 -3383.4354 3383.4354 + 2130 4.4808433e-05 -2213.3373 -2213.3373 -3383.4105 3383.4105 + 2140 0.00014486296 -2213.3373 -2213.3373 -3383.4004 3383.4004 + 2150 5.1941141e-05 -2213.3373 -2213.3373 -3383.3963 3383.3963 + 2159 1.2020954e-05 -2213.3373 -2213.3373 -3383.3961 3383.3961 +Loop time of 0.153497 on 1 procs for 159 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.2902385 -2213.33734299 -2213.33734318 + Force two-norm initial, final = 0.448253 0.00743272 + Force max component initial, final = 0.0537995 0.000485702 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 159 159 + +Pair time (%) = 0.140286 (91.3936) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00128794 (0.839064) +Outpt time (%) = 0.000988245 (0.64382) +Other time (%) = 0.0109344 (7.1235) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2159 0 -2213.3373 -2213.3373 -3383.3962 3383.3962 + 2160 3.6020094e-08 -2213.3373 -2213.3373 -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 = + -2213.33734318 -2213.33734318 -2213.33734318 + Force two-norm initial, final = 0.00743272 0.00743272 + Force max component initial, final = 0.000485702 0.000485702 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00197911 (90.0814) +Neigh time (%) = 0 (0) +Comm time (%) = 2.02656e-05 (0.922409) +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 = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2050 0 -2213.29 -2213.29 -3393.8152 3393.8152 + 2060 0.016724271 -2213.291 -2213.291 -3393.1887 3393.1887 + 2070 0.17198414 -2213.299 -2213.299 -3387.9014 3387.9014 + 2080 0.39037249 -2213.3222 -2213.3222 -3385.8897 3385.8897 + 2090 0.00012587607 -2213.33 -2213.33 -3385.4703 3385.4703 + 2100 4.2610106e-05 -2213.3308 -2213.3308 -3384.0606 3384.0606 + 2110 0.0074153598 -2213.3312 -2213.3312 -3384.2263 3384.2263 + 2120 0.04245497 -2213.3338 -2213.3338 -3383.2847 3383.2847 + 2130 0.0016008389 -2213.3366 -2213.3366 -3383.3461 3383.3461 + 2140 0.0020527926 -2213.3367 -2213.3367 -3383.4347 3383.4347 + 2150 1.823619e-05 -2213.3372 -2213.3372 -3383.5102 3383.5102 + 2160 0.00012380578 -2213.3372 -2213.3372 -3383.4027 3383.4027 + 2170 0.0011065283 -2213.3373 -2213.3373 -3383.3736 3383.3736 + 2180 6.4486143e-06 -2213.3373 -2213.3373 -3383.4108 3383.4108 + 2190 0.00020049891 -2213.3373 -2213.3373 -3383.3988 3383.3988 + 2200 0.0011707899 -2213.3373 -2213.3373 -3383.3834 3383.3834 + 2210 2.3298176e-06 -2213.3374 -2213.3374 -3383.3922 3383.3922 + 2212 6.5112381e-06 -2213.3374 -2213.3374 -3383.3942 3383.3942 +Loop time of 0.156413 on 1 procs for 162 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29001156 -2213.33737777 -2213.33737789 + Force two-norm initial, final = 0.458918 0.00373476 + Force max component initial, final = 0.0754693 0.000259341 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 162 162 + +Pair time (%) = 0.142739 (91.2578) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00130677 (0.835462) +Outpt time (%) = 0.00107312 (0.686082) +Other time (%) = 0.0112941 (7.2207) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2212 0 -2213.3374 -2213.3374 -3383.3942 3383.3942 + 2213 9.0944041e-09 -2213.3374 -2213.3374 -3383.3942 3383.3942 +Loop time of 0.00206614 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737789 -2213.33737789 -2213.33737789 + Force two-norm initial, final = 0.00373476 0.00373476 + Force max component initial, final = 0.000259341 0.000259341 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00184774 (89.43) +Neigh time (%) = 0 (0) +Comm time (%) = 1.69277e-05 (0.819294) +Outpt time (%) = 0 (0) +Other time (%) = 0.000201464 (9.75075) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2000 0 -2213.2798 -2213.2798 -3389.2266 3389.2266 + 2010 0.015287374 -2213.2807 -2213.2807 -3389.1731 3389.1731 + 2020 0.12719165 -2213.2872 -2213.2872 -3388.2843 3388.2843 + 2030 0.39437478 -2213.3089 -2213.3089 -3383.5969 3383.5969 + 2040 0.1062949 -2213.3342 -2213.3342 -3381.9908 3381.9908 + 2050 0.00013239722 -2213.3351 -2213.3351 -3383.1289 3383.1289 + 2060 0.0058314991 -2213.3354 -2213.3354 -3383.4539 3383.4539 + 2070 0.020230399 -2213.3366 -2213.3366 -3383.2446 3383.2446 + 2080 9.4351858e-05 -2213.3371 -2213.3371 -3383.8896 3383.8896 + 2090 9.0990323e-05 -2213.3372 -2213.3372 -3383.3957 3383.3957 + 2100 0.0011842081 -2213.3372 -2213.3372 -3383.5394 3383.5394 + 2110 0.00010201123 -2213.3373 -2213.3373 -3383.4133 3383.4133 + 2120 1.7303358e-06 -2213.3373 -2213.3373 -3383.3949 3383.3949 + 2130 0.00013200108 -2213.3374 -2213.3374 -3383.4241 3383.4241 + 2132 0.00020637247 -2213.3374 -2213.3374 -3383.4025 3383.4025 +Loop time of 0.127275 on 1 procs for 132 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.27981778 -2213.33735867 -2213.33736105 + Force two-norm initial, final = 0.442343 0.00621834 + Force max component initial, final = 0.046303 0.000534912 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 132 132 + +Pair time (%) = 0.116259 (91.345) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00105691 (0.830414) +Outpt time (%) = 0.000874281 (0.686923) +Other time (%) = 0.00908446 (7.13767) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2132 0 -2213.3374 -2213.3374 -3383.4039 3383.4039 + 2133 2.5211464e-08 -2213.3374 -2213.3374 -3383.4039 3383.4039 +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 = + -2213.33736105 -2213.33736105 -2213.33736105 + Force two-norm initial, final = 0.00621834 0.00621834 + Force max component initial, final = 0.000534912 0.000534912 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00184584 (88.9578) +Neigh time (%) = 0 (0) +Comm time (%) = 1.69277e-05 (0.815811) +Outpt time (%) = 0 (0) +Other time (%) = 0.000212193 (10.2264) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2050 0 -2213.2902 -2213.2902 -3394.0514 3394.0514 + 2060 0.016521286 -2213.2911 -2213.2911 -3393.391 3393.391 + 2070 0.15172671 -2213.2988 -2213.2988 -3388.054 3388.054 + 2080 0.43501419 -2213.3225 -2213.3225 -3385.506 3385.506 + 2090 0.145329 -2213.3311 -2213.3311 -3382.6755 3382.6755 + 2100 0.0003184491 -2213.3333 -2213.3333 -3382.9655 3382.9655 + 2110 0.01382013 -2213.3341 -2213.3341 -3381.9062 3381.9062 + 2120 0.04761732 -2213.3369 -2213.3369 -3382.9424 3382.9424 + 2130 0.00017456703 -2213.3368 -2213.3368 -3383.8465 3383.8465 + 2140 0.0051783429 -2213.3371 -2213.3371 -3383.7574 3383.7574 + 2150 0.00022324228 -2213.3373 -2213.3373 -3383.4658 3383.4658 + 2159 7.5634761e-05 -2213.3374 -2213.3374 -3383.4567 3383.4567 +Loop time of 0.108775 on 1 procs for 109 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29017544 -2213.33734953 -2213.33735054 + Force two-norm initial, final = 0.457325 0.00971846 + Force max component initial, final = 0.0722144 0.00139611 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 109 109 + +Pair time (%) = 0.096662 (88.8641) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000888109 (0.816463) +Outpt time (%) = 0.000663996 (0.61043) +Other time (%) = 0.010561 (9.70901) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2159 0 -2213.3374 -2213.3374 -3383.4572 3383.4572 + 2160 6.1580588e-08 -2213.3374 -2213.3374 -3383.4572 3383.4572 +Loop time of 0.00225902 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33735054 -2213.33735054 -2213.33735054 + Force two-norm initial, final = 0.00971846 0.00971846 + Force max component initial, final = 0.00139611 0.00139611 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00198412 (87.8311) +Neigh time (%) = 0 (0) +Comm time (%) = 1.62125e-05 (0.717678) +Outpt time (%) = 0 (0) +Other time (%) = 0.000258684 (11.4512) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2100 0 -2213.2888 -2213.2888 -3392.2863 3392.2863 + 2110 0.018351787 -2213.2899 -2213.2899 -3391.8863 3391.8863 + 2120 0.16673959 -2213.2983 -2213.2983 -3388.463 3388.463 + 2130 0.44746811 -2213.3222 -2213.3222 -3384.0419 3384.0419 + 2140 0.10973082 -2213.3307 -2213.3307 -3381.8882 3381.8882 + 2150 0.00027283756 -2213.3333 -2213.3333 -3382.6679 3382.6679 + 2160 0.013362251 -2213.3341 -2213.3341 -3382.0389 3382.0389 + 2170 0.047242147 -2213.3369 -2213.3369 -3382.8151 3382.8151 + 2180 0.00014951522 -2213.3368 -2213.3368 -3383.8073 3383.8073 + 2190 0.0051231429 -2213.3371 -2213.3371 -3383.8024 3383.8024 + 2200 0.0001228109 -2213.3373 -2213.3373 -3383.4663 3383.4663 + 2208 4.8713947e-05 -2213.3373 -2213.3373 -3383.4582 3383.4582 +Loop time of 0.106915 on 1 procs for 108 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.28880437 -2213.33734898 -2213.33734974 + Force two-norm initial, final = 0.481723 0.00993599 + Force max component initial, final = 0.0941874 0.00138326 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 108 108 + +Pair time (%) = 0.0954754 (89.3003) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000880003 (0.823087) +Outpt time (%) = 0.000665188 (0.622165) +Other time (%) = 0.00989437 (9.25443) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2208 0 -2213.3373 -2213.3373 -3383.4585 3383.4585 + 2209 6.4368123e-08 -2213.3373 -2213.3373 -3383.4585 3383.4585 +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 = + -2213.33734974 -2213.33734974 -2213.33734974 + Force two-norm initial, final = 0.00993599 0.00993599 + Force max component initial, final = 0.00138326 0.00138326 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00184917 (87.019) +Neigh time (%) = 0 (0) +Comm time (%) = 1.52588e-05 (0.718052) +Outpt time (%) = 0 (0) +Other time (%) = 0.000260592 (12.263) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2050 0 -2213.2721 -2213.2721 -3386.4848 3386.4848 + 2060 0.01160423 -2213.2728 -2213.2728 -3386.562 3386.562 + 2070 0.11206977 -2213.2788 -2213.2788 -3386.8284 3386.8284 + 2080 0.52404171 -2213.3065 -2213.3065 -3380.6879 3380.6879 + 2090 0.037010174 -2213.3344 -2213.3344 -3383.6935 3383.6935 + 2100 3.9092643e-05 -2213.3351 -2213.3351 -3384.2058 3384.2058 + 2110 0.0052817627 -2213.3354 -2213.3354 -3384.5542 3384.5542 + 2120 0.022382237 -2213.3368 -2213.3368 -3383.2747 3383.2747 + 2130 7.3895599e-05 -2213.3371 -2213.3371 -3383.276 3383.276 + 2140 0.0010277598 -2213.3371 -2213.3371 -3383.5065 3383.5065 + 2150 0.00022229952 -2213.3373 -2213.3373 -3383.5876 3383.5876 + 2160 0.00015187752 -2213.3373 -2213.3373 -3383.3892 3383.3892 + 2168 0.00042712318 -2213.3373 -2213.3373 -3383.4033 3383.4033 +Loop time of 0.116941 on 1 procs for 118 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.27206662 -2213.33733043 -2213.33733486 + Force two-norm initial, final = 0.382241 0.00862234 + Force max component initial, final = 0.0342369 0.000661753 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 118 118 + +Pair time (%) = 0.104205 (89.1092) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000966072 (0.826119) +Outpt time (%) = 0.000736237 (0.62958) +Other time (%) = 0.0110335 (9.43513) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2168 0 -2213.3373 -2213.3373 -3383.4063 3383.4063 + 2169 4.8472921e-08 -2213.3373 -2213.3373 -3383.4063 3383.4063 +Loop time of 0.00209212 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33733486 -2213.33733486 -2213.33733486 + Force two-norm initial, final = 0.00862234 0.00862234 + Force max component initial, final = 0.000661753 0.000661753 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185084 (88.4672) +Neigh time (%) = 0 (0) +Comm time (%) = 1.5974e-05 (0.763533) +Outpt time (%) = 0 (0) +Other time (%) = 0.000225306 (10.7692) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2100 0 -2213.2998 -2213.2998 -3387.8305 3387.8305 + 2110 0.019250577 -2213.3009 -2213.3009 -3387.7081 3387.7081 + 2120 0.11643434 -2213.3073 -2213.3073 -3386.4826 3386.4826 + 2130 0.29024523 -2213.3217 -2213.3217 -3383.7253 3383.7253 + 2140 0.32602972 -2213.334 -2213.334 -3380.6174 3380.6174 + 2150 0.00024100236 -2213.3355 -2213.3355 -3382.9846 3382.9846 + 2160 0.0066576558 -2213.3359 -2213.3359 -3383.0472 3383.0472 + 2170 0.020980789 -2213.337 -2213.337 -3383.1393 3383.1393 + 2180 0.00017338975 -2213.337 -2213.337 -3383.3244 3383.3244 + 2190 0.0011505825 -2213.3371 -2213.3371 -3383.381 3383.381 + 2200 0.00020950687 -2213.3373 -2213.3373 -3383.4158 3383.4158 + 2210 0.00019551294 -2213.3373 -2213.3373 -3383.3981 3383.3981 + 2220 0.00064855781 -2213.3373 -2213.3373 -3383.4007 3383.4007 + 2224 0.0011824862 -2213.3374 -2213.3374 -3383.3651 3383.3651 +Loop time of 0.124166 on 1 procs for 124 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29978933 -2213.33733555 -2213.33735038 + Force two-norm initial, final = 0.501882 0.00838399 + Force max component initial, final = 0.0831584 0.000680969 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 124 124 + +Pair time (%) = 0.110826 (89.2561) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00101423 (0.816836) +Outpt time (%) = 0.000810146 (0.65247) +Other time (%) = 0.0115159 (9.27456) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2224 0 -2213.3374 -2213.3374 -3383.3732 3383.3732 + 2225 4.5830012e-08 -2213.3374 -2213.3374 -3383.3732 3383.3732 +Loop time of 0.00209999 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33735038 -2213.33735038 -2213.33735038 + Force two-norm initial, final = 0.00838399 0.00838399 + Force max component initial, final = 0.000680969 0.000680969 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00184894 (88.045) +Neigh time (%) = 0 (0) +Comm time (%) = 1.69277e-05 (0.806085) +Outpt time (%) = 0 (0) +Other time (%) = 0.000234127 (11.149) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2150 0 -2213.2996 -2213.2996 -3383.6945 3383.6945 + 2160 0.021937088 -2213.3009 -2213.3009 -3384.2223 3384.2223 + 2170 0.11383147 -2213.3072 -2213.3072 -3387.7618 3387.7618 + 2180 0.2916579 -2213.3223 -2213.3223 -3381.8602 3381.8602 + 2190 0.10387698 -2213.3342 -2213.3342 -3382.4392 3382.4392 + 2200 0.01250602 -2213.335 -2213.335 -3382.1049 3382.1049 + 2210 0.0017422286 -2213.336 -2213.336 -3382.066 3382.066 + 2220 0.0030460985 -2213.3368 -2213.3368 -3383.6807 3383.6807 + 2230 0.0061309161 -2213.337 -2213.337 -3383.7329 3383.7329 + 2240 7.4538963e-06 -2213.3372 -2213.3372 -3383.5244 3383.5244 + 2250 0.00046635195 -2213.3372 -2213.3372 -3383.3277 3383.3277 + 2260 0.0018328018 -2213.3373 -2213.3373 -3383.1554 3383.1554 + 2270 0.00055143949 -2213.3373 -2213.3373 -3383.1301 3383.1301 + 2273 0.0013277379 -2213.3374 -2213.3374 -3383.3847 3383.3847 +Loop time of 0.122513 on 1 procs for 123 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.2995822 -2213.3373738 -2213.33737864 + Force two-norm initial, final = 0.539456 0.00478275 + Force max component initial, final = 0.0621745 0.000575593 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 123 123 + +Pair time (%) = 0.108962 (88.9388) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000967979 (0.790103) +Outpt time (%) = 0.000810862 (0.661857) +Other time (%) = 0.0117726 (9.60929) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2273 0 -2213.3374 -2213.3374 -3383.3938 3383.3938 + 2274 1.4914366e-08 -2213.3374 -2213.3374 -3383.3938 3383.3938 +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 = + -2213.33737864 -2213.33737864 -2213.33737864 + Force two-norm initial, final = 0.00478275 0.00478275 + Force max component initial, final = 0.000575593 0.000575593 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00184965 (88.2092) +Neigh time (%) = 0 (0) +Comm time (%) = 1.66893e-05 (0.795907) +Outpt time (%) = 0 (0) +Other time (%) = 0.000230551 (10.9949) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2100 0 -2213.292 -2213.292 -3387.1766 3387.1766 + 2110 0.010800314 -2213.2926 -2213.2926 -3387.111 3387.111 + 2120 0.090877514 -2213.2977 -2213.2977 -3386.5093 3386.5093 + 2130 0.39481638 -2213.3181 -2213.3181 -3383.0079 3383.0079 + 2140 0.044723699 -2213.3329 -2213.3329 -3383.6268 3383.6268 + 2150 0.021403254 -2213.3354 -2213.3354 -3383.1378 3383.1378 + 2160 0.01167144 -2213.337 -2213.337 -3383.3276 3383.3276 + 2170 0.00065968464 -2213.3372 -2213.3372 -3383.2825 3383.2825 + 2180 0.0027682418 -2213.3373 -2213.3373 -3383.39 3383.39 + 2190 0.0019161522 -2213.3373 -2213.3373 -3383.2181 3383.2181 + 2200 0.00051698283 -2213.3373 -2213.3373 -3383.3569 3383.3569 + 2210 7.2733909e-05 -2213.3374 -2213.3374 -3383.4196 3383.4196 + 2212 0.00011071912 -2213.3374 -2213.3374 -3383.404 3383.404 +Loop time of 0.111091 on 1 procs for 112 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29197485 -2213.33737935 -2213.33738016 + Force two-norm initial, final = 0.371787 0.00591846 + Force max component initial, final = 0.0378453 0.000558599 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 112 112 + +Pair time (%) = 0.0989783 (89.0967) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000903606 (0.813394) +Outpt time (%) = 0.000733137 (0.659943) +Other time (%) = 0.0104759 (9.43) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2212 0 -2213.3374 -2213.3374 -3383.4048 3383.4048 + 2213 2.283846e-08 -2213.3374 -2213.3374 -3383.4048 3383.4048 +Loop time of 0.00211811 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738016 -2213.33738016 -2213.33738016 + Force two-norm initial, final = 0.00591846 0.00591846 + Force max component initial, final = 0.000558599 0.000558599 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00184989 (87.3368) +Neigh time (%) = 0 (0) +Comm time (%) = 1.40667e-05 (0.664115) +Outpt time (%) = 0 (0) +Other time (%) = 0.000254154 (11.9991) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2150 0 -2213.2897 -2213.2897 -3388.0823 3388.0823 + 2160 0.0069379857 -2213.2901 -2213.2901 -3388.0453 3388.0453 + 2170 0.065747271 -2213.2938 -2213.2938 -3387.6283 3387.6283 + 2180 0.35719418 -2213.3122 -2213.3122 -3383.204 3383.204 + 2190 0.020339528 -2213.336 -2213.336 -3382.2439 3382.2439 + 2200 0.0051676363 -2213.337 -2213.337 -3382.9219 3382.9219 + 2210 0.0034248603 -2213.3372 -2213.3372 -3383.6222 3383.6222 + 2220 0.00070386859 -2213.3372 -2213.3372 -3383.2459 3383.2459 + 2230 0.0015534483 -2213.3373 -2213.3373 -3383.3935 3383.3935 + 2240 0.00035298918 -2213.3374 -2213.3374 -3383.3677 3383.3677 + 2250 6.9725924e-05 -2213.3374 -2213.3374 -3383.4171 3383.4171 + 2255 0.00018330563 -2213.3374 -2213.3374 -3383.4062 3383.4062 +Loop time of 0.104317 on 1 procs for 105 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.28972983 -2213.3373603 -2213.33736246 + Force two-norm initial, final = 0.295984 0.00642972 + Force max component initial, final = 0.0346466 0.000567773 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 105 105 + +Pair time (%) = 0.0932455 (89.3867) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0008533 (0.817988) +Outpt time (%) = 0.000669718 (0.642003) +Other time (%) = 0.00954843 (9.15328) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2255 0 -2213.3374 -2213.3374 -3383.4075 3383.4075 + 2256 2.6954621e-08 -2213.3374 -2213.3374 -3383.4075 3383.4075 +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 = + -2213.33736246 -2213.33736246 -2213.33736246 + Force two-norm initial, final = 0.00642972 0.00642972 + Force max component initial, final = 0.000567773 0.000567773 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.0018599 (87.3572) +Neigh time (%) = 0 (0) +Comm time (%) = 1.66893e-05 (0.783875) +Outpt time (%) = 0 (0) +Other time (%) = 0.000252485 (11.8589) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2200 0 -2213.2777 -2213.2777 -3383.074 3383.074 + 2210 0.020160161 -2213.2789 -2213.2789 -3383.8316 3383.8316 + 2220 0.12400929 -2213.2858 -2213.2858 -3389.0623 3389.0623 + 2230 0.43801686 -2213.3078 -2213.3078 -3379.9894 3379.9894 + 2240 0.25021394 -2213.3345 -2213.3345 -3378.6703 3378.6703 + 2250 0.00013857961 -2213.3357 -2213.3357 -3382.3982 3382.3982 + 2260 0.0040471878 -2213.3359 -2213.3359 -3383.8545 3383.8545 + 2270 0.017093404 -2213.3368 -2213.3368 -3383.1653 3383.1653 + 2280 9.1015047e-05 -2213.3372 -2213.3372 -3383.6075 3383.6075 + 2290 0.0015564935 -2213.3373 -2213.3373 -3383.2802 3383.2802 + 2300 0.00022532206 -2213.3373 -2213.3373 -3383.4011 3383.4011 +Loop time of 0.103723 on 1 procs for 100 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.27772941 -2213.33733558 -2213.33733876 + Force two-norm initial, final = 0.513609 0.00982421 + Force max component initial, final = 0.122737 0.00106228 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 100 100 + +Pair time (%) = 0.0894122 (86.2028) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000798702 (0.770034) +Outpt time (%) = 0.000597239 (0.575801) +Other time (%) = 0.0129149 (12.4513) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2300 0 -2213.3373 -2213.3373 -3383.4026 3383.4026 + 2301 6.292804e-08 -2213.3373 -2213.3373 -3383.4026 3383.4026 +Loop time of 0.00215602 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33733876 -2213.33733876 -2213.33733876 + Force two-norm initial, final = 0.00982421 0.00982421 + Force max component initial, final = 0.00106228 0.00106228 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185108 (85.8565) +Neigh time (%) = 0 (0) +Comm time (%) = 1.38283e-05 (0.64138) +Outpt time (%) = 0 (0) +Other time (%) = 0.000291109 (13.5022) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2150 0 -2213.2067 -2213.2067 -3392.9048 3392.9048 + 2160 0.048663177 -2213.2096 -2213.2096 -3392.7757 3392.7757 + 2170 0.37184033 -2213.2296 -2213.2296 -3391.6063 3391.6063 + 2180 0.93918548 -2213.2761 -2213.2761 -3383.6356 3383.6356 + 2190 0.17496251 -2213.3199 -2213.3199 -3383.1231 3383.1231 + 2200 0.041259805 -2213.3362 -2213.3362 -3382.8758 3382.8758 + 2210 0.0054051771 -2213.3361 -2213.3361 -3382.4112 3382.4112 + 2220 0.00067066431 -2213.337 -2213.337 -3383.434 3383.434 + 2230 0.002136645 -2213.3371 -2213.3371 -3383.2455 3383.2455 + 2240 0.0020224285 -2213.3373 -2213.3373 -3383.3355 3383.3355 + 2250 0.00036383317 -2213.3373 -2213.3373 -3383.4186 3383.4186 + 2260 0.00055393057 -2213.3373 -2213.3373 -3383.463 3383.463 + 2270 2.7531987e-06 -2213.3374 -2213.3374 -3383.401 3383.401 + 2280 6.513499e-05 -2213.3374 -2213.3374 -3383.3902 3383.3902 + 2286 0.00020996762 -2213.3374 -2213.3374 -3383.3935 3383.3935 +Loop time of 0.13473 on 1 procs for 136 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.20674524 -2213.33737894 -2213.33738086 + Force two-norm initial, final = 0.789627 0.00343962 + Force max component initial, final = 0.123951 0.000250644 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 136 136 + +Pair time (%) = 0.119991 (89.0605) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0011034 (0.818972) +Outpt time (%) = 0.000883818 (0.655991) +Other time (%) = 0.0127516 (9.46454) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2286 0 -2213.3374 -2213.3374 -3383.3949 3383.3949 + 2290 1.233547e-07 -2213.3374 -2213.3374 -3383.3949 3383.3949 + 2300 2.6183654e-06 -2213.3374 -2213.3374 -3383.396 3383.396 + 2310 1.9536889e-05 -2213.3374 -2213.3374 -3383.3976 3383.3976 + 2320 8.1293129e-05 -2213.3374 -2213.3374 -3383.4009 3383.4009 + 2330 2.4136368e-07 -2213.3374 -2213.3374 -3383.3954 3383.3954 + 2340 3.2451957e-06 -2213.3374 -2213.3374 -3383.3944 3383.3944 + 2350 3.0397815e-09 -2213.3374 -2213.3374 -3383.3947 3383.3947 + 2360 4.6528932e-07 -2213.3374 -2213.3374 -3383.3947 3383.3947 + 2370 2.7638038e-06 -2213.3374 -2213.3374 -3383.3948 3383.3948 + 2380 1.4554741e-10 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 2390 2.2176901e-09 -2213.3374 -2213.3374 -3383.3947 3383.3947 + 2400 1.1320291e-09 -2213.3374 -2213.3374 -3383.3945 3383.3945 + 2410 2.8315192e-10 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 2420 2.0034183e-11 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 2430 8.9366984e-12 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 2440 9.1261995e-11 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 2450 2.556784e-10 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 2460 2.0829804e-12 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 2470 2.490061e-13 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 2480 1.5766378e-13 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 2486 8.8568487e-13 -2213.3374 -2213.3374 -3383.3946 3383.3946 +Loop time of 0.197879 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2213.33738086 -2213.3373891 -2213.3373891 + Force two-norm initial, final = 0.00343962 9.81442e-07 + Force max component initial, final = 0.000250644 7.46833e-08 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.174573 (88.222) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00156713 (0.791961) +Outpt time (%) = 0.00139761 (0.706295) +Other time (%) = 0.0203414 (10.2797) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2200 0 -2213.2835 -2213.2835 -3384.5427 3384.5427 + 2210 0.017205588 -2213.2845 -2213.2845 -3384.9587 3384.9587 + 2220 0.11437076 -2213.2908 -2213.2908 -3387.8521 3387.8521 + 2230 0.38575069 -2213.3109 -2213.3109 -3383.1273 3383.1273 + 2240 0.13783876 -2213.3332 -2213.3332 -3382.3058 3382.3058 + 2250 0.013511874 -2213.3341 -2213.3341 -3382.2892 3382.2892 + 2260 0.0021971867 -2213.3355 -2213.3355 -3382.3038 3382.3038 + 2270 0.0039725857 -2213.3364 -2213.3364 -3383.7829 3383.7829 + 2280 0.00058146705 -2213.3365 -2213.3365 -3383.3974 3383.3974 + 2290 0.003361654 -2213.3367 -2213.3367 -3383.5114 3383.5114 + 2300 0.01491057 -2213.3372 -2213.3372 -3382.8886 3382.8886 + 2310 0.00066763505 -2213.3373 -2213.3373 -3383.443 3383.443 + 2320 6.0270903e-05 -2213.3373 -2213.3373 -3383.4082 3383.4082 + 2329 0.00034258569 -2213.3373 -2213.3373 -3383.392 3383.392 +Loop time of 0.130172 on 1 procs for 129 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.28349376 -2213.33733481 -2213.33733832 + Force two-norm initial, final = 0.473869 0.00789339 + Force max component initial, final = 0.0556199 0.000543757 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 129 129 + +Pair time (%) = 0.113831 (87.4466) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00103641 (0.796182) +Outpt time (%) = 0.000795126 (0.610827) +Other time (%) = 0.0145094 (11.1464) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2329 0 -2213.3373 -2213.3373 -3383.3944 3383.3944 + 2330 4.0623387e-08 -2213.3373 -2213.3373 -3383.3944 3383.3944 +Loop time of 0.002285 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33733832 -2213.33733832 -2213.33733832 + Force two-norm initial, final = 0.00789339 0.00789339 + Force max component initial, final = 0.000543757 0.000543757 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00198412 (86.8322) +Neigh time (%) = 0 (0) +Comm time (%) = 1.71661e-05 (0.751252) +Outpt time (%) = 0 (0) +Other time (%) = 0.000283718 (12.4165) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2250 0 -2213.2812 -2213.2812 -3390.7107 3390.7107 + 2260 0.049963341 -2213.2841 -2213.2841 -3389.7747 3389.7747 + 2270 0.24363688 -2213.2973 -2213.2973 -3383.0268 3383.0268 + 2280 0.34430765 -2213.3123 -2213.3123 -3389.2848 3389.2848 + 2290 0.31891449 -2213.3318 -2213.3318 -3380.8142 3380.8142 + 2300 0.045447582 -2213.3331 -2213.3331 -3382.7242 3382.7242 + 2310 0.014968381 -2213.334 -2213.334 -3383.2176 3383.2176 + 2320 0.028717399 -2213.3352 -2213.3352 -3383.0029 3383.0029 + 2330 0.00038822851 -2213.3364 -2213.3364 -3383.5106 3383.5106 + 2340 0.0025919193 -2213.3365 -2213.3365 -3383.3924 3383.3924 + 2350 0.00094531367 -2213.3368 -2213.3368 -3383.1065 3383.1065 + 2360 0.0001752908 -2213.3371 -2213.3371 -3383.4295 3383.4295 + 2370 0.0018055114 -2213.3372 -2213.3372 -3383.4428 3383.4428 + 2380 0.0002682417 -2213.3374 -2213.3374 -3383.2994 3383.2994 + 2381 0.00048772801 -2213.3374 -2213.3374 -3383.3755 3383.3755 +Loop time of 0.133261 on 1 procs for 131 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.28115227 -2213.33738094 -2213.33738789 + Force two-norm initial, final = 0.813465 0.00361304 + Force max component initial, final = 0.104009 0.000287957 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 131 131 + +Pair time (%) = 0.115791 (86.8903) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0010705 (0.803309) +Outpt time (%) = 0.000876427 (0.657676) +Other time (%) = 0.0155232 (11.6487) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2381 0 -2213.3374 -2213.3374 -3383.3788 3383.3788 + 2382 8.511271e-09 -2213.3374 -2213.3374 -3383.3788 3383.3788 +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 = + -2213.33738789 -2213.33738789 -2213.33738789 + Force two-norm initial, final = 0.00361304 0.00361304 + Force max component initial, final = 0.000287957 0.000287957 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185013 (88.95) +Neigh time (%) = 0 (0) +Comm time (%) = 1.50204e-05 (0.722146) +Outpt time (%) = 0 (0) +Other time (%) = 0.000214815 (10.3278) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2200 0 -2213.2824 -2213.2824 -3389.8226 3389.8226 + 2210 0.014816712 -2213.2833 -2213.2833 -3389.7435 3389.7435 + 2220 0.12775237 -2213.29 -2213.29 -3388.7782 3388.7782 + 2230 0.41087812 -2213.312 -2213.312 -3383.0278 3383.0278 + 2240 0.046179063 -2213.3345 -2213.3345 -3381.7519 3381.7519 + 2250 0.015158179 -2213.3356 -2213.3356 -3382.3766 3382.3766 + 2260 0.063232969 -2213.3367 -2213.3367 -3383.0341 3383.0341 + 2270 0.0006559254 -2213.3371 -2213.3371 -3383.5961 3383.5961 + 2280 0.0023729421 -2213.3372 -2213.3372 -3383.4873 3383.4873 + 2290 0.00057534047 -2213.3373 -2213.3373 -3383.5143 3383.5143 + 2300 0.00020816847 -2213.3373 -2213.3373 -3383.6115 3383.6115 + 2310 0.00068979794 -2213.3374 -2213.3374 -3383.3585 3383.3585 + 2320 7.0900535e-05 -2213.3374 -2213.3374 -3383.4109 3383.4109 + 2330 0.00018825369 -2213.3374 -2213.3374 -3383.3932 3383.3932 + 2340 7.5388335e-05 -2213.3374 -2213.3374 -3383.4457 3383.4457 + 2342 0.00055816668 -2213.3374 -2213.3374 -3383.4044 3383.4044 +Loop time of 0.140209 on 1 procs for 142 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.28238468 -2213.33737667 -2213.33738558 + Force two-norm initial, final = 0.434228 0.00649427 + Force max component initial, final = 0.0418506 0.000428099 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 142 142 + +Pair time (%) = 0.125133 (89.2472) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00114727 (0.818257) +Outpt time (%) = 0.000936031 (0.667597) +Other time (%) = 0.0129931 (9.26695) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2342 0 -2213.3374 -2213.3374 -3383.4082 3383.4082 + 2350 1.8034894e-06 -2213.3374 -2213.3374 -3383.4072 3383.4072 + 2360 9.1126333e-06 -2213.3374 -2213.3374 -3383.3978 3383.3978 + 2370 1.7707819e-05 -2213.3374 -2213.3374 -3383.3995 3383.3995 + 2380 2.4879801e-05 -2213.3374 -2213.3374 -3383.402 3383.402 + 2390 3.1623363e-06 -2213.3374 -2213.3374 -3383.3947 3383.3947 + 2400 1.910139e-05 -2213.3374 -2213.3374 -3383.394 3383.394 + 2410 4.215239e-08 -2213.3374 -2213.3374 -3383.3952 3383.3952 + 2420 5.4092582e-07 -2213.3374 -2213.3374 -3383.3948 3383.3948 + 2430 1.8837965e-06 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 2440 8.7170445e-09 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 2450 1.1149037e-08 -2213.3374 -2213.3374 -3383.3945 3383.3945 + 2460 5.8782842e-11 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 2470 2.1425366e-10 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 2480 3.1556893e-11 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 2490 1.2607784e-11 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 2500 2.1812522e-11 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 2510 2.5133747e-13 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 2520 3.281225e-12 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 2530 7.4148413e-12 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 2540 6.4863691e-12 -2213.3374 -2213.3374 -3383.3946 3383.3946 + 2542 8.8141955e-12 -2213.3374 -2213.3374 -3383.3946 3383.3946 +Loop time of 0.196106 on 1 procs for 200 steps with 511 atoms + +Minimization stats: + Stopping criterion = max iterations + Energy initial, next-to-last, final = + -2213.33738558 -2213.3373891 -2213.3373891 + Force two-norm initial, final = 0.00649427 5.01045e-07 + Force max component initial, final = 0.000428099 4.3608e-08 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 200 200 + +Pair time (%) = 0.174786 (89.1284) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00156736 (0.799242) +Outpt time (%) = 0.00139427 (0.710978) +Other time (%) = 0.0183582 (9.36137) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2250 0 -2213.2704 -2213.2704 -3394.6081 3394.6081 + 2260 0.032813865 -2213.2723 -2213.2723 -3393.9781 3393.9781 + 2270 0.14744436 -2213.2806 -2213.2806 -3388.8271 3388.8271 + 2280 0.44249487 -2213.3044 -2213.3044 -3386.4586 3386.4586 + 2290 0.28495918 -2213.3309 -2213.3309 -3381.4445 3381.4445 + 2300 0.017240225 -2213.3321 -2213.3321 -3383.2239 3383.2239 + 2310 0.0060107668 -2213.3335 -2213.3335 -3382.9934 3382.9934 + 2320 0.011489574 -2213.3358 -2213.3358 -3383.4705 3383.4705 + 2330 0.0015592635 -2213.336 -2213.336 -3383.4618 3383.4618 + 2340 0.005646181 -2213.3363 -2213.3363 -3383.4654 3383.4654 + 2350 0.035525109 -2213.3367 -2213.3367 -3382.8949 3382.8949 + 2360 0.0033150497 -2213.3373 -2213.3373 -3383.3959 3383.3959 + 2370 0.00021756583 -2213.3373 -2213.3373 -3383.402 3383.402 + 2380 0.00072522412 -2213.3373 -2213.3373 -3383.3858 3383.3858 + 2390 0.0014340069 -2213.3373 -2213.3373 -3383.321 3383.321 + 2398 0.00064568036 -2213.3374 -2213.3374 -3383.3923 3383.3923 +Loop time of 0.14304 on 1 procs for 148 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.27039946 -2213.33737582 -2213.33737909 + Force two-norm initial, final = 0.663706 0.00436042 + Force max component initial, final = 0.0613997 0.000488695 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 148 148 + +Pair time (%) = 0.130316 (91.1047) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00118375 (0.827563) +Outpt time (%) = 0.000929832 (0.65005) +Other time (%) = 0.0106103 (7.41774) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2398 0 -2213.3374 -2213.3374 -3383.3967 3383.3967 + 2399 1.2396705e-08 -2213.3374 -2213.3374 -3383.3967 3383.3967 +Loop time of 0.00208616 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737909 -2213.33737909 -2213.33737909 + Force two-norm initial, final = 0.00436042 0.00436042 + Force max component initial, final = 0.000488695 0.000488695 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00186706 (89.4971) +Neigh time (%) = 0 (0) +Comm time (%) = 1.71661e-05 (0.822857) +Outpt time (%) = 0 (0) +Other time (%) = 0.000201941 (9.68) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2300 0 -2213.2888 -2213.2888 -3395.0146 3395.0146 + 2310 0.015094294 -2213.2897 -2213.2897 -3394.1823 3394.1823 + 2320 0.13987712 -2213.2971 -2213.2971 -3387.8001 3387.8001 + 2330 0.4632369 -2213.3231 -2213.3231 -3386.4839 3386.4839 + 2340 0.1681924 -2213.3309 -2213.3309 -3383.9217 3383.9217 + 2350 0.034411154 -2213.3329 -2213.3329 -3386.3236 3386.3236 + 2360 0.001981378 -2213.3362 -2213.3362 -3386.3643 3386.3643 + 2370 0.0035423266 -2213.337 -2213.337 -3382.7535 3382.7535 + 2380 0.0057132843 -2213.3372 -2213.3372 -3382.6084 3382.6084 + 2390 4.8940499e-05 -2213.3372 -2213.3372 -3383.6864 3383.6864 + 2400 0.00039767836 -2213.3373 -2213.3373 -3383.1546 3383.1546 + 2410 0.0024105314 -2213.3373 -2213.3373 -3383.1962 3383.1962 + 2420 2.910584e-05 -2213.3374 -2213.3374 -3383.4139 3383.4139 + 2430 0.00016831163 -2213.3374 -2213.3374 -3383.3794 3383.3794 + 2438 0.00073675199 -2213.3374 -2213.3374 -3383.3538 3383.3538 +Loop time of 0.133555 on 1 procs for 138 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.28884779 -2213.33737536 -2213.33738329 + Force two-norm initial, final = 0.438112 0.00383371 + Force max component initial, final = 0.0498683 0.000359015 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 138 138 + +Pair time (%) = 0.121904 (91.2764) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00112772 (0.844387) +Outpt time (%) = 0.000873566 (0.654087) +Other time (%) = 0.00964952 (7.22513) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2438 0 -2213.3374 -2213.3374 -3383.3589 3383.3589 + 2439 9.5826858e-09 -2213.3374 -2213.3374 -3383.3589 3383.3589 +Loop time of 0.00205898 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 = 0.00383371 0.00383371 + Force max component initial, final = 0.000359015 0.000359015 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185084 (89.8912) +Neigh time (%) = 0 (0) +Comm time (%) = 1.35899e-05 (0.660028) +Outpt time (%) = 0 (0) +Other time (%) = 0.00019455 (9.44882) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2250 0 -2213.2943 -2213.2943 -3390.9182 3390.9182 + 2260 0.023910677 -2213.2957 -2213.2957 -3390.7946 3390.7946 + 2270 0.15006567 -2213.3039 -2213.3039 -3389.0103 3389.0103 + 2280 0.34947307 -2213.3213 -2213.3213 -3380.1792 3380.1792 + 2290 0.16399033 -2213.334 -2213.334 -3382.1457 3382.1457 + 2300 0.012974671 -2213.3349 -2213.3349 -3383.1617 3383.1617 + 2310 0.0027684914 -2213.3357 -2213.3357 -3383.414 3383.414 + 2320 0.0049210798 -2213.3368 -2213.3368 -3383.3528 3383.3528 + 2330 0.007298864 -2213.3369 -2213.3369 -3383.1783 3383.1783 + 2340 0.00093905434 -2213.337 -2213.337 -3383.516 3383.516 + 2350 0.0018418602 -2213.3372 -2213.3372 -3383.4281 3383.4281 + 2360 0.00064948087 -2213.3372 -2213.3372 -3383.2289 3383.2289 + 2370 0.00012181382 -2213.3372 -2213.3372 -3383.4224 3383.4224 + 2380 0.00052600637 -2213.3373 -2213.3373 -3383.3873 3383.3873 + 2389 0.002861327 -2213.3374 -2213.3374 -3383.3666 3383.3666 +Loop time of 0.133793 on 1 procs for 139 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29433425 -2213.33733375 -2213.33736716 + Force two-norm initial, final = 0.558878 0.00761367 + Force max component initial, final = 0.0743324 0.000653397 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 139 139 + +Pair time (%) = 0.122322 (91.4259) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00113678 (0.849655) +Outpt time (%) = 0.00087285 (0.652388) +Other time (%) = 0.00946188 (7.07202) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2389 0 -2213.3374 -2213.3374 -3383.3863 3383.3863 + 2390 3.779523e-08 -2213.3374 -2213.3374 -3383.3863 3383.3863 +Loop time of 0.00219393 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33736716 -2213.33736716 -2213.33736716 + Force two-norm initial, final = 0.00761367 0.00761367 + Force max component initial, final = 0.000653397 0.000653397 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00198889 (90.6542) +Neigh time (%) = 0 (0) +Comm time (%) = 1.5974e-05 (0.728103) +Outpt time (%) = 0 (0) +Other time (%) = 0.000189066 (8.61769) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2300 0 -2213.253 -2213.253 -3397.9257 3397.9257 + 2310 0.034633655 -2213.255 -2213.255 -3396.9516 3396.9516 + 2320 0.19720465 -2213.2656 -2213.2656 -3389.2289 3389.2289 + 2330 0.57256976 -2213.295 -2213.295 -3387.746 3387.746 + 2340 0.5003529 -2213.3318 -2213.3318 -3382.5941 3382.5941 + 2350 0.0002165749 -2213.3345 -2213.3345 -3384.5366 3384.5366 + 2360 0.0058751942 -2213.3348 -2213.3348 -3382.7007 3382.7007 + 2370 0.028464491 -2213.3363 -2213.3363 -3383.4369 3383.4369 + 2380 0.0016134012 -2213.3371 -2213.3371 -3382.9709 3382.9709 + 2390 2.0064515e-06 -2213.3372 -2213.3372 -3383.3664 3383.3664 + 2400 0.0002586092 -2213.3372 -2213.3372 -3383.517 3383.517 + 2409 0.0014207312 -2213.3373 -2213.3373 -3383.4001 3383.4001 +Loop time of 0.105864 on 1 procs for 109 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.25298011 -2213.33730679 -2213.33732028 + Force two-norm initial, final = 0.674703 0.00920066 + Force max component initial, final = 0.070623 0.000670016 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 109 109 + +Pair time (%) = 0.0963998 (91.06) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000882387 (0.83351) +Outpt time (%) = 0.000665188 (0.628342) +Other time (%) = 0.00791669 (7.47817) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2409 0 -2213.3373 -2213.3373 -3383.4099 3383.4099 + 2410 5.5193328e-08 -2213.3373 -2213.3373 -3383.4099 3383.4099 +Loop time of 0.00220919 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33732028 -2213.33732028 -2213.33732028 + Force two-norm initial, final = 0.00920066 0.00920066 + Force max component initial, final = 0.000670016 0.000670016 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00198531 (89.8662) +Neigh time (%) = 0 (0) +Comm time (%) = 1.5974e-05 (0.723074) +Outpt time (%) = 0 (0) +Other time (%) = 0.000207901 (9.41075) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2350 0 -2213.2129 -2213.2129 -3398.086 3398.086 + 2360 0.034107276 -2213.2149 -2213.2149 -3397.7209 3397.7209 + 2370 0.26784719 -2213.2292 -2213.2292 -3394.2762 3394.2762 + 2380 0.92347224 -2213.2772 -2213.2772 -3383.1162 3383.1162 + 2390 0.090498945 -2213.3278 -2213.3278 -3380.4269 3380.4269 + 2400 0.028190839 -2213.3361 -2213.3361 -3383.4852 3383.4852 + 2410 0.0047776873 -2213.3363 -2213.3363 -3383.1812 3383.1812 + 2420 0.01070992 -2213.3369 -2213.3369 -3383.9503 3383.9503 + 2430 8.5667087e-05 -2213.3371 -2213.3371 -3384.0352 3384.0352 + 2440 1.6866169e-05 -2213.3372 -2213.3372 -3383.3799 3383.3799 + 2450 0.00029104302 -2213.3373 -2213.3373 -3383.4461 3383.4461 + 2460 0.0014522901 -2213.3373 -2213.3373 -3383.373 3383.373 +Loop time of 0.107198 on 1 procs for 110 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.21286413 -2213.33732626 -2213.33733802 + Force two-norm initial, final = 0.66136 0.00821793 + Force max component initial, final = 0.162663 0.000697828 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 110 110 + +Pair time (%) = 0.0978131 (91.2453) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000896215 (0.836037) +Outpt time (%) = 0.000678062 (0.632533) +Other time (%) = 0.00781059 (7.28614) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2460 0 -2213.3373 -2213.3373 -3383.383 3383.383 + 2461 4.4032531e-08 -2213.3373 -2213.3373 -3383.383 3383.383 +Loop time of 0.00205684 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33733802 -2213.33733802 -2213.33733802 + Force two-norm initial, final = 0.00821793 0.00821793 + Force max component initial, final = 0.000697828 0.000697828 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185108 (89.9965) +Neigh time (%) = 0 (0) +Comm time (%) = 1.62125e-05 (0.788223) +Outpt time (%) = 0 (0) +Other time (%) = 0.000189543 (9.21525) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2300 0 -2213.321 -2213.321 -3384.186 3384.186 + 2310 0.024467859 -2213.3225 -2213.3225 -3383.9425 3383.9425 + 2320 0.094150707 -2213.3277 -2213.3277 -3382.2296 3382.2296 + 2330 0.093352346 -2213.3309 -2213.3309 -3385.4033 3385.4033 + 2340 0.00050760632 -2213.3336 -2213.3336 -3384.6726 3384.6726 + 2350 0.013522259 -2213.3347 -2213.3347 -3383.2079 3383.2079 + 2360 0.067974096 -2213.336 -2213.336 -3382.4464 3382.4464 + 2370 0.016355467 -2213.3367 -2213.3367 -3383.5392 3383.5392 + 2380 0.0015312489 -2213.3368 -2213.3368 -3383.6081 3383.6081 + 2390 0.0042051216 -2213.3369 -2213.3369 -3383.5436 3383.5436 + 2400 0.00024815126 -2213.3372 -2213.3372 -3383.3868 3383.3868 + 2410 0.0017369752 -2213.3373 -2213.3373 -3383.4066 3383.4066 + 2420 5.5023985e-05 -2213.3373 -2213.3373 -3383.4627 3383.4627 + 2425 0.0010867033 -2213.3374 -2213.3374 -3383.3787 3383.3787 +Loop time of 0.12039 on 1 procs for 125 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.3210167 -2213.3373753 -2213.33737863 + Force two-norm initial, final = 0.573053 0.00482079 + Force max component initial, final = 0.0497961 0.000356882 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 125 125 + +Pair time (%) = 0.110184 (91.5226) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000985861 (0.81889) +Outpt time (%) = 0.000800848 (0.665212) +Other time (%) = 0.00841928 (6.99334) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2425 0 -2213.3374 -2213.3374 -3383.3862 3383.3862 + 2426 1.5152508e-08 -2213.3374 -2213.3374 -3383.3862 3383.3862 +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 = + -2213.33737863 -2213.33737863 -2213.33737863 + Force two-norm initial, final = 0.00482079 0.00482079 + Force max component initial, final = 0.000356882 0.000356882 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00184298 (88.9119) +Neigh time (%) = 0 (0) +Comm time (%) = 1.90735e-05 (0.920175) +Outpt time (%) = 0 (0) +Other time (%) = 0.000210762 (10.1679) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2350 0 -2213.2884 -2213.2884 -3391.5951 3391.5951 + 2360 0.01330695 -2213.2892 -2213.2892 -3391.1058 3391.1058 + 2370 0.10490158 -2213.2947 -2213.2947 -3387.2369 3387.2369 + 2380 0.35814352 -2213.3144 -2213.3144 -3387.0168 3387.0168 + 2390 0.048589336 -2213.3329 -2213.3329 -3382.1932 3382.1932 + 2400 0.017136499 -2213.3339 -2213.3339 -3382.8334 3382.8334 + 2410 0.00056862895 -2213.3361 -2213.3361 -3383.3375 3383.3375 + 2420 0.001389637 -2213.3364 -2213.3364 -3383.5627 3383.5627 + 2430 0.00036032036 -2213.3365 -2213.3365 -3383.4673 3383.4673 + 2440 0.003311046 -2213.3367 -2213.3367 -3383.4447 3383.4447 + 2450 0.010603775 -2213.3373 -2213.3373 -3383.1704 3383.1704 + 2460 0.00027513548 -2213.3373 -2213.3373 -3383.4246 3383.4246 + 2470 6.1665807e-05 -2213.3373 -2213.3373 -3383.4085 3383.4085 + 2478 0.00032733332 -2213.3373 -2213.3373 -3383.4073 3383.4073 +Loop time of 0.125274 on 1 procs for 128 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.28840244 -2213.33732773 -2213.33733139 + Force two-norm initial, final = 0.413991 0.00897874 + Force max component initial, final = 0.0427917 0.00082199 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 128 128 + +Pair time (%) = 0.11356 (90.6493) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00103235 (0.824074) +Outpt time (%) = 0.00080514 (0.642702) +Other time (%) = 0.00987649 (7.8839) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2478 0 -2213.3373 -2213.3373 -3383.4096 3383.4096 + 2479 5.2562883e-08 -2213.3373 -2213.3373 -3383.4096 3383.4096 +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 = + -2213.33733139 -2213.33733139 -2213.33733139 + Force two-norm initial, final = 0.00897874 0.00897874 + Force max component initial, final = 0.00082199 0.00082199 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185013 (85.6512) +Neigh time (%) = 0 (0) +Comm time (%) = 1.5974e-05 (0.739514) +Outpt time (%) = 0 (0) +Other time (%) = 0.00029397 (13.6093) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2400 0 -2213.2666 -2213.2666 -3392.032 3392.032 + 2410 0.012761424 -2213.2673 -2213.2673 -3391.7484 3391.7484 + 2420 0.10765694 -2213.273 -2213.273 -3389.4176 3389.4176 + 2430 0.49569306 -2213.3005 -2213.3005 -3385.3291 3385.3291 + 2440 0.11642616 -2213.3318 -2213.3318 -3381.8712 3381.8712 + 2450 0.012768007 -2213.3326 -2213.3326 -3383.8604 3383.8604 + 2460 0.0025097827 -2213.3348 -2213.3348 -3384.3235 3384.3235 + 2470 0.0052224022 -2213.3358 -2213.3358 -3383.3856 3383.3856 + 2480 0.00088457495 -2213.336 -2213.336 -3383.6382 3383.6382 + 2490 0.00498796 -2213.3362 -2213.3362 -3383.4011 3383.4011 + 2500 0.023408503 -2213.3371 -2213.3371 -3383.4575 3383.4575 + 2510 0.0011524298 -2213.3373 -2213.3373 -3383.4053 3383.4053 + 2520 0.00011175826 -2213.3373 -2213.3373 -3383.4242 3383.4242 + 2530 0.00065041011 -2213.3373 -2213.3373 -3383.4092 3383.4092 + 2533 0.001015847 -2213.3373 -2213.3373 -3383.3969 3383.3969 +Loop time of 0.134634 on 1 procs for 133 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.26657095 -2213.33731787 -2213.33732892 + Force two-norm initial, final = 0.405049 0.00900313 + Force max component initial, final = 0.0330954 0.000679173 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 133 133 + +Pair time (%) = 0.117713 (87.4316) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00108671 (0.80716) +Outpt time (%) = 0.000876665 (0.651147) +Other time (%) = 0.0149579 (11.11) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2533 0 -2213.3373 -2213.3373 -3383.4038 3383.4038 + 2534 5.2848842e-08 -2213.3373 -2213.3373 -3383.4038 3383.4038 +Loop time of 0.00217509 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33732892 -2213.33732892 -2213.33732892 + Force two-norm initial, final = 0.00900313 0.00900313 + Force max component initial, final = 0.000679173 0.000679173 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185108 (85.1036) +Neigh time (%) = 0 (0) +Comm time (%) = 1.52588e-05 (0.701524) +Outpt time (%) = 0 (0) +Other time (%) = 0.000308752 (14.1949) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2350 0 -2213.307 -2213.307 -3381.196 3381.196 + 2360 0.018198149 -2213.308 -2213.308 -3381.5983 3381.5983 + 2370 0.15772284 -2213.3159 -2213.3159 -3384.3676 3384.3676 + 2380 0.22380299 -2213.3284 -2213.3284 -3380.9041 3380.9041 + 2390 0.00016942704 -2213.3325 -2213.3325 -3383.2668 3383.2668 + 2400 0.020802413 -2213.3336 -2213.3336 -3384.1625 3384.1625 + 2410 0.0013028372 -2213.335 -2213.335 -3383.3135 3383.3135 + 2420 0.013015059 -2213.3358 -2213.3358 -3383.3866 3383.3866 + 2430 0.0019847284 -2213.3366 -2213.3366 -3383.5298 3383.5298 + 2440 0.00069314118 -2213.3368 -2213.3368 -3383.4058 3383.4058 + 2450 0.00039868033 -2213.3369 -2213.3369 -3383.4227 3383.4227 + 2460 0.0032093345 -2213.3371 -2213.3371 -3383.4223 3383.4223 + 2470 0.00011112402 -2213.3373 -2213.3373 -3383.3953 3383.3953 + 2480 0.00012131363 -2213.3373 -2213.3373 -3383.3952 3383.3952 + 2483 0.00022347011 -2213.3373 -2213.3373 -3383.3988 3383.3988 +Loop time of 0.131515 on 1 procs for 133 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.30695675 -2213.3373403 -2213.33734322 + Force two-norm initial, final = 0.481256 0.00731288 + Force max component initial, final = 0.0519309 0.000413147 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 133 133 + +Pair time (%) = 0.117257 (89.1587) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00104475 (0.794396) +Outpt time (%) = 0.00086236 (0.655712) +Other time (%) = 0.0123508 (9.39117) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2483 0 -2213.3373 -2213.3373 -3383.4003 3383.4003 + 2484 3.4867886e-08 -2213.3373 -2213.3373 -3383.4003 3383.4003 +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 = + -2213.33734322 -2213.33734322 -2213.33734322 + Force two-norm initial, final = 0.00731288 0.00731288 + Force max component initial, final = 0.000413147 0.000413147 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185204 (87.2711) +Neigh time (%) = 0 (0) +Comm time (%) = 1.71661e-05 (0.808898) +Outpt time (%) = 0 (0) +Other time (%) = 0.000252962 (11.92) + +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: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2400 0 -2213.2979 -2213.2979 -3388.9906 3388.9906 + 2410 0.0084426292 -2213.2984 -2213.2984 -3388.8185 3388.8185 + 2420 0.081328009 -2213.3023 -2213.3023 -3387.1176 3387.1176 + 2430 0.24516946 -2213.3167 -2213.3167 -3383.3619 3383.3619 + 2440 0.0001970472 -2213.3262 -2213.3262 -3384.3365 3384.3365 + 2450 0.022161359 -2213.3274 -2213.3274 -3384.0357 3384.0357 + 2460 0.092932386 -2213.3332 -2213.3332 -3383.2719 3383.2719 + 2470 0.017749629 -2213.3343 -2213.3343 -3383.5681 3383.5681 + 2480 0.006285779 -2213.335 -2213.335 -3383.5937 3383.5937 + 2490 0.0013477037 -2213.3364 -2213.3364 -3383.531 3383.531 + 2500 0.00074640899 -2213.3366 -2213.3366 -3383.4908 3383.4908 + 2510 0.0069466584 -2213.337 -2213.337 -3383.3727 3383.3727 + 2520 1.1582236e-05 -2213.3373 -2213.3373 -3383.4123 3383.4123 + 2530 0.00028595594 -2213.3373 -2213.3373 -3383.3985 3383.3985 + 2531 0.00036222837 -2213.3373 -2213.3373 -3383.3974 3383.3974 +Loop time of 0.129197 on 1 procs for 131 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29785893 -2213.33731375 -2213.33731861 + Force two-norm initial, final = 0.327326 0.00916833 + Force max component initial, final = 0.0334636 0.000647996 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 131 131 + +Pair time (%) = 0.115847 (89.6667) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00104117 (0.805882) +Outpt time (%) = 0.000868559 (0.672275) +Other time (%) = 0.0114405 (8.8551) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2531 0 -2213.3373 -2213.3373 -3383.3999 3383.3999 + 2532 5.4806097e-08 -2213.3373 -2213.3373 -3383.3999 3383.3999 +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 = + -2213.33731861 -2213.33731861 -2213.33731861 + Force two-norm initial, final = 0.00916833 0.00916833 + Force max component initial, final = 0.000647996 0.000647996 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185394 (88.3636) +Neigh time (%) = 0 (0) +Comm time (%) = 1.5974e-05 (0.761364) +Outpt time (%) = 0 (0) +Other time (%) = 0.000228167 (10.875) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2450 0 -2213.3247 -2213.3247 -3387.0849 3387.0849 + 2460 0.0049596763 -2213.325 -2213.325 -3386.6872 3386.6872 + 2470 0.031715834 -2213.3265 -2213.3265 -3383.6498 3383.6498 + 2480 0.074223011 -2213.3307 -2213.3307 -3385.9367 3385.9367 + 2490 5.3445439e-05 -2213.3338 -2213.3338 -3384.321 3384.321 + 2500 0.0069493572 -2213.3342 -2213.3342 -3383.4163 3383.4163 + 2510 0.00079430913 -2213.3351 -2213.3351 -3383.7825 3383.7825 + 2520 0.011755342 -2213.3358 -2213.3358 -3383.5796 3383.5796 + 2530 8.7651953e-06 -2213.3366 -2213.3366 -3383.4937 3383.4937 + 2540 0.001440869 -2213.3367 -2213.3367 -3383.453 3383.453 + 2550 0.0082196325 -2213.3372 -2213.3372 -3383.3357 3383.3357 + 2560 2.4389082e-05 -2213.3373 -2213.3373 -3383.4025 3383.4025 + 2562 6.0229749e-05 -2213.3373 -2213.3373 -3383.4033 3383.4033 +Loop time of 0.111822 on 1 procs for 112 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.32469281 -2213.33730392 -2213.33730494 + Force two-norm initial, final = 0.25484 0.00990833 + Force max component initial, final = 0.0303204 0.000634633 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 112 112 + +Pair time (%) = 0.0995336 (89.0106) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000911474 (0.815111) +Outpt time (%) = 0.00074625 (0.667355) +Other time (%) = 0.0106308 (9.50693) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2562 0 -2213.3373 -2213.3373 -3383.4037 3383.4037 + 2563 6.4010272e-08 -2213.3373 -2213.3373 -3383.4037 3383.4037 +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 = + -2213.33730494 -2213.33730494 -2213.33730494 + Force two-norm initial, final = 0.00990833 0.00990833 + Force max component initial, final = 0.000634633 0.000634633 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00184512 (86.9942) +Neigh time (%) = 0 (0) +Comm time (%) = 1.71661e-05 (0.809353) +Outpt time (%) = 0 (0) +Other time (%) = 0.000258684 (12.1965) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2400 0 -2213.2993 -2213.2993 -3391.0301 3391.0301 + 2410 0.018733302 -2213.3004 -2213.3004 -3390.2773 3390.2773 + 2420 0.10268915 -2213.3057 -2213.3057 -3384.3549 3384.3549 + 2430 0.26376759 -2213.3202 -2213.3202 -3386.1706 3386.1706 + 2440 0.00042950617 -2213.329 -2213.329 -3385.6878 3385.6878 + 2450 0.0210244 -2213.3304 -2213.3304 -3382.8805 3382.8805 + 2460 0.00061661433 -2213.3344 -2213.3344 -3383.2526 3383.2526 + 2470 0.023277693 -2213.3354 -2213.3354 -3383.2371 3383.2371 + 2480 0.0056987773 -2213.3358 -2213.3358 -3383.6519 3383.6519 + 2490 0.0087292337 -2213.3367 -2213.3367 -3383.4883 3383.4883 + 2500 0.00073696799 -2213.3368 -2213.3368 -3383.4502 3383.4502 + 2510 0.0057869684 -2213.3371 -2213.3371 -3383.3831 3383.3831 + 2520 3.8643816e-05 -2213.3373 -2213.3373 -3383.4028 3383.4028 + 2523 0.00011095915 -2213.3373 -2213.3373 -3383.4011 3383.4011 +Loop time of 0.124337 on 1 procs for 123 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29931474 -2213.33732022 -2213.33732144 + Force two-norm initial, final = 0.498682 0.00912885 + Force max component initial, final = 0.0454501 0.000582994 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 123 123 + +Pair time (%) = 0.108481 (87.2477) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000993967 (0.799414) +Outpt time (%) = 0.000795841 (0.640068) +Other time (%) = 0.014066 (11.3128) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2523 0 -2213.3373 -2213.3373 -3383.4019 3383.4019 + 2524 5.4335206e-08 -2213.3373 -2213.3373 -3383.4019 3383.4019 +Loop time of 0.00216508 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33732144 -2213.33732144 -2213.33732144 + Force two-norm initial, final = 0.00912885 0.00912885 + Force max component initial, final = 0.000582994 0.000582994 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185728 (85.7835) +Neigh time (%) = 0 (0) +Comm time (%) = 1.5974e-05 (0.737804) +Outpt time (%) = 0 (0) +Other time (%) = 0.000291824 (13.4787) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2450 0 -2213.2814 -2213.2814 -3378.0783 3378.0783 + 2460 0.037242125 -2213.2836 -2213.2836 -3379.6885 3379.6885 + 2470 0.16563735 -2213.2928 -2213.2928 -3390.8128 3390.8128 + 2480 0.37303416 -2213.31 -2213.31 -3375.5365 3375.5365 + 2490 0.1766799 -2213.3326 -2213.3326 -3382.669 3382.669 + 2500 0.024395431 -2213.3331 -2213.3331 -3382.9616 3382.9616 + 2510 0.011169354 -2213.3346 -2213.3346 -3383.5642 3383.5642 + 2520 0.0042651717 -2213.3349 -2213.3349 -3383.174 3383.174 + 2530 0.013249997 -2213.3356 -2213.3356 -3383.3959 3383.3959 + 2540 0.011354294 -2213.3366 -2213.3366 -3383.4448 3383.4448 + 2550 0.0017861798 -2213.3367 -2213.3367 -3383.5282 3383.5282 + 2560 0.0063448218 -2213.337 -2213.337 -3383.1302 3383.1302 + 2570 0.00021502392 -2213.3371 -2213.3371 -3383.2087 3383.2087 + 2580 3.5939442e-05 -2213.3372 -2213.3372 -3383.4895 3383.4895 + 2590 0.0003655778 -2213.3372 -2213.3372 -3383.3583 3383.3583 + 2600 0.0020506319 -2213.3373 -2213.3373 -3383.2734 3383.2734 + 2610 5.0459237e-05 -2213.3374 -2213.3374 -3383.3241 3383.3241 + 2612 0.0001121807 -2213.3374 -2213.3374 -3383.3616 3383.3616 +Loop time of 0.161647 on 1 procs for 162 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.28141777 -2213.33736896 -2213.33737048 + Force two-norm initial, final = 0.70445 0.0088213 + Force max component initial, final = 0.0836465 0.000662398 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 162 162 + +Pair time (%) = 0.143495 (88.7704) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00131202 (0.811657) +Outpt time (%) = 0.00108552 (0.671538) +Other time (%) = 0.0157547 (9.74637) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2612 0 -2213.3374 -2213.3374 -3383.3623 3383.3623 + 2613 5.0735706e-08 -2213.3374 -2213.3374 -3383.3623 3383.3623 +Loop time of 0.00220108 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737048 -2213.33737048 -2213.33737048 + Force two-norm initial, final = 0.0088213 0.0088213 + Force max component initial, final = 0.000662398 0.000662398 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00184894 (84.0013) +Neigh time (%) = 0 (0) +Comm time (%) = 1.69277e-05 (0.769064) +Outpt time (%) = 0 (0) +Other time (%) = 0.000335217 (15.2296) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2500 0 -2213.3154 -2213.3154 -3385.0974 3385.0974 + 2510 0.017573024 -2213.3164 -2213.3164 -3385.0982 3385.0982 + 2520 0.12574863 -2213.3232 -2213.3232 -3384.6547 3384.6547 + 2530 0.17507537 -2213.3317 -2213.3317 -3379.4097 3379.4097 + 2540 0.12429828 -2213.3335 -2213.3335 -3384.2829 3384.2829 + 2550 0.030224501 -2213.3349 -2213.3349 -3383.9206 3383.9206 + 2560 0.015081035 -2213.3366 -2213.3366 -3383.189 3383.189 + 2570 0.00073241862 -2213.3369 -2213.3369 -3383.3803 3383.3803 + 2580 0.004085094 -2213.3371 -2213.3371 -3383.5974 3383.5974 + 2590 0.00081068422 -2213.3373 -2213.3373 -3383.196 3383.196 + 2600 0.00035344507 -2213.3373 -2213.3373 -3383.2828 3383.2828 + 2610 0.0011352273 -2213.3374 -2213.3374 -3383.4253 3383.4253 + 2613 5.7728381e-05 -2213.3374 -2213.3374 -3383.4281 3383.4281 +Loop time of 0.112167 on 1 procs for 113 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.31535033 -2213.33737258 -2213.33737396 + Force two-norm initial, final = 0.476573 0.00984518 + Force max component initial, final = 0.0601496 0.000790601 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 113 113 + +Pair time (%) = 0.0998375 (89.0078) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00090003 (0.802401) +Outpt time (%) = 0.000737906 (0.657863) +Other time (%) = 0.0106916 (9.53189) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2613 0 -2213.3374 -2213.3374 -3383.4285 3383.4285 + 2614 6.3196938e-08 -2213.3374 -2213.3374 -3383.4285 3383.4285 +Loop time of 0.00211811 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33737396 -2213.33737396 -2213.33737396 + Force two-norm initial, final = 0.00984518 0.00984518 + Force max component initial, final = 0.000790601 0.000790601 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185108 (87.3931) +Neigh time (%) = 0 (0) +Comm time (%) = 1.66893e-05 (0.787933) +Outpt time (%) = 0 (0) +Other time (%) = 0.00025034 (11.819) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2550 0 -2213.2673 -2213.2673 -3394.1584 3394.1584 + 2560 0.021230572 -2213.2686 -2213.2686 -3393.6611 3393.6611 + 2570 0.14723632 -2213.2765 -2213.2765 -3389.5842 3389.5842 + 2580 0.51396874 -2213.3028 -2213.3028 -3384.1329 3384.1329 + 2590 0.19198739 -2213.3318 -2213.3318 -3381.9849 3381.9849 + 2600 0.014953253 -2213.3329 -2213.3329 -3383.9911 3383.9911 + 2610 0.0052310906 -2213.334 -2213.334 -3384.338 3384.338 + 2620 0.010197862 -2213.336 -2213.336 -3383.244 3383.244 + 2630 0.0014216412 -2213.3361 -2213.3361 -3383.6151 3383.6151 + 2640 0.0048635818 -2213.3364 -2213.3364 -3383.3673 3383.3673 + 2650 0.0030098393 -2213.3369 -2213.3369 -3383.289 3383.289 + 2660 0.00066539485 -2213.337 -2213.337 -3383.4352 3383.4352 + 2670 0.0023954343 -2213.3371 -2213.3371 -3383.4759 3383.4759 + 2680 2.8683453e-05 -2213.3373 -2213.3373 -3383.4441 3383.4441 + 2690 0.00027962468 -2213.3373 -2213.3373 -3383.3693 3383.3693 + 2700 2.8681736e-05 -2213.3373 -2213.3373 -3383.3902 3383.3902 + 2702 9.0147303e-05 -2213.3373 -2213.3373 -3383.3976 3383.3976 +Loop time of 0.150417 on 1 procs for 152 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.2673136 -2213.33733976 -2213.33734118 + Force two-norm initial, final = 0.525238 0.00771307 + Force max component initial, final = 0.0927077 0.0005535 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 152 152 + +Pair time (%) = 0.134463 (89.3935) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00121069 (0.804888) +Outpt time (%) = 0.0010035 (0.667147) +Other time (%) = 0.0137398 (9.13448) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2702 0 -2213.3373 -2213.3373 -3383.3982 3383.3982 + 2703 3.8788514e-08 -2213.3373 -2213.3373 -3383.3982 3383.3982 +Loop time of 0.00210595 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33734118 -2213.33734118 -2213.33734118 + Force two-norm initial, final = 0.00771307 0.00771307 + Force max component initial, final = 0.0005535 0.0005535 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185108 (87.8977) +Neigh time (%) = 0 (0) +Comm time (%) = 1.69277e-05 (0.803804) +Outpt time (%) = 0 (0) +Other time (%) = 0.000237942 (11.2985) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2600 0 -2213.2972 -2213.2972 -3381.3696 3381.3696 + 2610 0.045315352 -2213.2998 -2213.2998 -3382.1329 3382.1329 + 2620 0.25782925 -2213.3137 -2213.3137 -3386.8619 3386.8619 + 2630 0.24678884 -2213.3236 -2213.3236 -3373.8317 3373.8317 + 2640 0.00062209718 -2213.331 -2213.331 -3380.8968 3380.8968 + 2650 0.021424465 -2213.3326 -2213.3326 -3384.5444 3384.5444 + 2660 0.006715864 -2213.3342 -2213.3342 -3383.1949 3383.1949 + 2670 0.023880222 -2213.3352 -2213.3352 -3382.9276 3382.9276 + 2680 3.613163e-05 -2213.3363 -2213.3363 -3383.3789 3383.3789 + 2690 0.0019911393 -2213.3364 -2213.3364 -3383.4242 3383.4242 + 2700 0.010237799 -2213.3369 -2213.3369 -3383.3437 3383.3437 + 2710 0.00017477097 -2213.3373 -2213.3373 -3383.3899 3383.3899 + 2720 0.00076473221 -2213.3373 -2213.3373 -3383.4177 3383.4177 + 2728 0.00021292407 -2213.3373 -2213.3373 -3383.4086 3383.4086 +Loop time of 0.127284 on 1 procs for 128 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29716109 -2213.33734486 -2213.3373473 + Force two-norm initial, final = 0.771583 0.00712557 + Force max component initial, final = 0.100529 0.000491577 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 128 128 + +Pair time (%) = 0.113377 (89.0742) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00101042 (0.793831) +Outpt time (%) = 0.000799179 (0.627872) +Other time (%) = 0.0120971 (9.50405) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2728 0 -2213.3373 -2213.3373 -3383.41 3383.41 + 2729 3.3104558e-08 -2213.3373 -2213.3373 -3383.41 3383.41 +Loop time of 0.00212121 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.3373473 -2213.3373473 -2213.3373473 + Force two-norm initial, final = 0.00712557 0.00712557 + Force max component initial, final = 0.000491577 0.000491577 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00184917 (87.1755) +Neigh time (%) = 0 (0) +Comm time (%) = 1.5974e-05 (0.753063) +Outpt time (%) = 0 (0) +Other time (%) = 0.000256062 (12.0715) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2500 0 -2213.2185 -2213.2185 -3391.4696 3391.4696 + 2510 0.038705924 -2213.2208 -2213.2208 -3391.5357 3391.5357 + 2520 0.3068273 -2213.2365 -2213.2365 -3391.4196 3391.4196 + 2530 0.77012137 -2213.2786 -2213.2786 -3384.5112 3384.5112 + 2540 0.20976304 -2213.328 -2213.328 -3381.5925 3381.5925 + 2550 6.862411e-05 -2213.3297 -2213.3297 -3383.6705 3383.6705 + 2560 0.0099273358 -2213.3303 -2213.3303 -3383.8112 3383.8112 + 2570 0.055588137 -2213.3335 -2213.3335 -3383.4674 3383.4674 + 2580 2.0964003e-05 -2213.3366 -2213.3366 -3383.399 3383.399 + 2590 0.0025245334 -2213.3367 -2213.3367 -3383.4334 3383.4334 + 2600 0.00018028555 -2213.3372 -2213.3372 -3383.3809 3383.3809 + 2610 0.00022049185 -2213.3372 -2213.3372 -3383.4228 3383.4228 + 2620 0.0012250191 -2213.3373 -2213.3373 -3383.4262 3383.4262 + 2630 4.0521589e-06 -2213.3373 -2213.3373 -3383.4063 3383.4063 + 2640 0.00015160998 -2213.3373 -2213.3373 -3383.3931 3383.3931 + 2643 0.00026686858 -2213.3373 -2213.3373 -3383.3977 3383.3977 +Loop time of 0.141369 on 1 procs for 143 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.21848619 -2213.33733565 -2213.33733897 + Force two-norm initial, final = 0.704411 0.00767444 + Force max component initial, final = 0.106027 0.000537181 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 143 143 + +Pair time (%) = 0.126051 (89.1644) +Neigh time (%) = 0 (0) +Comm time (%) = 0.001158 (0.819133) +Outpt time (%) = 0.000935555 (0.661783) +Other time (%) = 0.0132246 (9.35468) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2643 0 -2213.3373 -2213.3373 -3383.3995 3383.3995 + 2644 3.8401014e-08 -2213.3373 -2213.3373 -3383.3995 3383.3995 +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 = + -2213.33733897 -2213.33733897 -2213.33733897 + Force two-norm initial, final = 0.00767444 0.00767444 + Force max component initial, final = 0.000537181 0.000537181 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185204 (87.7344) +Neigh time (%) = 0 (0) +Comm time (%) = 1.52588e-05 (0.722837) +Outpt time (%) = 0 (0) +Other time (%) = 0.000243664 (11.5428) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2550 0 -2213.2662 -2213.2662 -3391.6073 3391.6073 + 2560 0.0096248857 -2213.2668 -2213.2668 -3391.4146 3391.4146 + 2570 0.11661273 -2213.2724 -2213.2724 -3389.5875 3389.5875 + 2580 0.4483206 -2213.2996 -2213.2996 -3385.5804 3385.5804 + 2590 0.020122509 -2213.3307 -2213.3307 -3383.371 3383.371 + 2600 4.4997539e-05 -2213.3315 -2213.3315 -3383.6991 3383.6991 + 2610 0.0065563249 -2213.3319 -2213.3319 -3383.6135 3383.6135 + 2620 0.041575094 -2213.3343 -2213.3343 -3383.4239 3383.4239 + 2630 1.8146689e-05 -2213.3367 -2213.3367 -3383.4563 3383.4563 + 2640 0.0016942734 -2213.3368 -2213.3368 -3383.5049 3383.5049 + 2650 0.0087667544 -2213.3373 -2213.3373 -3383.3391 3383.3391 + 2660 0.0019701006 -2213.3373 -2213.3373 -3383.3724 3383.3724 + 2666 9.6124952e-06 -2213.3374 -2213.3374 -3383.3649 3383.3649 +Loop time of 0.115469 on 1 procs for 116 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.26622677 -2213.33735039 -2213.33735058 + Force two-norm initial, final = 0.345064 0.00910498 + Force max component initial, final = 0.0373437 0.000780457 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 116 116 + +Pair time (%) = 0.102919 (89.1316) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000929594 (0.80506) +Outpt time (%) = 0.000742912 (0.643387) +Other time (%) = 0.0108771 (9.41996) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2666 0 -2213.3374 -2213.3374 -3383.365 3383.365 + 2667 5.4051446e-08 -2213.3374 -2213.3374 -3383.365 3383.365 +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 = + -2213.33735058 -2213.33735058 -2213.33735058 + Force two-norm initial, final = 0.00910498 0.00910498 + Force max component initial, final = 0.000780457 0.000780457 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00184989 (87.0136) +Neigh time (%) = 0 (0) +Comm time (%) = 1.50204e-05 (0.706516) +Outpt time (%) = 0 (0) +Other time (%) = 0.000261068 (12.2799) + +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 = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2600 0 -2213.2668 -2213.2668 -3391.8369 3391.8369 + 2610 0.014403887 -2213.2677 -2213.2677 -3391.5436 3391.5436 + 2620 0.12394366 -2213.2737 -2213.2737 -3389.0496 3389.0496 + 2630 0.43469087 -2213.2998 -2213.2998 -3386.0449 3386.0449 + 2640 0.053204418 -2213.3306 -2213.3306 -3382.8974 3382.8974 + 2650 0.014971974 -2213.3315 -2213.3315 -3383.7526 3383.7526 + 2660 0.070565493 -2213.3352 -2213.3352 -3383.5959 3383.5959 + 2670 0.02088313 -2213.3366 -2213.3366 -3383.5236 3383.5236 + 2680 0.00028862529 -2213.337 -2213.337 -3383.4365 3383.4365 + 2690 0.0020119834 -2213.3371 -2213.3371 -3383.4892 3383.4892 + 2700 0.00033080693 -2213.3373 -2213.3373 -3383.2236 3383.2236 + 2709 0.00049611693 -2213.3374 -2213.3374 -3383.3444 3383.3444 +Loop time of 0.109117 on 1 procs for 109 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.26682443 -2213.33735344 -2213.3373567 + Force two-norm initial, final = 0.430468 0.00831366 + Force max component initial, final = 0.0352718 0.000765058 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 109 109 + +Pair time (%) = 0.0967703 (88.6849) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000892878 (0.818275) +Outpt time (%) = 0.000677109 (0.620534) +Other time (%) = 0.0107768 (9.87633) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2709 0 -2213.3374 -2213.3374 -3383.3479 3383.3479 + 2710 4.5064394e-08 -2213.3374 -2213.3374 -3383.3479 3383.3479 +Loop time of 0.00225496 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.3373567 -2213.3373567 -2213.3373567 + Force two-norm initial, final = 0.00831366 0.00831366 + Force max component initial, final = 0.000765058 0.000765058 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00198317 (87.9467) +Neigh time (%) = 0 (0) +Comm time (%) = 1.69277e-05 (0.750687) +Outpt time (%) = 0 (0) +Other time (%) = 0.000254869 (11.3026) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2550 0 -2213.3 -2213.3 -3387.6226 3387.6226 + 2560 0.021928567 -2213.3013 -2213.3013 -3387.4903 3387.4903 + 2570 0.15529049 -2213.3096 -2213.3096 -3386.0418 3386.0418 + 2580 0.37017857 -2213.3285 -2213.3285 -3381.6262 3381.6262 + 2590 0.24536321 -2213.3291 -2213.3291 -3380.7244 3380.7244 + 2600 0.047107757 -2213.3329 -2213.3329 -3382.9619 3382.9619 + 2610 0.0050505127 -2213.3365 -2213.3365 -3383.2007 3383.2007 + 2620 0.00016882305 -2213.337 -2213.337 -3383.009 3383.009 + 2630 0.00021013506 -2213.3371 -2213.3371 -3383.4755 3383.4755 + 2640 0.0008133154 -2213.3372 -2213.3372 -3383.2271 3383.2271 + 2650 0.0001682763 -2213.3373 -2213.3373 -3383.2547 3383.2547 + 2660 6.463429e-05 -2213.3373 -2213.3373 -3383.4166 3383.4166 + 2670 0.00035425917 -2213.3373 -2213.3373 -3383.4314 3383.4314 + 2680 0.0007774323 -2213.3374 -2213.3374 -3383.4153 3383.4153 + 2687 0.0002260649 -2213.3374 -2213.3374 -3383.3872 3383.3872 +Loop time of 0.135642 on 1 procs for 137 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29999413 -2213.33738396 -2213.3373849 + Force two-norm initial, final = 0.532617 0.00240984 + Force max component initial, final = 0.0661111 0.000210419 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 137 137 + +Pair time (%) = 0.120646 (88.944) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00110698 (0.816102) +Outpt time (%) = 0.000871181 (0.642265) +Other time (%) = 0.0130184 (9.59759) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2687 0 -2213.3374 -2213.3374 -3383.3888 3383.3888 + 2688 3.7863941e-09 -2213.3374 -2213.3374 -3383.3888 3383.3888 +Loop time of 0.0021131 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.3373849 -2213.3373849 -2213.3373849 + Force two-norm initial, final = 0.00240984 0.00240984 + Force max component initial, final = 0.000210419 0.000210419 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185204 (87.6453) +Neigh time (%) = 0 (0) +Comm time (%) = 1.81198e-05 (0.857497) +Outpt time (%) = 0 (0) +Other time (%) = 0.000242949 (11.4972) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2600 0 -2213.2971 -2213.2971 -3383.0832 3383.0832 + 2610 0.026711301 -2213.2987 -2213.2987 -3383.1998 3383.1998 + 2620 0.17872613 -2213.3083 -2213.3083 -3384.3104 3384.3104 + 2630 0.29216294 -2213.3208 -2213.3208 -3382.9059 3382.9059 + 2640 0.17152274 -2213.3341 -2213.3341 -3382.8099 3382.8099 + 2650 0.00010727926 -2213.336 -2213.336 -3383.8358 3383.8358 + 2660 0.0048611717 -2213.3364 -2213.3364 -3383.4288 3383.4288 + 2670 0.013957165 -2213.3369 -2213.3369 -3383.4417 3383.4417 + 2680 0.00069180292 -2213.337 -2213.337 -3383.5594 3383.5594 + 2690 0.0013629117 -2213.3371 -2213.3371 -3383.2408 3383.2408 + 2700 0.00080794577 -2213.3372 -2213.3372 -3383.3853 3383.3853 + 2710 0.0034196705 -2213.3373 -2213.3373 -3383.4444 3383.4444 + 2720 0.00016531188 -2213.3373 -2213.3373 -3383.4241 3383.4241 + 2730 0.00043340321 -2213.3373 -2213.3373 -3383.3809 3383.3809 + 2740 0.00043671154 -2213.3374 -2213.3374 -3383.3907 3383.3907 + 2750 5.5303864e-05 -2213.3374 -2213.3374 -3383.3947 3383.3947 + 2755 9.3085976e-05 -2213.3374 -2213.3374 -3383.392 3383.392 +Loop time of 0.154318 on 1 procs for 155 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29711701 -2213.33737005 -2213.33737156 + Force two-norm initial, final = 0.587493 0.00722083 + Force max component initial, final = 0.155851 0.000534424 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 155 155 + +Pair time (%) = 0.137447 (89.0672) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00125623 (0.814052) +Outpt time (%) = 0.00099802 (0.64673) +Other time (%) = 0.014617 (9.47199) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2755 0 -2213.3374 -2213.3374 -3383.3927 3383.3927 + 2756 3.3995584e-08 -2213.3374 -2213.3374 -3383.3927 3383.3927 +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 = + -2213.33737156 -2213.33737156 -2213.33737156 + Force two-norm initial, final = 0.00722083 0.00722083 + Force max component initial, final = 0.000534424 0.000534424 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00184894 (87.125) +Neigh time (%) = 0 (0) +Comm time (%) = 1.50204e-05 (0.707786) +Outpt time (%) = 0 (0) +Other time (%) = 0.000258207 (12.1672) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2650 0 -2213.2674 -2213.2674 -3388.5439 3388.5439 + 2660 0.029422713 -2213.2692 -2213.2692 -3388.1233 3388.1233 + 2670 0.23826406 -2213.2819 -2213.2819 -3385.013 3385.013 + 2680 0.44135915 -2213.3051 -2213.3051 -3387.2843 3387.2843 + 2690 0.083231362 -2213.3323 -2213.3323 -3380.9013 3380.9013 + 2700 0.020457728 -2213.3338 -2213.3338 -3383.6899 3383.6899 + 2710 0.0047549581 -2213.3349 -2213.3349 -3383.3367 3383.3367 + 2720 0.015858244 -2213.3357 -2213.3357 -3382.2911 3382.2911 + 2730 0.00028637779 -2213.336 -2213.336 -3383.5766 3383.5766 + 2740 0.0030536443 -2213.3362 -2213.3362 -3383.1699 3383.1699 + 2750 0.00013067807 -2213.3369 -2213.3369 -3383.3154 3383.3154 + 2760 0.0002403376 -2213.3369 -2213.3369 -3383.4779 3383.4779 + 2770 0.0021467215 -2213.3371 -2213.3371 -3383.3986 3383.3986 + 2780 0.0012068061 -2213.3373 -2213.3373 -3383.4572 3383.4572 + 2788 0.00064752473 -2213.3374 -2213.3374 -3383.3977 3383.3977 +Loop time of 0.136843 on 1 procs for 138 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.26741817 -2213.33735694 -2213.33735985 + Force two-norm initial, final = 0.613243 0.00594813 + Force max component initial, final = 0.0841646 0.000410054 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 138 138 + +Pair time (%) = 0.122091 (89.2198) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00111485 (0.814689) +Outpt time (%) = 0.000867367 (0.633841) +Other time (%) = 0.0127697 (9.33164) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2788 0 -2213.3374 -2213.3374 -3383.4022 3383.4022 + 2789 2.3067999e-08 -2213.3374 -2213.3374 -3383.4022 3383.4022 +Loop time of 0.00211191 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33735985 -2213.33735985 -2213.33735985 + Force two-norm initial, final = 0.00594813 0.00594813 + Force max component initial, final = 0.000410054 0.000410054 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00184917 (87.5593) +Neigh time (%) = 0 (0) +Comm time (%) = 1.71661e-05 (0.812825) +Outpt time (%) = 0 (0) +Other time (%) = 0.000245571 (11.6279) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2600 0 -2213.3129 -2213.3129 -3385.0411 3385.0411 + 2610 0.024012459 -2213.3143 -2213.3143 -3385.0428 3385.0428 + 2620 0.1560188 -2213.3226 -2213.3226 -3384.6054 3384.6054 + 2630 0.17845567 -2213.3296 -2213.3296 -3381.431 3381.431 + 2640 0.055799882 -2213.3331 -2213.3331 -3382.2834 3382.2834 + 2650 0.013796258 -2213.334 -2213.334 -3384.1597 3384.1597 + 2660 0.059102094 -2213.336 -2213.336 -3383.1694 3383.1694 + 2670 0.0037539485 -2213.3362 -2213.3362 -3382.8883 3382.8883 + 2680 0.00049010295 -2213.3365 -2213.3365 -3383.662 3383.662 + 2690 0.0022027486 -2213.3366 -2213.3366 -3383.2734 3383.2734 + 2700 0.009355136 -2213.337 -2213.337 -3382.8801 3382.8801 + 2710 0.0011540265 -2213.3373 -2213.3373 -3383.2751 3383.2751 + 2720 7.9064641e-05 -2213.3373 -2213.3373 -3383.4395 3383.4395 + 2730 0.00034270793 -2213.3373 -2213.3373 -3383.3897 3383.3897 +Loop time of 0.130639 on 1 procs for 130 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.31286579 -2213.33732883 -2213.33733305 + Force two-norm initial, final = 0.558311 0.00978883 + Force max component initial, final = 0.0508449 0.000698887 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 130 130 + +Pair time (%) = 0.114748 (87.8364) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00104308 (0.798447) +Outpt time (%) = 0.000797987 (0.610834) +Other time (%) = 0.0140493 (10.7543) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2730 0 -2213.3373 -2213.3373 -3383.392 3383.392 + 2731 6.2475607e-08 -2213.3373 -2213.3373 -3383.392 3383.392 +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 = + -2213.33733305 -2213.33733305 -2213.33733305 + Force two-norm initial, final = 0.00978883 0.00978883 + Force max component initial, final = 0.000698887 0.000698887 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185299 (86.5865) +Neigh time (%) = 0 (0) +Comm time (%) = 1.57356e-05 (0.735294) +Outpt time (%) = 0 (0) +Other time (%) = 0.00027132 (12.6783) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2650 0 -2213.2666 -2213.2666 -3392.0158 3392.0158 + 2660 0.011474406 -2213.2673 -2213.2673 -3391.7497 3391.7497 + 2670 0.10295297 -2213.2728 -2213.2728 -3389.5534 3389.5534 + 2680 0.53473073 -2213.3008 -2213.3008 -3384.884 3384.884 + 2690 0.10162293 -2213.3324 -2213.3324 -3381.969 3381.969 + 2700 0.00015196268 -2213.3329 -2213.3329 -3383.9723 3383.9723 + 2710 0.0093554635 -2213.3335 -2213.3335 -3383.2729 3383.2729 + 2720 0.034363237 -2213.3351 -2213.3351 -3383.7761 3383.7761 + 2730 0.00025311486 -2213.336 -2213.336 -3383.6421 3383.6421 + 2740 0.0032605926 -2213.3362 -2213.3362 -3383.3804 3383.3804 + 2750 0.018372607 -2213.3371 -2213.3371 -3383.1258 3383.1258 + 2760 0.00083597039 -2213.3373 -2213.3373 -3383.3835 3383.3835 + 2770 0.00019239661 -2213.3373 -2213.3373 -3383.4435 3383.4435 + 2780 0.00063477799 -2213.3373 -2213.3373 -3383.4021 3383.4021 + 2789 8.5905646e-05 -2213.3373 -2213.3373 -3383.3926 3383.3926 +Loop time of 0.139723 on 1 procs for 139 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.26663662 -2213.33734105 -2213.33734249 + Force two-norm initial, final = 0.382699 0.00814832 + Force max component initial, final = 0.0337523 0.000611296 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 139 139 + +Pair time (%) = 0.122969 (88.0094) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00111747 (0.799775) +Outpt time (%) = 0.000871658 (0.623848) +Other time (%) = 0.0147645 (10.567) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2789 0 -2213.3373 -2213.3373 -3383.3932 3383.3932 + 2790 4.3289701e-08 -2213.3373 -2213.3373 -3383.3932 3383.3932 +Loop time of 0.00236702 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33734249 -2213.33734249 -2213.33734249 + Force two-norm initial, final = 0.00814832 0.00814832 + Force max component initial, final = 0.000611296 0.000611296 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00199413 (84.2466) +Neigh time (%) = 0 (0) +Comm time (%) = 1.5974e-05 (0.674859) +Outpt time (%) = 0 (0) +Other time (%) = 0.000356913 (15.0786) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2700 0 -2213.3094 -2213.3094 -3387.1922 3387.1922 + 2710 0.0085597116 -2213.3099 -2213.3099 -3386.9684 3386.9684 + 2720 0.080153038 -2213.3141 -2213.3141 -3385.0813 3385.0813 + 2730 0.23945081 -2213.3265 -2213.3265 -3382.4117 3382.4117 + 2740 0.024467383 -2213.3318 -2213.3318 -3384.5894 3384.5894 + 2750 0.0020719009 -2213.3348 -2213.3348 -3385.4194 3385.4194 + 2760 0.0065729328 -2213.3358 -2213.3358 -3383.1408 3383.1408 + 2770 0.001094628 -2213.336 -2213.336 -3383.7208 3383.7208 + 2780 0.007423536 -2213.3364 -2213.3364 -3383.4453 3383.4453 + 2790 0.00086693863 -2213.3371 -2213.3371 -3384.4478 3384.4478 + 2800 0.0013914678 -2213.3373 -2213.3373 -3383.5232 3383.5232 + 2810 0.00017121774 -2213.3373 -2213.3373 -3383.4228 3383.4228 + 2820 0.00066348549 -2213.3373 -2213.3373 -3383.4943 3383.4943 + 2822 0.0008368768 -2213.3374 -2213.3374 -3383.4421 3383.4421 +Loop time of 0.124904 on 1 procs for 122 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.30941025 -2213.33734449 -2213.33735239 + Force two-norm initial, final = 0.328645 0.00830224 + Force max component initial, final = 0.0555676 0.000661061 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 122 122 + +Pair time (%) = 0.110055 (88.1117) +Neigh time (%) = 0 (0) +Comm time (%) = 0.0010066 (0.805902) +Outpt time (%) = 0.00087285 (0.698817) +Other time (%) = 0.0129695 (10.3836) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2822 0 -2213.3374 -2213.3374 -3383.4478 3383.4478 + 2823 4.4940607e-08 -2213.3374 -2213.3374 -3383.4478 3383.4478 +Loop time of 0.00220704 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33735239 -2213.33735239 -2213.33735239 + Force two-norm initial, final = 0.00830224 0.00830224 + Force max component initial, final = 0.000661061 0.000661061 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00184488 (83.5908) +Neigh time (%) = 0 (0) +Comm time (%) = 1.62125e-05 (0.734579) +Outpt time (%) = 0 (0) +Other time (%) = 0.000345945 (15.6746) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2650 0 -2213.2839 -2213.2839 -3387.3381 3387.3381 + 2660 0.011839027 -2213.2846 -2213.2846 -3387.3736 3387.3736 + 2670 0.088700033 -2213.2892 -2213.2892 -3387.3693 3387.3693 + 2680 0.36427115 -2213.3101 -2213.3101 -3383.4036 3383.4036 + 2690 0.10534584 -2213.332 -2213.332 -3383.3251 3383.3251 + 2700 0.014083164 -2213.3329 -2213.3329 -3383.6727 3383.6727 + 2710 0.0032538307 -2213.3347 -2213.3347 -3382.9293 3382.9293 + 2720 0.0064724875 -2213.336 -2213.336 -3383.5195 3383.5195 + 2730 0.00097495039 -2213.3361 -2213.3361 -3383.4566 3383.4566 + 2740 0.004818855 -2213.3364 -2213.3364 -3383.4817 3383.4817 + 2750 0.023677686 -2213.3369 -2213.3369 -3383.0483 3383.0483 + 2760 0.0022853236 -2213.3373 -2213.3373 -3383.4009 3383.4009 + 2770 0.00016480837 -2213.3373 -2213.3373 -3383.4036 3383.4036 + 2780 0.00064945216 -2213.3373 -2213.3373 -3383.3904 3383.3904 + 2783 0.00095890265 -2213.3373 -2213.3373 -3383.3858 3383.3858 +Loop time of 0.133418 on 1 procs for 133 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.28389721 -2213.33733035 -2213.33734135 + Force two-norm initial, final = 0.392792 0.00990066 + Force max component initial, final = 0.0302612 0.000635432 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 133 133 + +Pair time (%) = 0.117426 (88.0139) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00105119 (0.78789) +Outpt time (%) = 0.000871897 (0.653507) +Other time (%) = 0.0140686 (10.5448) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2783 0 -2213.3373 -2213.3373 -3383.3923 3383.3923 + 2784 6.3911167e-08 -2213.3373 -2213.3373 -3383.3923 3383.3923 +Loop time of 0.00211287 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33734135 -2213.33734135 -2213.33734135 + Force two-norm initial, final = 0.00990066 0.00990066 + Force max component initial, final = 0.000635432 0.000635432 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00186205 (88.1291) +Neigh time (%) = 0 (0) +Comm time (%) = 1.62125e-05 (0.767321) +Outpt time (%) = 0 (0) +Other time (%) = 0.000234604 (11.1036) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2700 0 -2213.2586 -2213.2586 -3391.4332 3391.4332 + 2710 0.082101662 -2213.2634 -2213.2634 -3390.511 3390.511 + 2720 0.32814875 -2213.2811 -2213.2811 -3383.6167 3383.6167 + 2730 0.40142879 -2213.2984 -2213.2984 -3390.2594 3390.2594 + 2740 0.0012930956 -2213.318 -2213.318 -3388.0956 3388.0956 + 2750 0.054325127 -2213.3216 -2213.3216 -3383.5104 3383.5104 + 2760 0.2406098 -2213.3309 -2213.3309 -3381.6804 3381.6804 + 2770 0.01316281 -2213.3322 -2213.3322 -3384.8502 3384.8502 + 2780 0.0017772697 -2213.3332 -2213.3332 -3383.1487 3383.1487 + 2790 0.010195411 -2213.3338 -2213.3338 -3384.078 3384.078 + 2800 0.039560008 -2213.3358 -2213.3358 -3384.3743 3384.3743 + 2810 0.0011629948 -2213.337 -2213.337 -3383.6226 3383.6226 + 2820 0.0001331887 -2213.3371 -2213.3371 -3383.3772 3383.3772 + 2830 0.0011943374 -2213.3371 -2213.3371 -3383.4371 3383.4371 + 2840 0.0039737228 -2213.3373 -2213.3373 -3383.1072 3383.1072 + 2850 0.00026124536 -2213.3374 -2213.3374 -3383.3961 3383.3961 +Loop time of 0.148472 on 1 procs for 150 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.25858293 -2213.33736825 -2213.33736989 + Force two-norm initial, final = 1.04924 0.00543455 + Force max component initial, final = 0.121916 0.000526651 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 150 150 + +Pair time (%) = 0.133126 (89.6643) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00121188 (0.816235) +Outpt time (%) = 0.000938654 (0.632209) +Other time (%) = 0.013195 (8.88722) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2850 0 -2213.3374 -2213.3374 -3383.3979 3383.3979 + 2851 1.9256458e-08 -2213.3374 -2213.3374 -3383.3979 3383.3979 +Loop time of 0.0021081 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33736989 -2213.33736989 -2213.33736989 + Force two-norm initial, final = 0.00543455 0.00543455 + Force max component initial, final = 0.000526651 0.000526651 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185204 (87.8534) +Neigh time (%) = 0 (0) +Comm time (%) = 1.57356e-05 (0.746437) +Outpt time (%) = 0 (0) +Other time (%) = 0.000240326 (11.4001) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2750 0 -2213.2899 -2213.2899 -3391.4876 3391.4876 + 2760 0.014074974 -2213.2907 -2213.2907 -3391.1106 3391.1106 + 2770 0.12670339 -2213.2973 -2213.2973 -3388.0414 3388.0414 + 2780 0.41558642 -2213.3205 -2213.3205 -3385.347 3385.347 + 2790 0.032035556 -2213.3294 -2213.3294 -3385.593 3385.593 + 2800 0.019528299 -2213.3326 -2213.3326 -3383.526 3383.526 + 2810 0.007772179 -2213.333 -2213.333 -3383.9986 3383.9986 + 2820 0.026417942 -2213.3344 -2213.3344 -3384.1261 3384.1261 + 2830 6.0513449e-05 -2213.336 -2213.336 -3383.7579 3383.7579 + 2840 3.2154235e-05 -2213.3361 -2213.3361 -3383.4948 3383.4948 + 2850 0.0014244056 -2213.3362 -2213.3362 -3383.5232 3383.5232 + 2860 0.0090372275 -2213.3367 -2213.3367 -3383.3478 3383.3478 + 2870 7.7543197e-06 -2213.3373 -2213.3373 -3383.3872 3383.3872 + 2880 9.7489476e-06 -2213.3373 -2213.3373 -3383.4144 3383.4144 + 2890 0.00019452987 -2213.3373 -2213.3373 -3383.3944 3383.3944 + 2899 0.00088417604 -2213.3373 -2213.3373 -3383.3863 3383.3863 +Loop time of 0.153258 on 1 procs for 149 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.28989121 -2213.3373309 -2213.33734027 + Force two-norm initial, final = 0.423421 0.00760752 + Force max component initial, final = 0.0519814 0.000522813 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 149 149 + +Pair time (%) = 0.131388 (85.7298) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00119519 (0.779857) +Outpt time (%) = 0.000926495 (0.604533) +Other time (%) = 0.0197484 (12.8858) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2899 0 -2213.3373 -2213.3373 -3383.3924 3383.3924 + 2900 3.773415e-08 -2213.3373 -2213.3373 -3383.3924 3383.3924 +Loop time of 0.00244999 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33734027 -2213.33734027 -2213.33734027 + Force two-norm initial, final = 0.00760752 0.00760752 + Force max component initial, final = 0.000522813 0.000522813 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00198603 (81.0627) +Neigh time (%) = 0 (0) +Comm time (%) = 1.52588e-05 (0.62281) +Outpt time (%) = 0 (0) +Other time (%) = 0.000448704 (18.3145) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2700 0 -2213.3146 -2213.3146 -3373.9585 3373.9585 + 2710 0.022235945 -2213.3159 -2213.3159 -3375.6989 3375.6989 + 2720 0.10016167 -2213.3214 -2213.3214 -3387.8421 3387.8421 + 2730 0.13921509 -2213.3268 -2213.3268 -3374.0037 3374.0037 + 2740 0.22213934 -2213.3353 -2213.3353 -3381.2189 3381.2189 + 2750 4.1113129e-05 -2213.3357 -2213.3357 -3384.1085 3384.1085 + 2760 0.003321959 -2213.3359 -2213.3359 -3383.4274 3383.4274 + 2770 0.011586345 -2213.3365 -2213.3365 -3383.8676 3383.8676 + 2780 9.4651421e-06 -2213.3372 -2213.3372 -3383.433 3383.433 + 2790 0.00067870001 -2213.3372 -2213.3372 -3383.377 3383.377 + 2800 0.00011146427 -2213.3373 -2213.3373 -3383.4334 3383.4334 + 2810 8.2763747e-05 -2213.3373 -2213.3373 -3383.3946 3383.3946 + 2820 0.00039409013 -2213.3373 -2213.3373 -3383.3694 3383.3694 + 2828 0.0001624835 -2213.3374 -2213.3374 -3383.398 3383.398 +Loop time of 0.128532 on 1 procs for 128 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.31461564 -2213.3373654 -2213.33736717 + Force two-norm initial, final = 0.54292 0.00554684 + Force max component initial, final = 0.068995 0.000517042 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 128 128 + +Pair time (%) = 0.113008 (87.9218) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00102115 (0.794469) +Outpt time (%) = 0.00079608 (0.619363) +Other time (%) = 0.0137072 (10.6644) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2828 0 -2213.3374 -2213.3374 -3383.3991 3383.3991 + 2829 2.00604e-08 -2213.3374 -2213.3374 -3383.3991 3383.3991 +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 = + -2213.33736717 -2213.33736717 -2213.33736717 + Force two-norm initial, final = 0.00554684 0.00554684 + Force max component initial, final = 0.000517042 0.000517042 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185108 (86.6228) +Neigh time (%) = 0 (0) +Comm time (%) = 1.52588e-05 (0.714047) +Outpt time (%) = 0 (0) +Other time (%) = 0.000270605 (12.6632) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2750 0 -2213.2503 -2213.2503 -3383.6852 3383.6852 + 2760 0.056415708 -2213.2536 -2213.2536 -3384.3678 3384.3678 + 2770 0.32926221 -2213.2711 -2213.2711 -3388.7213 3388.7213 + 2780 0.50761211 -2213.2963 -2213.2963 -3378.2813 3378.2813 + 2790 0.83463839 -2213.3313 -2213.3313 -3375.1945 3375.1945 + 2800 0.0004959604 -2213.3345 -2213.3345 -3382.7693 3382.7693 + 2810 0.012032982 -2213.3352 -2213.3352 -3383.689 3383.689 + 2820 0.00083807003 -2213.3359 -2213.3359 -3383.2896 3383.2896 + 2830 0.0071682256 -2213.3363 -2213.3363 -3383.5793 3383.5793 + 2840 0.0048919848 -2213.337 -2213.337 -3383.3815 3383.3815 + 2850 0.00071114367 -2213.337 -2213.337 -3383.4189 3383.4189 + 2860 0.0042737671 -2213.3373 -2213.3373 -3383.3888 3383.3888 + 2865 3.9868086e-05 -2213.3373 -2213.3373 -3383.3836 3383.3836 +Loop time of 0.116174 on 1 procs for 115 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.25025365 -2213.33733505 -2213.33733613 + Force two-norm initial, final = 0.860195 0.00820684 + Force max component initial, final = 0.121135 0.000597253 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 115 115 + +Pair time (%) = 0.101935 (87.7435) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000945807 (0.814129) +Outpt time (%) = 0.000730038 (0.6284) +Other time (%) = 0.012563 (10.8139) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2865 0 -2213.3373 -2213.3373 -3383.3839 3383.3839 + 2866 4.3913725e-08 -2213.3373 -2213.3373 -3383.3839 3383.3839 +Loop time of 0.00214791 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33733613 -2213.33733613 -2213.33733613 + Force two-norm initial, final = 0.00820684 0.00820684 + Force max component initial, final = 0.000597253 0.000597253 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185108 (86.1805) +Neigh time (%) = 0 (0) +Comm time (%) = 1.50204e-05 (0.699301) +Outpt time (%) = 0 (0) +Other time (%) = 0.000281811 (13.1202) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2800 0 -2213.3077 -2213.3077 -3386.6943 3386.6943 + 2810 0.0085749376 -2213.3082 -2213.3082 -3386.6775 3386.6775 + 2820 0.074937378 -2213.3122 -2213.3122 -3386.4285 3386.4285 + 2830 0.2501625 -2213.3258 -2213.3258 -3383.8073 3383.8073 + 2840 0.039151515 -2213.3349 -2213.3349 -3382.6355 3382.6355 + 2850 0.011650425 -2213.3355 -2213.3355 -3382.8472 3382.8472 + 2860 0.0016466882 -2213.3364 -2213.3364 -3383.1897 3383.1897 + 2870 0.00062511695 -2213.3365 -2213.3365 -3383.207 3383.207 + 2880 0.0050659513 -2213.3368 -2213.3368 -3383.2167 3383.2167 + 2890 0.00069357576 -2213.3373 -2213.3373 -3383.5714 3383.5714 + 2900 7.871773e-07 -2213.3373 -2213.3373 -3383.5234 3383.5234 + 2910 0.00012447788 -2213.3373 -2213.3373 -3383.4962 3383.4962 + 2920 0.00045240171 -2213.3374 -2213.3374 -3383.4371 3383.4371 + 2926 1.4678376e-05 -2213.3374 -2213.3374 -3383.4056 3383.4056 +Loop time of 0.127388 on 1 procs for 126 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.30765824 -2213.33736497 -2213.33736532 + Force two-norm initial, final = 0.32996 0.00539294 + Force max component initial, final = 0.063675 0.000387227 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 126 126 + +Pair time (%) = 0.111656 (87.6505) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00101948 (0.800293) +Outpt time (%) = 0.000802994 (0.630353) +Other time (%) = 0.0139093 (10.9189) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2926 0 -2213.3374 -2213.3374 -3383.4057 3383.4057 + 2927 1.8962692e-08 -2213.3374 -2213.3374 -3383.4057 3383.4057 +Loop time of 0.0022409 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33736532 -2213.33736532 -2213.33736532 + Force two-norm initial, final = 0.00539294 0.00539294 + Force max component initial, final = 0.000387227 0.000387227 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00184894 (82.5088) +Neigh time (%) = 0 (0) +Comm time (%) = 1.50204e-05 (0.670284) +Outpt time (%) = 0 (0) +Other time (%) = 0.00037694 (16.8209) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2750 0 -2213.3254 -2213.3254 -3384.6164 3384.6164 + 2760 0.015890016 -2213.3264 -2213.3264 -3384.4924 3384.4924 + 2770 0.11150408 -2213.3319 -2213.3319 -3383.3643 3383.3643 + 2780 0.070884376 -2213.3335 -2213.3335 -3383.2155 3383.2155 + 2790 0.14362569 -2213.3358 -2213.3358 -3382.2172 3382.2172 + 2800 0.013396375 -2213.3369 -2213.3369 -3383.1707 3383.1707 + 2810 0.0018843473 -2213.337 -2213.337 -3383.2827 3383.2827 + 2820 0.0036860052 -2213.3372 -2213.3372 -3383.3384 3383.3384 + 2830 0.0095811524 -2213.3373 -2213.3373 -3383.1891 3383.1891 + 2840 9.6806473e-06 -2213.3373 -2213.3373 -3383.4779 3383.4779 + 2850 0.00020806249 -2213.3374 -2213.3374 -3383.4038 3383.4038 + 2860 1.3284203e-05 -2213.3374 -2213.3374 -3383.4251 3383.4251 + 2870 5.5562711e-06 -2213.3374 -2213.3374 -3383.4017 3383.4017 + 2880 5.481688e-05 -2213.3374 -2213.3374 -3383.4086 3383.4086 + 2890 0.00017677791 -2213.3374 -2213.3374 -3383.3678 3383.3678 + 2893 1.7610158e-05 -2213.3374 -2213.3374 -3383.3862 3383.3862 +Loop time of 0.142275 on 1 procs for 143 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.32544957 -2213.33738715 -2213.33738747 + Force two-norm initial, final = 0.452591 0.0021779 + Force max component initial, final = 0.0407889 0.000206835 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 143 143 + +Pair time (%) = 0.125749 (88.3845) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00113583 (0.798332) +Outpt time (%) = 0.000938177 (0.659412) +Other time (%) = 0.014452 (10.1578) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2893 0 -2213.3374 -2213.3374 -3383.3863 3383.3863 + 2894 3.0926175e-09 -2213.3374 -2213.3374 -3383.3863 3383.3863 +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 = + -2213.33738747 -2213.33738747 -2213.33738747 + Force two-norm initial, final = 0.0021779 0.0021779 + Force max component initial, final = 0.000206835 0.000206835 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.0018611 (88.1635) +Neigh time (%) = 0 (0) +Comm time (%) = 1.62125e-05 (0.768014) +Outpt time (%) = 0 (0) +Other time (%) = 0.00023365 (11.0684) + +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 = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2800 0 -2213.2914 -2213.2914 -3383.0809 3383.0809 + 2810 0.019133194 -2213.2925 -2213.2925 -3383.616 3383.616 + 2820 0.13142856 -2213.2991 -2213.2991 -3387.2942 3387.2942 + 2830 0.29592156 -2213.3149 -2213.3149 -3381.9314 3381.9314 + 2840 0.16428124 -2213.3331 -2213.3331 -3382.3131 3382.3131 + 2850 3.6668199e-05 -2213.3338 -2213.3338 -3383.4267 3383.4267 + 2860 0.0047952164 -2213.334 -2213.334 -3383.469 3383.469 + 2870 0.026793574 -2213.3356 -2213.3356 -3383.3972 3383.3972 + 2880 1.4106479e-05 -2213.337 -2213.337 -3383.5488 3383.5488 + 2890 0.0012637482 -2213.3371 -2213.3371 -3383.3809 3383.3809 + 2900 0.00026657808 -2213.3373 -2213.3373 -3383.2971 3383.2971 + 2910 0.00023192101 -2213.3373 -2213.3373 -3383.4218 3383.4218 + 2920 6.1942982e-05 -2213.3373 -2213.3373 -3383.3965 3383.3965 + 2930 0.00044794533 -2213.3373 -2213.3373 -3383.3989 3383.3989 +Loop time of 0.129512 on 1 procs for 130 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29142085 -2213.33731149 -2213.33731632 + Force two-norm initial, final = 0.498739 0.00937617 + Force max component initial, final = 0.0970619 0.00061883 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 130 130 + +Pair time (%) = 0.115313 (89.0363) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00105429 (0.814045) +Outpt time (%) = 0.000799179 (0.617069) +Other time (%) = 0.0123458 (9.53254) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2930 0 -2213.3373 -2213.3373 -3383.402 3383.402 + 2931 5.7319211e-08 -2213.3373 -2213.3373 -3383.402 3383.402 +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 = + -2213.33731632 -2213.33731632 -2213.33731632 + Force two-norm initial, final = 0.00937617 0.00937617 + Force max component initial, final = 0.00061883 0.00061883 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00184917 (87.1461) +Neigh time (%) = 0 (0) +Comm time (%) = 1.71661e-05 (0.808989) +Outpt time (%) = 0 (0) +Other time (%) = 0.000255585 (12.0449) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2850 0 -2213.3032 -2213.3032 -3384.6982 3384.6982 + 2860 0.033135019 -2213.3052 -2213.3052 -3384.6095 3384.6095 + 2870 0.13879147 -2213.3125 -2213.3125 -3383.7271 3383.7271 + 2880 0.21425982 -2213.3229 -2213.3229 -3383.9267 3383.9267 + 2890 0.00056618699 -2213.3295 -2213.3295 -3383.7671 3383.7671 + 2900 0.019950591 -2213.3309 -2213.3309 -3383.8908 3383.8908 + 2910 0.10336305 -2213.3347 -2213.3347 -3383.1996 3383.1996 + 2920 0.013973061 -2213.3355 -2213.3355 -3383.3642 3383.3642 + 2930 0.0059132857 -2213.3365 -2213.3365 -3383.4796 3383.4796 + 2940 0.0018706509 -2213.3366 -2213.3366 -3383.3968 3383.3968 + 2950 0.010829324 -2213.3368 -2213.3368 -3383.1394 3383.1394 + 2960 0.00012218791 -2213.3372 -2213.3372 -3383.4155 3383.4155 + 2970 0.0013931146 -2213.3372 -2213.3372 -3383.4057 3383.4057 + 2980 8.9504513e-05 -2213.3374 -2213.3374 -3383.3907 3383.3907 + 2982 0.00064427168 -2213.3374 -2213.3374 -3383.3965 3383.3965 +Loop time of 0.131934 on 1 procs for 132 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.30322143 -2213.33737965 -2213.33738855 + Force two-norm initial, final = 0.666257 0.00292406 + Force max component initial, final = 0.0846798 0.000240275 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 132 132 + +Pair time (%) = 0.117321 (88.9242) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00104952 (0.795488) +Outpt time (%) = 0.000876188 (0.664111) +Other time (%) = 0.012687 (9.61615) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2982 0 -2213.3374 -2213.3374 -3383.4009 3383.4009 + 2983 5.5747043e-09 -2213.3374 -2213.3374 -3383.4009 3383.4009 +Loop time of 0.00209284 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33738855 -2213.33738855 -2213.33738855 + Force two-norm initial, final = 0.00292406 0.00292406 + Force max component initial, final = 0.000240275 0.000240275 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185013 (88.4028) +Neigh time (%) = 0 (0) +Comm time (%) = 1.52588e-05 (0.729095) +Outpt time (%) = 0 (0) +Other time (%) = 0.000227451 (10.8681) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2800 0 -2213.2993 -2213.2993 -3398.9554 3398.9554 + 2810 0.014300933 -2213.3001 -2213.3001 -3397.3707 3397.3707 + 2820 0.085754702 -2213.3046 -2213.3046 -3384.8081 3384.8081 + 2830 0.2501835 -2213.3186 -2213.3186 -3391.5516 3391.5516 + 2840 0.078816551 -2213.3337 -2213.3337 -3383.7425 3383.7425 + 2850 0.017022376 -2213.3341 -2213.3341 -3380.0697 3380.0697 + 2860 0.0090341944 -2213.3347 -2213.3347 -3383.5507 3383.5507 + 2870 0.020323396 -2213.3356 -2213.3356 -3380.0988 3380.0988 + 2880 0.00047902136 -2213.3364 -2213.3364 -3382.5615 3382.5615 + 2890 0.0021428288 -2213.3366 -2213.3366 -3384.1754 3384.1754 + 2900 0.0013664899 -2213.3369 -2213.3369 -3383.4107 3383.4107 + 2910 0.0036660604 -2213.337 -2213.337 -3382.9612 3382.9612 + 2920 7.6051401e-05 -2213.3372 -2213.3372 -3383.3394 3383.3394 + 2930 0.0005248383 -2213.3372 -2213.3372 -3383.4585 3383.4585 + 2940 0.0002103854 -2213.3373 -2213.3373 -3383.4389 3383.4389 + 2941 0.00030318705 -2213.3373 -2213.3373 -3383.4076 3383.4076 +Loop time of 0.139281 on 1 procs for 141 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29925176 -2213.33732341 -2213.33732717 + Force two-norm initial, final = 0.434158 0.00893565 + Force max component initial, final = 0.0470028 0.000594362 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 141 141 + +Pair time (%) = 0.124336 (89.2702) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00112438 (0.807276) +Outpt time (%) = 0.000935078 (0.67136) +Other time (%) = 0.0128851 (9.25115) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2941 0 -2213.3373 -2213.3373 -3383.4097 3383.4097 + 2942 5.2059646e-08 -2213.3373 -2213.3373 -3383.4097 3383.4097 +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 = + -2213.33732717 -2213.33732717 -2213.33732717 + Force two-norm initial, final = 0.00893565 0.00893565 + Force max component initial, final = 0.000594362 0.000594362 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.001863 (87.7879) +Neigh time (%) = 0 (0) +Comm time (%) = 1.81198e-05 (0.853837) +Outpt time (%) = 0 (0) +Other time (%) = 0.000241041 (11.3583) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2850 0 -2213.2975 -2213.2975 -3387.9847 3387.9847 + 2860 0.0055823181 -2213.2978 -2213.2978 -3387.9403 3387.9403 + 2870 0.061667606 -2213.3009 -2213.3009 -3387.3866 3387.3866 + 2880 0.28040102 -2213.3169 -2213.3169 -3383.542 3383.542 + 2890 0.016425309 -2213.3362 -2213.3362 -3381.9879 3381.9879 + 2900 0.0036740577 -2213.337 -2213.337 -3383.0278 3383.0278 + 2910 0.00068718826 -2213.3372 -2213.3372 -3383.243 3383.243 + 2920 1.2210735e-05 -2213.3372 -2213.3372 -3383.1796 3383.1796 + 2930 0.00062648135 -2213.3373 -2213.3373 -3383.3937 3383.3937 + 2940 0.00020952687 -2213.3373 -2213.3373 -3383.4007 3383.4007 + 2950 2.3197768e-06 -2213.3374 -2213.3374 -3383.422 3383.422 + 2953 3.4134449e-05 -2213.3374 -2213.3374 -3383.3966 3383.3966 +Loop time of 0.102542 on 1 procs for 103 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29749871 -2213.33735594 -2213.33735665 + Force two-norm initial, final = 0.264156 0.00652339 + Force max component initial, final = 0.028943 0.000510343 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 103 103 + +Pair time (%) = 0.0914626 (89.1953) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000837803 (0.817034) +Outpt time (%) = 0.000663996 (0.647536) +Other time (%) = 0.00957751 (9.34009) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2953 0 -2213.3374 -2213.3374 -3383.3968 3383.3968 + 2954 2.7745659e-08 -2213.3374 -2213.3374 -3383.3968 3383.3968 +Loop time of 0.00212383 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33735665 -2213.33735665 -2213.33735665 + Force two-norm initial, final = 0.00652339 0.00652339 + Force max component initial, final = 0.000510343 0.000510343 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00184512 (86.877) +Neigh time (%) = 0 (0) +Comm time (%) = 1.62125e-05 (0.763359) +Outpt time (%) = 0 (0) +Other time (%) = 0.000262499 (12.3597) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2900 0 -2213.2605 -2213.2605 -3387.5271 3387.5271 + 2910 0.023532648 -2213.2619 -2213.2619 -3387.715 3387.715 + 2920 0.21687818 -2213.2733 -2213.2733 -3388.6457 3388.6457 + 2930 0.52869335 -2213.3017 -2213.3017 -3381.5177 3381.5177 + 2940 0.11049193 -2213.3284 -2213.3284 -3376.6317 3376.6317 + 2950 0.045043611 -2213.3359 -2213.3359 -3381.1128 3381.1128 + 2960 0.0017087296 -2213.3369 -2213.3369 -3383.4991 3383.4991 + 2970 0.0031564971 -2213.3371 -2213.3371 -3383.4986 3383.4986 + 2980 0.0039539951 -2213.3373 -2213.3373 -3383.1731 3383.1731 + 2990 1.1694593e-05 -2213.3374 -2213.3374 -3383.4867 3383.4867 + 3000 0.00018348334 -2213.3374 -2213.3374 -3383.3741 3383.3741 + 3003 0.00020248882 -2213.3374 -2213.3374 -3383.3694 3383.3694 +Loop time of 0.102841 on 1 procs for 103 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.26054891 -2213.33737575 -2213.33737684 + Force two-norm initial, final = 0.545811 0.00561559 + Force max component initial, final = 0.109345 0.000540844 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 103 103 + +Pair time (%) = 0.0920005 (89.459) +Neigh time (%) = 0 (0) +Comm time (%) = 0.000822067 (0.799358) +Outpt time (%) = 0.000674963 (0.656318) +Other time (%) = 0.00934339 (9.08528) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 3003 0 -2213.3374 -2213.3374 -3383.3708 3383.3708 + 3004 2.0560756e-08 -2213.3374 -2213.3374 -3383.3708 3383.3708 +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 = + -2213.33737684 -2213.33737684 -2213.33737684 + Force two-norm initial, final = 0.00561559 0.00561559 + Force max component initial, final = 0.000540844 0.000540844 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00184917 (87.1853) +Neigh time (%) = 0 (0) +Comm time (%) = 1.71661e-05 (0.809353) +Outpt time (%) = 0 (0) +Other time (%) = 0.000254631 (12.0054) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2850 0 -2213.2961 -2213.2961 -3380.1957 3380.1957 + 2860 0.048892097 -2213.299 -2213.299 -3380.8124 3380.8124 + 2870 0.18260649 -2213.3089 -2213.3089 -3385.0468 3385.0468 + 2880 0.22594599 -2213.3193 -2213.3193 -3380.4494 3380.4494 + 2890 0.00091708291 -2213.3274 -2213.3274 -3383.4338 3383.4338 + 2900 0.031330615 -2213.3297 -2213.3297 -3384.5608 3384.5608 + 2910 0.14249658 -2213.3339 -2213.3339 -3382.2378 3382.2378 + 2920 0.028916293 -2213.3352 -2213.3352 -3383.5586 3383.5586 + 2930 0.004500852 -2213.3356 -2213.3356 -3383.5761 3383.5761 + 2940 0.006799684 -2213.3364 -2213.3364 -3383.3971 3383.3971 + 2950 0.00064331715 -2213.3368 -2213.3368 -3383.4312 3383.4312 + 2960 0.0051186859 -2213.3371 -2213.3371 -3383.4023 3383.4023 + 2970 2.8527835e-05 -2213.3373 -2213.3373 -3383.4006 3383.4006 + 2980 0.0002665594 -2213.3373 -2213.3373 -3383.3936 3383.3936 + 2981 0.00038318659 -2213.3373 -2213.3373 -3383.3965 3383.3965 +Loop time of 0.131982 on 1 procs for 131 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29611812 -2213.33733346 -2213.33733865 + Force two-norm initial, final = 0.811616 0.00807336 + Force max component initial, final = 0.101858 0.000624444 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 131 131 + +Pair time (%) = 0.115471 (87.4903) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00104737 (0.793573) +Outpt time (%) = 0.00086832 (0.657909) +Other time (%) = 0.0145948 (11.0582) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2981 0 -2213.3373 -2213.3373 -3383.3991 3383.3991 + 2982 4.2496903e-08 -2213.3373 -2213.3373 -3383.3991 3383.3991 +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 = + -2213.33733865 -2213.33733865 -2213.33733865 + Force two-norm initial, final = 0.00807336 0.00807336 + Force max component initial, final = 0.000624444 0.000624444 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.0018537 (85.8168) +Neigh time (%) = 0 (0) +Comm time (%) = 1.5974e-05 (0.739514) +Outpt time (%) = 0 (0) +Other time (%) = 0.000290394 (13.4437) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2900 0 -2213.3079 -2213.3079 -3383.9406 3383.9406 + 2910 0.0086761425 -2213.3084 -2213.3084 -3384.0733 3384.0733 + 2920 0.07727389 -2213.3125 -2213.3125 -3385.0182 3385.0182 + 2930 0.20826819 -2213.3239 -2213.3239 -3382.9613 3382.9613 + 2940 0.024661288 -2213.3348 -2213.3348 -3383.3869 3383.3869 + 2950 0.0094889886 -2213.3353 -2213.3353 -3383.5439 3383.5439 + 2960 0.00016262715 -2213.3366 -2213.3366 -3383.4541 3383.4541 + 2970 0.00052438096 -2213.3368 -2213.3368 -3383.4401 3383.4401 + 2980 0.0036855028 -2213.337 -2213.337 -3383.3971 3383.3971 + 2990 0.00094702197 -2213.3371 -2213.3371 -3383.4245 3383.4245 + 3000 0.00027191759 -2213.3371 -2213.3371 -3383.4147 3383.4147 + 3010 2.6868004e-05 -2213.3372 -2213.3372 -3383.4032 3383.4032 + 3020 3.4326287e-05 -2213.3372 -2213.3372 -3383.4119 3383.4119 + 3030 0.00046366645 -2213.3373 -2213.3373 -3383.4009 3383.4009 + 3039 0.0016517416 -2213.3374 -2213.3374 -3383.3868 3383.3868 +Loop time of 0.138398 on 1 procs for 139 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.30793939 -2213.33735408 -2213.3373668 + Force two-norm initial, final = 0.331632 0.00521015 + Force max component initial, final = 0.044046 0.000358135 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 139 139 + +Pair time (%) = 0.123294 (89.0865) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00112939 (0.816045) +Outpt time (%) = 0.000871181 (0.629476) +Other time (%) = 0.0131035 (9.46798) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 3039 0 -2213.3374 -2213.3374 -3383.3981 3383.3981 + 3040 1.7699021e-08 -2213.3374 -2213.3374 -3383.3981 3383.3981 +Loop time of 0.00225902 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.3373668 -2213.3373668 -2213.3373668 + Force two-norm initial, final = 0.00521015 0.00521015 + Force max component initial, final = 0.000358135 0.000358135 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00198412 (87.8311) +Neigh time (%) = 0 (0) +Comm time (%) = 1.66893e-05 (0.738786) +Outpt time (%) = 0 (0) +Other time (%) = 0.000258207 (11.4301) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 2950 0 -2213.2979 -2213.2979 -3387.412 3387.412 + 2960 0.028387401 -2213.2996 -2213.2996 -3387.2817 3387.2817 + 2970 0.14256695 -2213.3072 -2213.3072 -3385.8522 3385.8522 + 2980 0.26567844 -2213.32 -2213.32 -3381.9087 3381.9087 + 2990 0.64422957 -2213.3322 -2213.3322 -3379.4801 3379.4801 + 3000 0.00069254843 -2213.3346 -2213.3346 -3384.3949 3384.3949 + 3010 0.013278119 -2213.3354 -2213.3354 -3383.4515 3383.4515 + 3020 0.0012860708 -2213.3364 -2213.3364 -3383.6295 3383.6295 + 3030 0.00038326977 -2213.3365 -2213.3365 -3383.3199 3383.3199 + 3040 0.0027352604 -2213.3367 -2213.3367 -3383.5489 3383.5489 + 3050 0.010506166 -2213.3372 -2213.3372 -3383.4402 3383.4402 + 3060 0.0003790136 -2213.3373 -2213.3373 -3383.4123 3383.4123 + 3070 9.7286885e-05 -2213.3373 -2213.3373 -3383.3482 3383.3482 + 3080 0.00048021413 -2213.3373 -2213.3373 -3383.398 3383.398 +Loop time of 0.1292 on 1 procs for 130 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.29793187 -2213.33733144 -2213.33733655 + Force two-norm initial, final = 0.612798 0.00879314 + Force max component initial, final = 0.0619097 0.000782596 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 130 130 + +Pair time (%) = 0.114885 (88.9202) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00104713 (0.810476) +Outpt time (%) = 0.000799894 (0.619113) +Other time (%) = 0.0124681 (9.65023) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 3080 0 -2213.3373 -2213.3373 -3383.4013 3383.4013 + 3081 5.0412285e-08 -2213.3373 -2213.3373 -3383.4013 3383.4013 +Loop time of 0.00211906 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33733655 -2213.33733655 -2213.33733655 + Force two-norm initial, final = 0.00879314 0.00879314 + Force max component initial, final = 0.000782596 0.000782596 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00185013 (87.3087) +Neigh time (%) = 0 (0) +Comm time (%) = 1.5974e-05 (0.753825) +Outpt time (%) = 0 (0) +Other time (%) = 0.000252962 (11.9374) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 3000 0 -2213.277 -2213.277 -3391.6365 3391.6365 + 3010 0.03530286 -2213.2791 -2213.2791 -3391.2779 3391.2779 + 3020 0.15913761 -2213.2876 -2213.2876 -3388.1048 3388.1048 + 3030 0.37569588 -2213.3063 -2213.3063 -3385.0763 3385.0763 + 3040 1.0275607 -2213.3322 -2213.3322 -3375.8678 3375.8678 + 3050 0.0010396951 -2213.3341 -2213.3341 -3383.8493 3383.8493 + 3060 0.011777798 -2213.3349 -2213.3349 -3382.7379 3382.7379 + 3070 0.0039130565 -2213.3352 -2213.3352 -3383.1142 3383.1142 + 3080 0.014196489 -2213.3359 -2213.3359 -3382.9828 3382.9828 + 3090 0.0021990272 -2213.3366 -2213.3366 -3383.2612 3383.2612 + 3100 0.001529451 -2213.3369 -2213.3369 -3383.5083 3383.5083 + 3110 0.00032865941 -2213.3369 -2213.3369 -3383.3875 3383.3875 + 3120 0.0025721497 -2213.337 -2213.337 -3383.3502 3383.3502 + 3130 0.00025569874 -2213.3373 -2213.3373 -3383.3815 3383.3815 + 3135 2.6274736e-05 -2213.3373 -2213.3373 -3383.4255 3383.4255 +Loop time of 0.13408 on 1 procs for 135 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.27702968 -2213.33732752 -2213.33732812 + Force two-norm initial, final = 0.685513 0.00993284 + Force max component initial, final = 0.0928461 0.000788965 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 135 135 + +Pair time (%) = 0.119282 (88.9635) +Neigh time (%) = 0 (0) +Comm time (%) = 0.00109792 (0.818853) +Outpt time (%) = 0.000866413 (0.646191) +Other time (%) = 0.0128334 (9.57142) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14256 +Ave neighs/atom = 27.8982 +Neighbor list builds = 0 +Dangerous builds = 0 +Memory usage per processor = 4.12988 Mbytes +Step Temp PotEng pe Press press + 3135 0 -2213.3373 -2213.3373 -3383.4257 3383.4257 + 3136 6.4327384e-08 -2213.3373 -2213.3373 -3383.4257 3383.4257 +Loop time of 0.00211 on 1 procs for 1 steps with 511 atoms + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -2213.33732812 -2213.33732812 -2213.33732812 + Force two-norm initial, final = 0.00993284 0.00993284 + Force max component initial, final = 0.000788965 0.000788965 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 1 1 + +Pair time (%) = 0.00184989 (87.6723) +Neigh time (%) = 0 (0) +Comm time (%) = 1.50204e-05 (0.711864) +Outpt time (%) = 0 (0) +Other time (%) = 0.000245094 (11.6158) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 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 33.69 on 1 procs for 22 steps with 511 atoms + +TAD stats: + NEB time (%) = 12.7309 (37.7882) + Dynamics time (%) = 0 (0) + Quench time (%) = 0 (0) + Comm time (%) = 0 (0) + Output time (%) = 0 (0) + Other time (%) = 20.9592 (62.2118) + +Nlocal: 511 ave 511 max 511 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14256 ave 14256 max 14256 min +Histogram: 1 0 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.1Feb14.linux.3 b/examples/tad/log.tad.neb.1Feb14.linux.3 new file mode 100644 index 000000000..082627abe --- /dev/null +++ b/examples/tad/log.tad.neb.1Feb14.linux.3 @@ -0,0 +1,1160 @@ +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1150 11.655403 6.623367 0.37727152 0.76155939 11.869357 5.1084996 2.1559148 2.7280904 0 -2213.2803 0.5 -2208.1718 1 -2210.3277 +1170 4.7587056 2.5497659 0.28961009 0.36634508 5.1541766 3.0789997 0.13415551 2.8540646 0 -2213.2869 0.50281698 -2210.2079 1 -2210.342 +1190 12.168021 1.8658899 0.36618144 2.2269274 12.857337 9.7752808 6.7364544 6.4408052 0 -2213.3341 0.41564254 -2203.5588 1 -2210.2953 +1210 2.649171 0.60292114 0.05495436 0.26092736 4.6358608 4.3862492 1.4262966 5.7874866 0 -2213.3367 0.39663086 -2208.9504 1 -2210.3767 +1230 1.8790159 0.26334797 0.041853913 0.35789306 0.35789306 2.9590172 0 4.8074388 0 -2213.3372 0.42379805 -2212.4629 1 -2210.3781 +1250 2.6431198 0.71748109 0.1311512 1.3877407 1.3877407 2.9814062 0 4.1352904 0 -2213.3371 0.4359116 -2213.0429 1 -2210.3557 +1270 0.69952256 0.081791827 0.0096737834 0.16157106 0.16157106 2.9577185 0 3.8000208 0 -2213.3374 0.45507181 -2213.2784 1 -2210.3796 +1290 0.1878859 0.096073712 0.002602728 0.1878859 0.1878859 2.9578416 0 3.5710804 0 -2213.3374 0.49708897 -2213.2468 1 -2210.3795 +1310 0.17455134 0.090446533 0.0020725712 0.17455134 0.17455134 2.9577799 0 3.5672895 0 -2213.3374 0.49856509 -2213.2419 1 -2210.3796 +1330 0.029391087 0.0097306856 0.0015753555 0.019109598 0.019109598 2.9573982 0 3.5680488 0 -2213.3374 0.49961801 -2213.2382 1 -2210.38 +1350 0.021768544 0.011173414 0.00056151234 0.021768544 0.021768544 2.9573998 0 3.5708607 0 -2213.3374 0.50042798 -2213.2372 1 -2210.38 +Climbing replica = 3 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1350 0.021768544 0.011173414 0.00056151234 0.021768544 0.021768544 2.9573998 0 3.5708607 0 -2213.3374 0.50042798 -2213.2372 1 -2210.38 +1365 0.008590463 0.0041921385 0.00055543123 0.0081998356 0.0081998356 2.9573947 0 3.5707997 0 -2213.3374 0.50043124 -2213.2373 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 0.37631521 0.062040617 0.28922426 0.37631521 0.31608195 0.47457759 0.43513848 1.9216848 0 -2213.2864 0.49932564 -2212.8118 1 -2213.247 +1590 0.49508538 0.067720772 0.14462011 0.17305032 0.49523161 0.51561487 0.51288666 1.7448604 0 -2213.3345 0.50937587 -2212.8189 1 -2213.3318 +1610 0.096647237 0.018225311 0.070642796 0.092472061 0.097237466 0.50968961 0.50770195 1.7438366 0 -2213.3355 0.5062271 -2212.8258 1 -2213.3335 +1630 0.063220791 0.0054937767 0.055270464 0.059359623 0.063543494 0.50969416 0.50923515 1.7419886 0 -2213.3367 0.49853087 -2212.827 1 -2213.3363 +1650 0.043477412 0.0039830103 0.036962396 0.043477412 0.041554479 0.50994506 0.50977068 1.7403296 0 -2213.3372 0.50020449 -2212.8272 1 -2213.337 +1670 0.021654488 0.0015019133 0.016215279 0.021654488 0.014593058 0.50999621 0.50988567 1.7408626 0 -2213.3373 0.49993536 -2212.8273 1 -2213.3371 +1680 0.0090333313 0.00076727425 0.0081760461 0.0090333313 0.0088347987 0.51008566 0.51007462 1.7415605 0 -2213.3374 0.49990403 -2212.8273 1 -2213.3374 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1680 0.0090333313 0.0008602468 0.0081760461 0.0090333313 0.0088347987 0.51008566 0.51007462 1.7415605 0 -2213.3374 0.49990403 -2212.8273 1 -2213.3374 +1681 0.0090333313 0.0008602468 0.0081760461 0.0090333313 0.0088347987 0.51008566 0.51007462 1.7415605 0 -2213.3374 0.49990403 -2212.8273 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1950 9.6657851 5.3346902 0.37727152 0.4208685 10.093401 3.9041761 0.94396547 2.0488761 0 -2213.2803 0.5 -2209.3761 1 -2210.3201 +1970 3.5703456 1.9046783 0.28926367 0.27186762 0.27186762 2.9614213 0 2.164261 0 -2213.2869 0.50730328 -2210.9134 1 -2210.3255 +1990 1.3175579 0.27621448 0.21821719 0.19986979 0.19986979 2.9650079 0 2.2602284 0 -2213.302 0.48132786 -2211.6786 1 -2210.337 +2010 0.68953937 0.14518895 0.15124704 0.13808264 0.13808264 2.9681464 0 2.3006511 0 -2213.3196 0.49193377 -2211.6678 1 -2210.3515 +2030 0.30705185 0.060283358 0.10707839 0.098692753 0.098692753 2.9696588 0 2.2489876 0 -2213.3285 0.48419806 -2211.6092 1 -2210.3589 +2050 0.19442379 0.023950356 0.06489944 0.061363881 0.061363881 2.9705054 0 2.2426193 0 -2213.3342 0.49565513 -2211.4433 1 -2210.3637 +2070 0.18508385 0.060438713 0.031019993 0.028910411 0.028910411 2.9707895 0 2.2476972 0 -2213.3372 0.50185564 -2211.323 1 -2210.3664 +2090 0.032257793 0.015432254 0.012356329 0.01583808 0.01583808 2.9707807 0 2.2467921 0 -2213.3373 0.50089252 -2211.3265 1 -2210.3665 +2110 0.023787309 0.013959665 0.0074729519 0.011006729 0.011006729 2.9707153 0 2.2493032 0 -2213.3373 0.49857021 -2211.3299 1 -2210.3666 +2130 0.037024499 0.013400618 0.0056396358 0.0069419372 0.0069419372 2.9706598 0 2.2552663 0 -2213.3374 0.49964461 -2211.3091 1 -2210.3667 +2134 0.0062371627 0.0010604179 0.0024792771 0.0051507344 0.0051507344 2.9706521 0 2.2561897 0 -2213.3374 0.4997162 -2211.3059 1 -2210.3667 +Climbing replica = 3 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2134 0.0062371627 0.0010604179 0.0024792771 0.0051507344 0.0051507344 2.9706521 0 2.2561897 0 -2213.3374 0.4997162 -2211.3059 1 -2210.3667 +2135 0.0062371627 0.0010604179 0.0024792771 0.0051507344 0.0051507344 2.9706521 0 2.2561897 0 -2213.3374 0.4997162 -2211.3059 1 -2210.3667 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2350 1.0432312 0.23681986 0.37727152 0.5286323 1.0450377 0.49993485 0.54308295 1.8032503 0 -2213.2803 0.5 -2212.7804 1 -2213.3234 +2370 0.32588941 0.07261759 0.28879688 0.22236687 0.33149586 0.47991658 0.52382502 1.7939735 0 -2213.2865 0.50093827 -2212.8066 1 -2213.3304 +2390 0.24564798 0.028620795 0.17429965 0.18460234 0.24603682 0.50353019 0.51377254 1.7392869 0 -2213.3247 0.4967856 -2212.8212 1 -2213.335 +2410 0.28510079 0.04123217 0.18221688 0.22862042 0.28500855 0.50902655 0.51141041 1.745256 0 -2213.3336 0.4976335 -2212.8245 1 -2213.3359 +2430 0.052811851 0.00563517 0.052811851 0.016440523 0.036211547 0.50861931 0.51059277 1.7391872 0 -2213.3353 0.50016204 -2212.8267 1 -2213.3373 +2450 0.037318241 0.0038284565 0.037318241 0.021343084 0.029317022 0.509509 0.51030954 1.7381816 0 -2213.3365 0.50043051 -2212.827 1 -2213.3373 +2470 0.038775079 0.0032510862 0.037848871 0.02401445 0.038776092 0.50992771 0.51017585 1.7410804 0 -2213.3371 0.49955927 -2212.8272 1 -2213.3374 +2490 0.015220222 0.0013135423 0.015220222 0.0052032003 0.010311152 0.50998556 0.51014005 1.740484 0 -2213.3372 0.50004268 -2212.8272 1 -2213.3374 +2505 0.0082754488 0.00064890294 0.0082754488 0.0022527963 0.0049366366 0.51005781 0.51011214 1.7412231 0 -2213.3373 0.49996 -2212.8273 1 -2213.3374 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2505 0.0082754488 0.00064890294 0.0082754488 0.0022527963 0.0049366366 0.51005781 0.51011214 1.7412231 0 -2213.3373 0.49996 -2212.8273 1 -2213.3374 +2506 0.0082754488 0.00064890294 0.0082754488 0.0022527963 0.0049366366 0.51005781 0.51011214 1.7412231 0 -2213.3373 0.49996 -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 0.8250835 11.389176 4.4319879 1.4308224 2.1514825 0 -2213.2803 0.5 -2208.8483 1 -2210.2791 +2820 4.0436247 2.1803054 0.2894622 0.40118911 0.40118911 2.9842365 0 2.2777562 0 -2213.287 0.50705229 -2210.6071 1 -2210.3027 +2840 1.5773967 0.4461482 0.20811191 0.28009017 0.28009017 2.9752609 0 2.3598821 0 -2213.3039 0.47857988 -2211.4863 1 -2210.3287 +2860 0.68911241 0.19203221 0.14253638 0.16692237 0.16692237 2.970276 0 2.3696554 0 -2213.3222 0.47852771 -2211.6008 1 -2210.352 +2880 0.32856538 0.13522083 0.081242059 0.07837022 0.07837022 2.9702769 0 2.3008869 0 -2213.3321 0.49323187 -2211.3635 1 -2210.3618 +2900 0.49101254 0.26913253 0.049950068 0.04943106 0.04943106 2.970561 0 2.2816379 0 -2213.3354 0.4980792 -2211.2989 1 -2210.3648 +2920 0.05642442 0.012239463 0.038750908 0.037652288 0.037652288 2.9706114 0 2.276937 0 -2213.3361 0.49895012 -2211.2916 1 -2210.3655 +2940 0.025922444 0.0084010188 0.005891303 0.0070933203 0.0070933203 2.9706436 0 2.2661324 0 -2213.3374 0.50113114 -2211.275 1 -2210.3667 +2956 0.0080394385 0.0030264431 0.0039976177 0.0048911767 0.0048911767 2.9706361 0 2.2649606 0 -2213.3374 0.50024383 -2211.2842 1 -2210.3667 +Climbing replica = 3 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2956 0.0080394385 0.0030264431 0.0039976177 0.0048911767 0.0048911767 2.9706361 0 2.2649606 0 -2213.3374 0.50024383 -2211.2842 1 -2210.3667 +2957 0.0080394385 0.0030264431 0.0039976177 0.0048911767 0.0048911767 2.9706361 0 2.2649606 0 -2213.3374 0.50024383 -2211.2842 1 -2210.3667 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1600 0.56711993 0.059790777 0.46950903 0.56711993 0.46950903 0 0.063796567 0.37735201 0 -2213.2368 0.5 -2213.2863 1 -2213.3006 +1620 0.37728779 0.049822678 0.37728779 0.2980662 0.37728779 0 0.064947299 0.35781097 0 -2213.2466 0.47302518 -2213.2908 1 -2213.3116 +1640 1.1356188 0.092269052 0.85491055 1.1356188 1.1356188 0.014705392 0 0.20761272 0 -2213.3224 0.63153165 -2213.3234 1 -2213.3077 +1660 0.093409021 0.022481161 0.090628639 0.080828876 0.10328889 0.00042295725 0.001546832 0.17432937 0 -2213.3351 0.63282304 -2213.3347 1 -2213.3362 +1680 0.05730939 0.0070753791 0.05730939 0.038284541 0.047732049 0.00015510953 0.00075320232 0.13260327 0 -2213.3366 0.59847613 -2213.3365 1 -2213.3372 +1700 0.074580537 0.0044864997 0.074580537 0.048941284 0.039270012 0.00012288786 0.0002377536 0.073092954 0 -2213.3372 0.56388012 -2213.3371 1 -2213.3373 +1719 0.0091413045 0.00143622 0.0081546353 0.0069072537 0.015815925 0.00011744641 0.0001346665 0.047819775 0 -2213.3374 0.55147211 -2213.3372 1 -2213.3374 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1719 0.015815925 0.002332424 0.0081546353 0.0069072537 0.015815925 0.00011744641 0.0001346665 0.047819775 0 -2213.3374 0.55147211 -2213.3372 1 -2213.3374 +1739 0.016245919 0.0022793607 0.0072534898 0.0053717856 0.016245919 0.00012843658 0.00014454598 0.048550935 0 -2213.3374 0.54937472 -2213.3372 1 -2213.3374 +1759 0.026278869 0.0050675092 0.0023037599 0.0023764282 0.026278869 0.00041401846 0.0004151716 0.07037529 0 -2213.3374 0.50882407 -2213.337 1 -2213.3374 +1779 0.029907932 0.0022125293 0.00090183082 0.00055845064 0.029907932 0.00051123473 0.00051147292 0.078745153 0 -2213.3374 0.50413506 -2213.3369 1 -2213.3374 +1799 0.051181924 0.0032978554 0.0014251646 0.00083561875 0.051181924 0.00098450416 0.00098453211 0.10802681 0 -2213.3374 0.50065932 -2213.3364 1 -2213.3374 +1819 0.15211466 0.0091059125 0.00077283547 0.00043808731 0.15211466 0.0019368225 0.0019368318 0.14191192 0 -2213.3374 0.50026772 -2213.3355 1 -2213.3374 +1839 0.051419528 0.0037110227 7.0357881e-05 3.7685692e-05 0.051419528 0.0020507638 0.0020507663 0.16158875 0 -2213.3374 0.5001962 -2213.3353 1 -2213.3374 +1859 0.10768963 0.0080160848 1.9310852e-05 1.4595582e-05 0.10768963 0.0071866552 0.0071866553 0.30634301 0 -2213.3374 0.50000493 -2213.3302 1 -2213.3374 +1879 1.8636042 0.23692524 8.1198092e-05 4.5988006e-05 1.8636042 0.050271575 0.050271575 0.16798151 0 -2213.3374 0.50000022 -2213.2871 1 -2213.3374 +1899 0.27933374 0.015115224 7.5609131e-06 5.9550599e-06 0.27933374 0.0014738722 0.0014738722 0.073898711 0 -2213.3374 0.50000575 -2213.3359 1 -2213.3374 +1919 0.021428456 0.0019311336 2.0958739e-06 3.5279509e-06 0.021428456 0.00036982768 0.00036982768 0.070265898 0 -2213.3374 0.50000682 -2213.337 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1650 1.0087749 0.25859158 0.46950903 0.3123916 1.0121285 0.46818994 0.55533771 1.8022573 0 -2213.2368 0.5 -2212.7686 1 -2213.3239 +1670 0.3760349 0.064912734 0.3760349 0.14496665 0.34486733 0.45356691 0.53272688 1.8024719 0 -2213.2471 0.50011352 -2212.7935 1 -2213.3262 +1690 0.50893818 0.071474945 0.1710197 0.14917806 0.5105945 0.51320524 0.51809632 1.7459328 0 -2213.3315 0.48514699 -2212.8183 1 -2213.3364 +1710 0.10678995 0.023640357 0.093808384 0.051762438 0.11163855 0.50799041 0.51159281 1.744429 0 -2213.3333 0.48977456 -2212.8253 1 -2213.3369 +1730 0.043244014 0.0040274665 0.043244014 0.023182521 0.040481485 0.50936493 0.51042894 1.7423514 0 -2213.3361 0.50195844 -2212.8268 1 -2213.3372 +1750 0.069865375 0.0055848161 0.055027996 0.064177964 0.069859084 0.51006501 0.51014773 1.7418588 0 -2213.3372 0.49930786 -2212.8272 1 -2213.3373 +1770 0.011559541 0.0011902993 0.011559541 0.004775633 0.010410852 0.51003939 0.51012371 1.7417624 0 -2213.3373 0.49947893 -2212.8273 1 -2213.3374 +1778 0.0099514197 0.00084423473 0.0099514197 0.0041670152 0.0072188647 0.51004604 0.51011365 1.7417131 0 -2213.3373 0.49968368 -2212.8273 1 -2213.3374 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1778 0.0099514197 0.00084423473 0.0099514197 0.0041670152 0.0072188647 0.51004604 0.51011365 1.7417131 0 -2213.3373 0.49968368 -2212.8273 1 -2213.3374 +1779 0.0099514197 0.00084423473 0.0099514197 0.0041670152 0.0072188647 0.51004604 0.51011365 1.7417131 0 -2213.3373 0.49968368 -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 0.45158551 1.0055752 0.47723776 0.52912899 1.8163069 0 -2213.2368 0.5 -2212.7595 1 -2213.2886 +1720 0.37653582 0.076126955 0.37653582 0.33479881 0.37342375 0.46150016 0.51175893 1.8153538 0 -2213.2469 0.50057874 -2212.7854 1 -2213.2972 +1740 0.48421506 0.0728724 0.17406884 0.20678786 0.48496844 0.51447763 0.51318329 1.7414681 0 -2213.3321 0.48919737 -2212.8176 1 -2213.3308 +1760 0.11958911 0.021000904 0.090968876 0.11958911 0.1112125 0.50932249 0.50913737 1.7418439 0 -2213.3338 0.49260757 -2212.8244 1 -2213.3336 +1780 0.041217387 0.0043633793 0.040638561 0.03666308 0.041585436 0.5096176 0.51023951 1.7439897 0 -2213.3364 0.50155258 -2212.8268 1 -2213.337 +1800 0.073672214 0.0058006708 0.059148663 0.073672214 0.060768572 0.51006809 0.51008702 1.74134 0 -2213.3372 0.49961848 -2212.8272 1 -2213.3373 +1820 0.011544229 0.0015448237 0.011410796 0.011452177 0.011501358 0.51005965 0.51010575 1.7414256 0 -2213.3373 0.49970386 -2212.8273 1 -2213.3374 +1829 0.0084339438 0.00081805474 0.0084339438 0.0057736536 0.0064021419 0.51006242 0.51010364 1.7416053 0 -2213.3373 0.49982802 -2212.8273 1 -2213.3374 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1829 0.0084339438 0.00081805474 0.0084339438 0.0057736536 0.0064021419 0.51006242 0.51010364 1.7416053 0 -2213.3373 0.49982802 -2212.8273 1 -2213.3374 +1830 0.0084339438 0.00081805474 0.0084339438 0.0057736536 0.0064021419 0.51006242 0.51010364 1.7416053 0 -2213.3373 0.49982802 -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 0.56711993 0.61358093 1.036002 0.5323373 0.52213924 1.7161665 0 -2213.3006 0.5 -2212.7682 1 -2213.2904 +1670 0.34444549 0.05840787 0.29223001 0.27832774 0.34489734 0.51675798 0.50552404 1.7199964 0 -2213.3119 0.50129146 -2212.7952 1 -2213.3007 +1690 0.40859834 0.058937427 0.19332401 0.32550787 0.40881025 0.51288895 0.51071056 1.7538205 0 -2213.3314 0.50596175 -2212.8185 1 -2213.3293 +1710 0.097231617 0.014624412 0.090881324 0.088545281 0.09780361 0.51072881 0.5094367 1.7494102 0 -2213.333 0.50404458 -2212.8223 1 -2213.3317 +1730 0.095763903 0.009607893 0.058636241 0.089657781 0.095711 0.51039537 0.50989692 1.7355084 0 -2213.3362 0.4977966 -2212.8258 1 -2213.3357 +1750 0.13842726 0.01422523 0.071873346 0.12758913 0.13845228 0.51037535 0.51007144 1.7432003 0 -2213.337 0.50118345 -2212.8266 1 -2213.3367 +1770 0.019438051 0.0012874165 0.016553874 0.019438051 0.018501875 0.5101444 0.51004564 1.7414999 0 -2213.3372 0.50020817 -2212.827 1 -2213.3371 +1790 0.015466648 0.0011721601 0.012401051 0.015466648 0.014726894 0.51012532 0.5100667 1.7413708 0 -2213.3373 0.49998454 -2212.8271 1 -2213.3372 +1810 0.012967682 0.0011893071 0.010830629 0.012725175 0.012969662 0.51011371 0.51007877 1.7415377 0 -2213.3373 0.49997417 -2212.8272 1 -2213.3373 +1822 0.0096848725 0.00059153325 0.0079678337 0.0096848725 0.0088970062 0.51010904 0.51008249 1.7416261 0 -2213.3373 0.49997495 -2212.8272 1 -2213.3373 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1822 0.0096848725 0.00057893692 0.0079678337 0.0096848725 0.0088970062 0.51010904 0.51008249 1.7416261 0 -2213.3373 0.49997495 -2212.8272 1 -2213.3373 +1823 0.0096848725 0.00057893692 0.0079678337 0.0096848725 0.0088970062 0.51010904 0.51008249 1.7416261 0 -2213.3373 0.49997495 -2212.8272 1 -2213.3373 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1700 1.0554931 0.2708554 0.56711993 0.46133752 1.0555418 0.52992465 0.51787919 1.7622591 0 -2213.3006 0.5 -2212.7706 1 -2213.2885 +1720 0.36058895 0.077589681 0.29370825 0.31855712 0.3606974 0.51279203 0.49860415 1.7602009 0 -2213.3118 0.50010605 -2212.799 1 -2213.2977 +1740 0.41890649 0.065768798 0.1969582 0.15188948 0.41950237 0.51173245 0.51165045 1.7459839 0 -2213.3315 0.50347622 -2212.8198 1 -2213.3314 +1760 0.20973014 0.031141141 0.10308733 0.085693333 0.21006138 0.5101343 0.50990137 1.7410468 0 -2213.3347 0.50212671 -2212.8246 1 -2213.3345 +1780 0.056318477 0.0065723323 0.050059407 0.051897803 0.057084578 0.50972611 0.50951454 1.741262 0 -2213.3355 0.5012844 -2212.8257 1 -2213.3353 +1800 0.0159881 0.0017407539 0.015405554 0.0159881 0.015676031 0.5100716 0.510055 1.7410666 0 -2213.3372 0.4999505 -2212.8271 1 -2213.3372 +1820 0.018966953 0.0016478622 0.014860402 0.013799679 0.019130364 0.51008276 0.51007311 1.7413086 0 -2213.3373 0.50014845 -2212.8272 1 -2213.3373 +1838 0.0045986997 0.00056971251 0.0044062428 0.0045986997 0.0046389588 0.51009389 0.51009272 1.7419242 0 -2213.3374 0.50020281 -2212.8273 1 -2213.3374 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1838 0.0046389588 0.00076457633 0.0044062428 0.0045986997 0.0046389588 0.51009389 0.51009272 1.7419242 0 -2213.3374 0.50020281 -2212.8273 1 -2213.3374 +1839 0.0046389588 0.00076457633 0.0044062428 0.0045986997 0.0046389588 0.51009389 0.51009272 1.7419242 0 -2213.3374 0.50020281 -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 0.56711993 0.45332074 1.0533066 0.52993902 0.51761701 1.7621982 0 -2213.3006 0.5 -2212.7706 1 -2213.2882 +1770 0.36097417 0.077470485 0.29374383 0.32167826 0.36110649 0.51291801 0.49825767 1.760237 0 -2213.3118 0.50007824 -2212.7989 1 -2213.2972 +1790 0.42044944 0.066063267 0.19716793 0.16619566 0.42105528 0.51177778 0.51153431 1.7461324 0 -2213.3315 0.50351426 -2212.8197 1 -2213.3313 +1810 0.21021593 0.031190103 0.10301279 0.094228268 0.21055079 0.51014943 0.50985927 1.7410336 0 -2213.3347 0.50218246 -2212.8245 1 -2213.3344 +1830 0.056554784 0.0066024583 0.050040383 0.052673847 0.057330516 0.5097354 0.50949897 1.7412824 0 -2213.3355 0.50130981 -2212.8257 1 -2213.3352 +1850 0.016196895 0.0017286568 0.015442307 0.016196895 0.015675561 0.51007212 0.51005328 1.7410704 0 -2213.3372 0.49994183 -2212.8271 1 -2213.3372 +1870 0.018865856 0.0016297694 0.014819307 0.014270288 0.019029924 0.51008308 0.51007185 1.7413106 0 -2213.3373 0.50014569 -2212.8272 1 -2213.3373 +1888 0.0046476779 0.00057074814 0.004414145 0.0046476779 0.0046593789 0.51009393 0.5100926 1.7419225 0 -2213.3374 0.50020814 -2212.8273 1 -2213.3374 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1888 0.0046593789 0.000777761 0.004414145 0.0046476779 0.0046593789 0.51009393 0.5100926 1.7419225 0 -2213.3374 0.50020814 -2212.8273 1 -2213.3374 +1889 0.0046593789 0.000777761 0.004414145 0.0046476779 0.0046593789 0.51009393 0.5100926 1.7419225 0 -2213.3374 0.50020814 -2212.8273 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1800 1.0519109 0.27050914 0.56711993 0.45170761 1.051972 0.52987286 0.51751819 1.7619977 0 -2213.3006 0.5 -2212.7707 1 -2213.2882 +1820 0.36113305 0.077297227 0.29373567 0.32391198 0.36127641 0.51293153 0.4981247 1.7600859 0 -2213.3118 0.50006196 -2212.7989 1 -2213.297 +1840 0.42223043 0.066302926 0.19735826 0.18514337 0.42283159 0.51179259 0.51146307 1.7461349 0 -2213.3315 0.50350158 -2212.8197 1 -2213.3312 +1860 0.21058668 0.031156757 0.10289205 0.10550174 0.21091771 0.51014474 0.50984212 1.7409793 0 -2213.3347 0.50219284 -2212.8246 1 -2213.3344 +1880 0.056750806 0.006633815 0.050057872 0.053283973 0.057518437 0.50973044 0.50951057 1.7412547 0 -2213.3355 0.50130791 -2212.8257 1 -2213.3353 +1900 0.016339625 0.001694397 0.015525667 0.016339625 0.015619752 0.51007116 0.51005338 1.7410656 0 -2213.3372 0.49993791 -2212.8271 1 -2213.3372 +1920 0.018661057 0.0015979212 0.014776016 0.01488279 0.018826802 0.51008239 0.51007167 1.7413035 0 -2213.3373 0.50014527 -2212.8272 1 -2213.3373 +1938 0.0046794338 0.00056869219 0.0044307817 0.0046794338 0.0046651665 0.51009388 0.5100926 1.7419191 0 -2213.3374 0.50021035 -2212.8273 1 -2213.3374 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1938 0.0046794338 0.00078344924 0.0044307817 0.0046794338 0.0046651665 0.51009388 0.5100926 1.7419191 0 -2213.3374 0.50021035 -2212.8273 1 -2213.3374 +1939 0.0046794338 0.00078344924 0.0044307817 0.0046794338 0.0046651665 0.51009388 0.5100926 1.7419191 0 -2213.3374 0.50021035 -2212.8273 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1850 1.0542929 0.27142291 0.56711993 0.46685278 1.0543278 0.52935247 0.51865787 1.7612576 0 -2213.3006 0.5 -2212.7712 1 -2213.2899 +1870 0.35982398 0.077137473 0.29354957 0.3189083 0.35990469 0.51236089 0.49920178 1.7591312 0 -2213.3118 0.50011078 -2212.7995 1 -2213.2987 +1890 0.4241491 0.066094448 0.19746537 0.21419006 0.42467467 0.51164445 0.51169397 1.7453955 0 -2213.3315 0.50322725 -2212.8198 1 -2213.3315 +1910 0.21026186 0.030908291 0.10269265 0.12388982 0.21055379 0.51004519 0.50996328 1.7407679 0 -2213.3347 0.50195727 -2212.8246 1 -2213.3346 +1930 0.056696187 0.0066531722 0.050250045 0.052744178 0.057369776 0.5096583 0.50964826 1.7410075 0 -2213.3355 0.50116564 -2212.8258 1 -2213.3355 +1950 0.015991344 0.0015610326 0.015803124 0.015991344 0.01531537 0.51006285 0.510063 1.7410153 0 -2213.3372 0.49996424 -2212.8271 1 -2213.3372 +1970 0.018039571 0.001519147 0.014703565 0.016549568 0.018212114 0.51007675 0.51007695 1.7412532 0 -2213.3373 0.50015812 -2212.8272 1 -2213.3373 +1988 0.0046081129 0.00055249275 0.0045001616 0.0046081129 0.004600033 0.51009338 0.51009324 1.7419066 0 -2213.3374 0.50019493 -2212.8273 1 -2213.3374 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1988 0.0046081129 0.00074677414 0.0045001616 0.0046081129 0.004600033 0.51009338 0.51009324 1.7419066 0 -2213.3374 0.50019493 -2212.8273 1 -2213.3374 +1989 0.0046081129 0.00074677414 0.0045001616 0.0046081129 0.004600033 0.51009338 0.51009324 1.7419066 0 -2213.3374 0.50019493 -2212.8273 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1900 1.0475705 0.27151147 0.56711993 0.45531077 1.0476066 0.5288493 0.51700566 1.7606493 0 -2213.3006 0.5 -2212.7717 1 -2213.2887 +1920 0.35983731 0.0748535 0.29363729 0.33500646 0.35993323 0.51231874 0.49780345 1.7583415 0 -2213.3118 0.50013393 -2212.7995 1 -2213.2973 +1940 0.43014426 0.066867058 0.1982894 0.24404767 0.43065758 0.51154511 0.51182809 1.7448225 0 -2213.3315 0.50309317 -2212.82 1 -2213.3318 +1960 0.21169632 0.031657573 0.10247704 0.14230229 0.21196308 0.50993042 0.51013387 1.7402454 0 -2213.3347 0.5018717 -2212.8248 1 -2213.3349 +1980 0.056763335 0.0066520209 0.050282447 0.051829321 0.057365343 0.50956684 0.50982967 1.7406295 0 -2213.3355 0.50106302 -2212.8259 1 -2213.3357 +2000 0.016127174 0.001435289 0.016127174 0.015503663 0.014880965 0.51005124 0.51007617 1.7409638 0 -2213.3372 0.49993676 -2212.8271 1 -2213.3372 +2020 0.019453999 0.0017101077 0.014362677 0.019453999 0.017332016 0.51006883 0.51008439 1.7411919 0 -2213.3373 0.50014895 -2212.8272 1 -2213.3373 +2038 0.0046506254 0.00060193009 0.0046134971 0.0046506254 0.0045910382 0.51009256 0.51009385 1.7418789 0 -2213.3374 0.50020284 -2212.8273 1 -2213.3374 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2038 0.0046506254 0.0007676985 0.0046134971 0.0046506254 0.0045910382 0.51009256 0.51009385 1.7418789 0 -2213.3374 0.50020284 -2212.8273 1 -2213.3374 +2039 0.0046506254 0.0007676985 0.0046134971 0.0046506254 0.0045910382 0.51009256 0.51009385 1.7418789 0 -2213.3374 0.50020284 -2212.8273 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1700 0.61358093 0.064789466 0.61358093 0.42678186 0.61358093 0 0.017938475 0.22944927 0 -2213.2904 0.5 -2213.3089 1 -2213.3083 +1720 0.27845098 0.022231774 0.27845098 0.24815641 0.27845098 0 0.013391695 0.21270391 0 -2213.3006 0.48046391 -2213.3133 1 -2213.314 +1740 0.16991631 0.016611998 0.12586361 0.16991631 0.12513944 0.00059485697 6.1702292e-05 0.11061216 0 -2213.3338 0.4244624 -2213.3332 1 -2213.3332 +1760 0.084303358 0.0074334017 0.06513857 0.084303358 0.075235182 0.00049375696 0.00060439677 0.095953044 0 -2213.3347 0.40371514 -2213.3342 1 -2213.3348 +1780 0.09146307 0.0061885154 0.03693633 0.09146307 0.09146307 0.00021955436 0 0.032652031 0 -2213.3371 0.42679049 -2213.337 1 -2213.3369 +1800 0.021468571 0.0016354308 0.015123657 0.021468571 0.015123657 0 3.3460364e-05 0.020367515 0 -2213.3372 0.46377993 -2213.3372 1 -2213.3373 +1820 0.012846805 0.00091825427 0.011713458 0.012846805 0.011713458 0 3.4083091e-05 0.015654699 0 -2213.3373 0.53069412 -2213.3373 1 -2213.3373 +1823 0.009745725 0.00077744791 0.0094158186 0.0084637529 0.0094158186 0 2.5176132e-05 0.011940316 0 -2213.3373 0.59408976 -2213.3373 1 -2213.3373 +Climbing replica = 1 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1823 0.009745725 0.00077744791 0.0094158186 0.0084637529 0.0094158186 0 2.5176132e-05 0.011940316 0 -2213.3373 0.59408976 -2213.3373 1 -2213.3373 +1824 0.009745725 0.00077744791 0.0094158186 0.0084637529 0.0094158186 0 2.5176132e-05 0.011940316 0 -2213.3373 0.59408976 -2213.3373 1 -2213.3373 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1750 6.0363918 2.6723126 0.61358093 0.25046085 6.0364123 2.0801623 2.1165171 2.7674387 0 -2213.2904 0.5 -2211.2102 1 -2213.3267 +1770 2.5025215 0.77406574 0.27870717 0.13626058 2.5025889 1.0893919 1.117192 2.821708 0 -2213.3007 0.49989776 -2212.2113 1 -2213.3285 +1790 1.5695206 0.49357544 0.20658565 0.10200153 1.5695432 0.12795764 0.14064866 3.3868723 0 -2213.3201 0.49964832 -2213.1921 1 -2213.3328 +1810 0.49645297 0.15017025 0.12255134 0.06383483 0.49684339 0.020168924 0.02760307 3.4002819 0 -2213.327 0.49957488 -2213.3069 1 -2213.3345 +1830 0.16245835 0.049863319 0.084886495 0.045741574 0.16298993 0.0037077097 0.0077813467 3.4318524 0 -2213.3316 0.49923912 -2213.3279 1 -2213.3357 +1850 0.12635374 0.028744337 0.046998658 0.028239469 0.12703941 0.00032940109 0.0015544713 3.4419534 0 -2213.3356 0.49947972 -2213.3353 1 -2213.3369 +1870 0.035475491 0.0085293344 0.018146344 0.0096019651 0.035482268 8.7581639e-05 0.00027908752 3.4521251 0 -2213.3371 0.49977012 -2213.337 1 -2213.3373 +1890 0.019439448 0.0037694125 0.015247445 0.0082743193 0.01943239 1.6113343e-05 0.00015472524 3.4517336 0 -2213.3372 0.49991948 -2213.3372 1 -2213.3373 +1903 0.009630547 0.0016991248 0.0061415804 0.0044179992 0.0061415804 0 2.2273662e-05 3.4517165 0 -2213.3374 0.50012071 -2213.3374 1 -2213.3374 +Climbing replica = 1 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1903 0.009630547 0.0016991248 0.0061415804 0.0044179992 0.0061415804 0 2.2273662e-05 3.4517165 0 -2213.3374 0.50012071 -2213.3374 1 -2213.3374 +1904 0.009630547 0.0016991248 0.0061415804 0.0044179992 0.0061415804 0 2.2273662e-05 3.4517165 0 -2213.3374 0.50012071 -2213.3374 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1800 6.0064023 2.6823021 0.61358093 0.72169398 6.0064588 2.1154364 2.0775544 2.7936317 0 -2213.2904 0.5 -2211.1749 1 -2213.2525 +1820 2.5246837 0.7844525 0.27866443 0.34960368 2.5247425 1.1249117 1.0923492 2.847168 0 -2213.3007 0.50014073 -2212.1758 1 -2213.2681 +1840 1.5980733 0.50989594 0.20714176 0.2592237 1.5985382 0.14183321 0.12324598 3.4008527 0 -2213.32 0.50194393 -2213.1782 1 -2213.3015 +1860 0.51662426 0.1562119 0.12297356 0.17200305 0.51922006 0.028172634 0.015938696 3.4075697 0 -2213.327 0.50183111 -2213.2988 1 -2213.3148 +1880 0.33037436 0.10575373 0.08838975 0.12737117 0.33230618 0.0091948263 0.0022203714 3.4348229 0 -2213.3317 0.50218127 -2213.3225 1 -2213.3248 +1900 0.24345064 0.057989298 0.053070256 0.075623559 0.24514243 0.0026857778 0.00032477944 3.4396723 0 -2213.3355 0.50118621 -2213.3328 1 -2213.3331 +1920 0.10470467 0.022833046 0.041805259 0.062162721 0.062162721 0.0017376867 0 3.442416 0 -2213.336 0.5011789 -2213.3345 1 -2213.3342 +1940 0.03680581 0.0044686491 0.024787511 0.03680581 0.03680581 0.00061402233 0 3.4470967 0 -2213.3369 0.50072321 -2213.3364 1 -2213.3362 +1960 0.15641124 0.027010788 0.019204499 0.020260659 0.15641459 0.00037879921 0.00034731734 3.4517844 0 -2213.3374 0.50011048 -2213.337 1 -2213.3373 +1966 0.0096577691 0.00079972549 0.0059613292 0.0083974585 0.0083974585 3.0091789e-05 0 3.4518187 0 -2213.3374 0.50010658 -2213.3373 1 -2213.3373 +Climbing replica = 3 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1966 0.0096577691 0.00079972549 0.0059613292 0.0083974585 0.0083974585 3.0091789e-05 0 3.4518187 0 -2213.3374 0.50010658 -2213.3373 1 -2213.3373 +1967 0.0096577691 0.00079972549 0.0059613292 0.0083974585 0.0083974585 3.0091789e-05 0 3.4518187 0 -2213.3374 0.50010658 -2213.3373 1 -2213.3373 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1750 0.56545393 0.074059625 0.42678186 0.56545393 0.56545393 0.075764163 0 0.41784703 0 -2213.3083 0.5 -2213.2883 1 -2213.2325 +1770 0.38966768 0.042960958 0.24825678 0.38966768 0.38966768 0.068097237 0 0.39955161 0 -2213.3139 0.52502271 -2213.2926 1 -2213.2458 +1790 0.21950839 0.021304708 0.21950839 0.15730833 0.17568976 0.008474436 0.0057997658 0.21901484 0 -2213.3333 0.68165226 -2213.3248 1 -2213.3306 +1810 0.34456416 0.026460668 0.34456416 0.10485078 0.34456416 0 0.00033566815 0.080865334 0 -2213.3351 0.70816853 -2213.3352 1 -2213.3354 +1830 0.11667287 0.0084947326 0.11667287 0.04697711 0.0563974 0.00068711845 7.0873074e-05 0.069957767 0 -2213.3369 0.61233758 -2213.3362 1 -2213.3363 +1850 0.031558125 0.0023397059 0.018979533 0.028953174 0.03221487 0.00053611699 3.9972003e-05 0.061774265 0 -2213.3372 0.55225487 -2213.3367 1 -2213.3367 +1870 0.024161559 0.0018958228 0.02267059 0.022757924 0.025540279 0.00031759986 2.178726e-05 0.05255198 0 -2213.3373 0.51223349 -2213.337 1 -2213.337 +1889 0.009515332 0.00085188566 0.0089265514 0.0089010245 0.010003522 4.8711065e-05 5.3712265e-06 0.027652918 0 -2213.3374 0.43047615 -2213.3373 1 -2213.3373 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1889 0.010003522 0.00070156534 0.0089265514 0.0089010245 0.010003522 4.8711065e-05 5.3712265e-06 0.027652918 0 -2213.3374 0.43047615 -2213.3373 1 -2213.3373 +1892 0.0099977433 0.00069598887 0.0088654973 0.0088950931 0.0099977433 4.871828e-05 5.3783933e-06 0.027652552 0 -2213.3374 0.43046963 -2213.3373 1 -2213.3373 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1800 6.0314947 2.6837566 0.42678186 0.30755069 6.031511 2.1009853 2.0912311 2.7730818 0 -2213.3083 0.5 -2211.2073 1 -2213.2985 +1820 2.4990631 0.77123286 0.24801538 0.22251946 2.4991049 1.1074601 1.0956457 2.8277609 0 -2213.3141 0.49987698 -2212.2066 1 -2213.3023 +1840 1.5879675 0.50240655 0.16146318 0.16956397 1.5880539 0.13806007 0.12917148 3.3920585 0 -2213.3271 0.50040018 -2213.189 1 -2213.3182 +1860 0.50206269 0.15352349 0.097030382 0.12390617 0.502853 0.026586039 0.020801255 3.4036921 0 -2213.3309 0.500793 -2213.3044 1 -2213.3252 +1880 0.31852306 0.10049024 0.074631644 0.09224698 0.31929611 0.0082643481 0.005067554 3.4342585 0 -2213.3337 0.50111585 -2213.3255 1 -2213.3305 +1900 0.19459993 0.043924842 0.05234872 0.054457225 0.19529317 0.0020153169 0.00095269653 3.4426495 0 -2213.3361 0.50078863 -2213.3341 1 -2213.335 +1920 0.085616247 0.017351293 0.035975085 0.045950295 0.086739785 0.0011478319 0.00035509731 3.4447778 0 -2213.3364 0.50072132 -2213.3353 1 -2213.3356 +1940 0.029244819 0.0037554012 0.020450646 0.027495673 0.030017729 0.0003626943 8.0040074e-05 3.4482884 0 -2213.337 0.50041287 -2213.3367 1 -2213.3367 +1960 0.12684317 0.020362973 0.044461294 0.015447567 0.12684639 0.00022626879 0.00023523669 3.4520062 0 -2213.3373 0.50008923 -2213.3371 1 -2213.3373 +1966 0.0081878325 0.00068123741 0.0056477291 0.0065144021 0.0082218686 1.9206107e-05 4.4129338e-06 3.452018 0 -2213.3374 0.50008532 -2213.3373 1 -2213.3374 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1966 0.0082218686 0.00068057824 0.0056477291 0.0065144021 0.0082218686 1.9206107e-05 4.4129338e-06 3.452018 0 -2213.3374 0.50008532 -2213.3373 1 -2213.3374 +1967 0.0082218686 0.00068057824 0.0056477291 0.0065144021 0.0082218686 1.9206107e-05 4.4129338e-06 3.452018 0 -2213.3374 0.50008532 -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 0.42678186 0.4712178 6.0388288 2.1181414 2.0766291 2.7780686 0 -2213.3083 0.5 -2211.1902 1 -2213.2668 +1870 2.5063349 0.77652496 0.24802058 0.30038294 2.5066253 1.1221155 1.0836507 2.8350863 0 -2213.3141 0.4995806 -2212.192 1 -2213.2756 +1890 1.6024907 0.50674457 0.16160884 0.21493374 1.602682 0.14492832 0.12138322 3.3991303 0 -2213.3271 0.50074115 -2213.1822 1 -2213.3035 +1910 0.51130266 0.15509487 0.097204484 0.16358505 0.51425861 0.030446581 0.015281751 3.4069339 0 -2213.3309 0.50147381 -2213.3005 1 -2213.3158 +1930 0.32754975 0.105353 0.074935436 0.1215173 0.33006814 0.010566329 0.0021420849 3.4340046 0 -2213.3337 0.50220818 -2213.3231 1 -2213.3253 +1950 0.23078292 0.054718946 0.054730204 0.070483558 0.23292753 0.0030747942 0.00027247356 3.439467 0 -2213.3361 0.50123207 -2213.333 1 -2213.3333 +1970 0.10014735 0.021572282 0.036383012 0.06038404 0.06038404 0.0020778466 0 3.4423586 0 -2213.3364 0.50122057 -2213.3346 1 -2213.3343 +1990 0.036095446 0.0046306675 0.020407423 0.036095446 0.036095446 0.00074100013 0 3.4472742 0 -2213.337 0.5007374 -2213.3364 1 -2213.3363 +2010 0.1481349 0.024880615 0.048515863 0.0099813884 0.14813702 0.00032199769 0.00031416097 3.4519067 0 -2213.3373 0.50009898 -2213.337 1 -2213.3373 +2016 0.0094210099 0.00076571094 0.0057073379 0.0082606442 0.0082606442 3.8149536e-05 0 3.4519318 0 -2213.3374 0.50009485 -2213.3373 1 -2213.3373 +Climbing replica = 3 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2016 0.0094210099 0.00076571094 0.0057073379 0.0082606442 0.0082606442 3.8149536e-05 0 3.4519318 0 -2213.3374 0.50009485 -2213.3373 1 -2213.3373 +2017 0.0094210099 0.00076571094 0.0057073379 0.0082606442 0.0082606442 3.8149536e-05 0 3.4519318 0 -2213.3374 0.50009485 -2213.3373 1 -2213.3373 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1800 0.56545393 0.088440383 0.56545393 0.39957405 0.56545393 0 0.072020163 0.47162985 0 -2213.2325 0.5 -2213.2915 1 -2213.3045 +1820 0.39043674 0.081566919 0.39043674 0.27600027 0.39043674 0 0.064924216 0.45084969 0 -2213.2457 0.4814868 -2213.2958 1 -2213.3106 +1840 0.22541631 0.043004649 0.22541631 0.19940902 0.18111769 0.0043456882 0.0039015862 0.19729961 0 -2213.3336 0.42547874 -2213.3293 1 -2213.3332 +1860 0.1135201 0.020618666 0.1135201 0.10598269 0.092747467 0.0015129796 0.0022008571 0.12543012 0 -2213.3361 0.38332328 -2213.3345 1 -2213.3367 +1880 0.054980779 0.0047775908 0.036730264 0.035423226 0.050667631 0.00094259423 0.0013680354 0.095267184 0 -2213.3367 0.3776847 -2213.3358 1 -2213.3372 +1900 0.030776546 0.0023480743 0.022088894 0.02017392 0.028192082 0.00023410801 0.00044213479 0.054131572 0 -2213.3371 0.38550833 -2213.3369 1 -2213.3373 +1920 0.025045481 0.0020084532 0.019413865 0.025045481 0.0194681 4.2964919e-05 0.00010550561 0.030782745 0 -2213.3373 0.46464248 -2213.3373 1 -2213.3374 +1940 0.012378244 0.00099648688 0.010902948 0.012378244 0.012352399 2.4738615e-05 6.5722963e-05 0.025031071 0 -2213.3373 0.48723922 -2213.3373 1 -2213.3374 +1945 0.0087537444 0.00076007067 0.0070734122 0.0041500793 0.0092950484 1.8806229e-05 5.2127134e-05 0.022570966 0 -2213.3373 0.49711331 -2213.3373 1 -2213.3374 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1945 0.0092950484 0.00076086585 0.0070734122 0.0041500793 0.0092950484 1.8806229e-05 5.2127134e-05 0.022570966 0 -2213.3373 0.49711331 -2213.3373 1 -2213.3374 +1946 0.0092950484 0.00076086585 0.0070734122 0.0041500793 0.0092950484 1.8806229e-05 5.2127134e-05 0.022570966 0 -2213.3373 0.49711331 -2213.3373 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1850 5.9154278 2.6884068 0.56545393 0.50499421 5.9154511 1.9912007 2.0638065 2.7958161 0 -2213.2325 0.5 -2211.2413 1 -2213.3051 +1870 2.4591536 0.76073428 0.38560225 0.24668545 2.4592356 1.0372051 1.104705 2.8478193 0 -2213.2463 0.49935797 -2212.2091 1 -2213.3138 +1890 1.5356234 0.49422997 0.26340432 0.12655628 1.5358096 0.1032954 0.14201362 3.4014017 0 -2213.2885 0.49736601 -2213.1852 1 -2213.3273 +1910 0.50250375 0.14987242 0.19906146 0.090066259 0.50534885 0.0079809659 0.032306572 3.412196 0 -2213.3066 0.49800601 -2213.2987 1 -2213.331 +1930 0.1444808 0.034089873 0.095783831 0.045214224 0.095783831 0 0.0057381562 3.4539413 0 -2213.33 0.49833331 -2213.3315 1 -2213.3357 +1950 0.18772849 0.054880692 0.039490373 0.020919882 0.18797962 0.00021522951 0.0011658157 3.4488055 0 -2213.3361 0.50065471 -2213.3359 1 -2213.3371 +1970 0.053636914 0.013059987 0.016674203 0.009523344 0.053662816 4.0157758e-05 0.00020922177 3.4512456 0 -2213.3372 0.5003771 -2213.3371 1 -2213.3373 +1990 0.032763502 0.0075527391 0.01491565 0.0081478 0.01491565 0 0.00013749241 3.4515355 0 -2213.3372 0.50022801 -2213.3372 1 -2213.3373 +2010 0.016126599 0.0028664712 0.009121372 0.005016402 0.009121372 0 5.1368922e-05 3.4523272 0 -2213.3373 0.49988098 -2213.3373 1 -2213.3374 +2013 0.0089492294 0.0009136066 0.0089492294 0.0046398891 0.0089492294 0 5.0122839e-05 3.4523203 0 -2213.3373 0.49988667 -2213.3373 1 -2213.3374 +Climbing replica = 1 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2013 0.0089492294 0.0009136066 0.0089492294 0.0046398891 0.0089492294 0 5.0122839e-05 3.4523203 0 -2213.3373 0.49988667 -2213.3373 1 -2213.3374 +2014 0.0089492294 0.0009136066 0.0089492294 0.0046398891 0.0089492294 0 5.0122839e-05 3.4523203 0 -2213.3373 0.49988667 -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 0.56545393 0.34205887 5.8993015 2.0219706 2.0552743 2.8046281 0 -2213.2325 0.5 -2211.2106 1 -2213.2658 +1920 2.4764335 0.76598261 0.38570664 0.29868294 2.4764391 1.0682418 1.0939704 2.8579977 0 -2213.2463 0.49941729 -2212.1781 1 -2213.272 +1940 1.561453 0.49630678 0.2634821 0.2129362 1.56146 0.11666692 0.1297492 3.4089303 0 -2213.2885 0.49899729 -2213.1719 1 -2213.3016 +1960 0.9878869 0.28722062 0.19301198 0.15988606 0.98791266 0.023151735 0.030182436 3.424443 0 -2213.3098 0.49990085 -2213.2866 1 -2213.3168 +1980 0.25485416 0.062651899 0.15954079 0.13662516 0.25484094 0.0032115853 0.0082199259 3.4374845 0 -2213.3171 0.49955792 -2213.3138 1 -2213.3221 +2000 0.078882295 0.019925161 0.040831124 0.036738072 0.0796524 0.00093532933 0.0011615252 3.4599079 0 -2213.336 0.50044281 -2213.3351 1 -2213.3362 +2020 0.055655474 0.010904925 0.032975458 0.029943922 0.056208896 0.0002406293 0.00038505834 3.456183 0 -2213.3365 0.50034826 -2213.3362 1 -2213.3366 +2040 0.026055143 0.0079418639 0.01196688 0.011069941 0.026050901 9.283253e-05 0.00010840813 3.4498003 0 -2213.3373 0.50007614 -2213.3372 1 -2213.3373 +2060 0.050664324 0.0069378481 0.0060967823 0.0042906091 0.050664231 6.2955195e-05 6.3925092e-05 3.4535966 0 -2213.3374 0.49996896 -2213.3373 1 -2213.3374 +2074 0.009356349 0.0020843876 0.0026347101 0.0024770755 0.009355904 1.9375853e-05 2.0012422e-05 3.4533931 0 -2213.3374 0.49997455 -2213.3374 1 -2213.3374 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2074 0.009355904 0.002154399 0.0026347101 0.0024770755 0.009355904 1.9375853e-05 2.0012422e-05 3.4533931 0 -2213.3374 0.49997455 -2213.3374 1 -2213.3374 +2075 0.009355904 0.002154399 0.0026347101 0.0024770755 0.009355904 1.9375853e-05 2.0012422e-05 3.4533931 0 -2213.3374 0.49997455 -2213.3374 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1850 1.0266162 0.26335394 0.39957405 0.49830209 1.0267764 0.54649277 0.46809172 1.7015613 0 -2213.3045 0.5 -2212.7581 1 -2213.2261 +1870 0.39405832 0.081689268 0.27519472 0.39405832 0.37848119 0.52599132 0.45228953 1.7083059 0 -2213.3108 0.50483693 -2212.7848 1 -2213.2371 +1890 0.49715133 0.063800462 0.16975111 0.19400628 0.49700076 0.51635458 0.51381352 1.7826872 0 -2213.333 0.50642464 -2212.8166 1 -2213.3304 +1910 0.12024237 0.025273192 0.098273165 0.10400426 0.12000972 0.51077214 0.50830749 1.7681633 0 -2213.3352 0.50260659 -2212.8244 1 -2213.3328 +1930 0.080039662 0.0091230574 0.060991537 0.042846724 0.080237129 0.51030824 0.50952754 1.7404373 0 -2213.3371 0.49775829 -2212.8268 1 -2213.3364 +1950 0.028697071 0.0023965887 0.018060581 0.028697071 0.021684965 0.5102272 0.50966111 1.7422231 0 -2213.3373 0.4997039 -2212.827 1 -2213.3367 +1970 0.094172299 0.0069844439 0.094172299 0.025284545 0.087137691 0.51009383 0.51017421 1.7422018 0 -2213.3373 0.50011283 -2212.8272 1 -2213.3373 +1975 0.0068680391 0.00048624914 0.0068339788 0.0068680391 0.0061192952 0.51010642 0.51007515 1.742152 0 -2213.3374 0.50010128 -2212.8273 1 -2213.3374 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1975 0.0068680391 0.00048624914 0.0068339788 0.0068680391 0.0061192952 0.51010642 0.51007515 1.742152 0 -2213.3374 0.50010128 -2212.8273 1 -2213.3374 +1976 0.0068680391 0.00048624914 0.0068339788 0.0068680391 0.0061192952 0.51010642 0.51007515 1.742152 0 -2213.3374 0.50010128 -2212.8273 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1900 6.1047162 2.8472844 0.39957405 1.0963444 6.1047615 2.1088885 2.0842196 2.8324908 0 -2213.3045 0.5 -2211.1957 1 -2213.2799 +1920 2.5038296 0.78710723 0.2747682 0.39989605 2.5038872 1.0985394 1.0915568 2.8798383 0 -2213.3109 0.49960558 -2212.2124 1 -2213.3039 +1940 1.1815488 0.36756327 0.12943201 0.26019451 1.1815563 0.12834819 0.12387831 3.4098727 0 -2213.3279 0.49938934 -2213.1996 1 -2213.3234 +1960 0.70178865 0.16958549 0.064855939 0.24490901 0.70185176 0.020555231 0.01877769 3.4693856 0 -2213.3349 0.50033366 -2213.3143 1 -2213.3331 +1980 0.25132737 0.059893977 0.0485853 0.10050283 0.25135326 0.0040461122 0.0032076331 3.4583486 0 -2213.3356 0.50018177 -2213.3315 1 -2213.3347 +2000 0.067337913 0.0088920462 0.039255346 0.046500887 0.067340254 0.0014522825 0.00092212697 3.4506707 0 -2213.3361 0.50001028 -2213.3347 1 -2213.3356 +2020 0.099602184 0.023561761 0.021552204 0.071080983 0.099700867 0.00042160557 0.00020354183 3.4484572 0 -2213.337 0.50008301 -2213.3366 1 -2213.3368 +2040 0.027900527 0.005546931 0.018977136 0.02414084 0.028273146 0.00024517338 0.00010564122 3.4490934 0 -2213.3371 0.50011401 -2213.3368 1 -2213.3369 +2060 0.034278463 0.0044436829 0.0066434836 0.034278463 0.030493764 3.0148706e-05 1.013057e-06 3.4523235 0 -2213.3374 0.5000931 -2213.3373 1 -2213.3373 +2065 0.0082560845 0.0010092341 0.0054919906 0.0073122624 0.0083101199 1.7242193e-05 3.8131861e-06 3.4523078 0 -2213.3374 0.50008731 -2213.3373 1 -2213.3373 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2065 0.0083101199 0.0010498626 0.0054919906 0.0073122624 0.0083101199 1.7242193e-05 3.8131861e-06 3.4523078 0 -2213.3374 0.50008731 -2213.3373 1 -2213.3373 +2066 0.0083101199 0.0010498626 0.0054919906 0.0073122624 0.0083101199 1.7242193e-05 3.8131861e-06 3.4523078 0 -2213.3374 0.50008731 -2213.3373 1 -2213.3373 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1950 6.1421694 2.8722997 0.39957405 0.44541441 6.1423784 2.1217311 2.107015 2.8354472 0 -2213.3045 0.5 -2211.1828 1 -2213.2898 +1970 2.5013048 0.78744563 0.27477999 0.25961283 2.50148 1.1050578 1.0918394 2.8854724 0 -2213.3109 0.49924693 -2212.2059 1 -2213.2977 +1990 1.1894768 0.36968848 0.12916768 0.17005394 1.1894934 0.13172381 0.11992813 3.4175841 0 -2213.3279 0.4992904 -2213.1962 1 -2213.3161 +2010 0.72149532 0.1782922 0.064809253 0.093677944 0.72184268 0.021916887 0.017679413 3.4709965 0 -2213.3349 0.50116523 -2213.313 1 -2213.3307 +2030 0.25440383 0.062260305 0.04843307 0.077367497 0.25440165 0.0047835554 0.0016128327 3.4599762 0 -2213.3356 0.50058866 -2213.3308 1 -2213.3324 +2050 0.13222337 0.028766614 0.034293615 0.055461203 0.055461203 0.0016504911 0 3.4493678 0 -2213.3365 0.4997495 -2213.3349 1 -2213.3348 +2070 0.049402574 0.010487366 0.017536344 0.028500086 0.028500086 0.00044293108 0 3.4498434 0 -2213.3371 0.50038916 -2213.3368 1 -2213.3367 +2090 0.091445696 0.01959258 0.010236601 0.012711259 0.091494399 0.00017628354 9.3926456e-05 3.4512307 0 -2213.3373 0.50019688 -2213.3372 1 -2213.3373 +2102 0.0069871752 0.00072834929 0.0036073806 0.0058366807 0.0058366807 1.8926055e-05 0 3.4521976 0 -2213.3374 0.5001304 -2213.3374 1 -2213.3374 +Climbing replica = 3 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2102 0.0069871752 0.00072834929 0.0036073806 0.0058366807 0.0058366807 1.8926055e-05 0 3.4521976 0 -2213.3374 0.5001304 -2213.3374 1 -2213.3374 +2103 0.0069871752 0.00072834929 0.0036073806 0.0058366807 0.0058366807 1.8926055e-05 0 3.4521976 0 -2213.3374 0.5001304 -2213.3374 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2000 6.1176325 2.8220413 0.39957405 0.86631234 6.1186304 2.1530341 2.0549068 2.8690106 0 -2213.3045 0.5 -2211.1515 1 -2213.2064 +2020 2.5161815 0.79321218 0.27481552 0.42037655 2.5172949 1.1361106 1.0572352 2.9188196 0 -2213.3109 0.49927958 -2212.1748 1 -2213.232 +2040 1.655526 0.54368531 0.14045146 0.28537676 1.6556601 0.15208706 0.10493625 3.4316081 0 -2213.3282 0.50098539 -2213.1761 1 -2213.2811 +2060 0.5249393 0.1520262 0.087519616 0.21416992 0.53180391 0.032859093 0.002390759 3.4279992 0 -2213.3321 0.50165491 -2213.2993 1 -2213.3016 +2080 0.33931616 0.11212903 0.061483526 0.16017539 0.16017539 0.017114515 0 3.440389 0 -2213.3346 0.50310049 -2213.3224 1 -2213.3175 +2100 0.25739692 0.060219611 0.036205001 0.099025825 0.099025825 0.0057749798 0 3.444741 0 -2213.3365 0.50181977 -2213.3327 1 -2213.3307 +2120 0.17362444 0.041953547 0.016029394 0.041025736 0.17359485 0.00099837163 0.00039312024 3.4557616 0 -2213.3373 0.50060464 -2213.3363 1 -2213.3367 +2140 0.041540882 0.0095789882 0.011241472 0.027410704 0.027410704 0.00051548314 0 3.4550025 0 -2213.3373 0.5004313 -2213.3368 1 -2213.3368 +2160 0.016260847 0.0034981355 0.0041796017 0.010993417 0.010993417 5.6947369e-05 0 3.4523926 0 -2213.3374 0.49977204 -2213.3373 1 -2213.3373 +2171 0.0083667473 0.002185517 0.0029559745 0.0076707734 0.0076707734 4.3298852e-05 0 3.4523587 0 -2213.3374 0.49987745 -2213.3374 1 -2213.3373 +Climbing replica = 3 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2171 0.0083667473 0.002185517 0.0029559745 0.0076707734 0.0076707734 4.3298852e-05 0 3.4523587 0 -2213.3374 0.49987745 -2213.3374 1 -2213.3373 +2172 0.0083667473 0.002185517 0.0029559745 0.0076707734 0.0076707734 4.3298852e-05 0 3.4523587 0 -2213.3374 0.49987745 -2213.3374 1 -2213.3373 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2050 6.0479029 2.8362106 0.39957405 0.5740415 6.0479157 2.0907571 2.0767589 2.8342873 0 -2213.3045 0.5 -2211.2138 1 -2213.2905 +2070 2.4820751 0.77278799 0.27479365 0.28323165 2.4821893 1.097769 1.0856211 2.8804223 0 -2213.3109 0.49970407 -2212.2132 1 -2213.2988 +2090 1.1656534 0.35477906 0.12931607 0.19192677 1.1657306 0.12991131 0.11946857 3.411912 0 -2213.3279 0.4987703 -2213.198 1 -2213.3175 +2110 0.7208973 0.1771174 0.064991305 0.14613837 0.7211859 0.021530099 0.017745669 3.4723227 0 -2213.3349 0.50106951 -2213.3134 1 -2213.3311 +2130 0.25774353 0.063977015 0.04847465 0.084323153 0.25774233 0.004663436 0.001933679 3.4599181 0 -2213.3356 0.50046633 -2213.3309 1 -2213.3328 +2150 0.070733201 0.0099570951 0.039182532 0.061604082 0.061604082 0.0019201444 0 3.4519781 0 -2213.3361 0.499927 -2213.3343 1 -2213.3342 +2170 0.056832125 0.015917555 0.0097863956 0.018528401 0.057917285 0.00017780539 6.0630085e-05 3.4501296 0 -2213.3373 0.50049221 -2213.3371 1 -2213.3372 +2190 0.026726449 0.0051012908 0.0088831736 0.018172108 0.018172108 9.8223533e-05 0 3.4507272 0 -2213.3373 0.50040373 -2213.3372 1 -2213.3372 +2210 0.018106287 0.0030595006 0.0070812209 0.014153281 0.014153281 6.4440859e-05 0 3.4511327 0 -2213.3373 0.500259 -2213.3373 1 -2213.3373 +2213 0.0099245928 0.00092811809 0.0056152193 0.0099245928 0.0099245928 4.2616773e-05 0 3.4515664 0 -2213.3374 0.50017663 -2213.3373 1 -2213.3373 +Climbing replica = 3 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2213 0.0099245928 0.00092811809 0.0056152193 0.0099245928 0.0099245928 4.2616773e-05 0 3.4515664 0 -2213.3374 0.50017663 -2213.3373 1 -2213.3373 +2214 0.0099245928 0.00092811809 0.0056152193 0.0099245928 0.0099245928 4.2616773e-05 0 3.4515664 0 -2213.3374 0.50017663 -2213.3373 1 -2213.3373 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +1950 1.0963444 0.1074268 1.0963444 0.72857062 0.72857062 0.023405382 0 0.39928184 0 -2213.2799 0.5 -2213.2906 1 -2213.2565 +1970 0.40499308 0.044959398 0.40499308 0.33552498 0.33552498 0.033445359 0 0.37793161 0 -2213.3041 0.51179159 -2213.3005 1 -2213.2706 +1990 0.44996986 0.031279481 0.44996986 0.20395636 0.20395636 0.011809444 0 0.20480459 0 -2213.328 0.69467634 -2213.3231 1 -2213.3162 +2010 0.2406884 0.01677023 0.2406884 0.1223251 0.1223251 0.0046669968 0 0.12302423 0 -2213.3342 0.71283623 -2213.332 1 -2213.3296 +2030 0.15037321 0.0096572036 0.15037321 0.077157649 0.077157649 0.0027272081 0 0.092110718 0 -2213.3358 0.71079336 -2213.3344 1 -2213.3331 +2050 0.17650073 0.010559865 0.17650073 0.052115924 0.052115924 0.00061638632 0 0.054288859 0 -2213.3365 0.73576737 -2213.3363 1 -2213.3359 +2070 0.035868371 0.0025865469 0.020313856 0.035868371 0.035868371 0.00073458398 0 0.045732968 0 -2213.337 0.73473936 -2213.3366 1 -2213.3363 +2090 0.045888229 0.0025494176 0.045888229 0.013161834 0.013161834 3.5703796e-05 0 0.013724242 0 -2213.3373 0.61099212 -2213.3373 1 -2213.3373 +2110 0.010251591 0.00074387826 0.0082919014 0.010251591 0.010251591 5.7885823e-05 0 0.013101375 0 -2213.3374 0.62057635 -2213.3373 1 -2213.3373 +2115 0.0099553552 0.0007113148 0.008196986 0.0099553552 0.0099553552 5.4521347e-05 0 0.01271975 0 -2213.3374 0.62907716 -2213.3373 1 -2213.3373 +Climbing replica = 3 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2115 0.0099553552 0.0007113148 0.008196986 0.0099553552 0.0099553552 5.4521347e-05 0 0.01271975 0 -2213.3374 0.62907716 -2213.3373 1 -2213.3373 +2116 0.0099553552 0.0007113148 0.008196986 0.0099553552 0.0099553552 5.4521347e-05 0 0.01271975 0 -2213.3374 0.62907716 -2213.3373 1 -2213.3373 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2000 1.0963444 0.1074268 1.0963444 0.44825291 1.0963444 0 0.010359522 0.060458609 0 -2213.2799 0.5 -2213.2909 1 -2213.2902 +2020 0.40121576 0.045070016 0.40121576 0.31806144 0.31806144 0.0053036584 0 0.038949351 0 -2213.304 0.45803827 -2213.3026 1 -2213.2987 +2040 0.49513312 0.035690963 0.49513312 0.15111494 0.49513312 0 0.0026337001 0.030566846 0 -2213.3276 0.51114436 -2213.3304 1 -2213.3302 +2060 0.094832979 0.0093762428 0.088059976 0.094832979 0.094832979 0.00031148071 0 0.0091481728 0 -2213.3319 0.25694457 -2213.3319 1 -2213.3316 +2080 0.13359249 0.0093233971 0.13359249 0.054229077 0.13359249 0 0.00015940597 0.0085195114 0 -2213.3353 0.46712801 -2213.3354 1 -2213.3354 +2100 0.13748908 0.008599271 0.13748908 0.036090538 0.13748908 0 0.00022886402 0.0059434748 0 -2213.3365 0.59997399 -2213.3367 1 -2213.3367 +2120 0.027922359 0.0020980297 0.024235767 0.024333327 0.028070589 1.2003336e-05 5.8385504e-06 0.0018513289 0 -2213.3369 0.61871403 -2213.3369 1 -2213.3369 +2140 0.038998145 0.0023188936 0.038998145 0.0094112499 0.038998145 0 1.889072e-05 0.001486117 0 -2213.3373 0.32356258 -2213.3373 1 -2213.3373 +2159 0.0093881068 0.00071943897 0.0093881068 0.0074327238 0.0074327238 2.6198268e-07 0 0.00047381028 0 -2213.3373 0.6827775 -2213.3373 1 -2213.3373 +Climbing replica = 3 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2159 0.0093881068 0.00071943897 0.0093881068 0.0074327238 0.0074327238 2.6198268e-07 0 0.00047381028 0 -2213.3373 0.6827775 -2213.3373 1 -2213.3373 +2160 0.0093881068 0.00071943897 0.0093881068 0.0074327238 0.0074327238 2.6198268e-07 0 0.00047381028 0 -2213.3373 0.6827775 -2213.3373 1 -2213.3373 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2050 1.0963444 0.1074268 1.0963444 0.45891791 1.0963444 0 0.010132586 0.055911829 0 -2213.2799 0.5 -2213.2901 1 -2213.29 +2070 0.40062927 0.045062036 0.40062927 0.31185301 0.31185301 0.0049763089 0 0.035621058 0 -2213.304 0.45302089 -2213.3027 1 -2213.299 +2090 0.49603846 0.035732305 0.49603846 0.13406168 0.49603846 0 0.0025060063 0.030201813 0 -2213.3275 0.49111155 -2213.3305 1 -2213.33 +2110 0.098055707 0.01031022 0.091002165 0.098055707 0.098055707 0.00054078034 0 0.0096385737 0 -2213.3318 0.24498965 -2213.3316 1 -2213.3312 +2130 0.066258281 0.0047008842 0.066258281 0.036552203 0.055395164 0.00022623189 0.00019450986 0.022271408 0 -2213.3367 0.49599005 -2213.3364 1 -2213.3366 +2150 0.11406817 0.0065458471 0.11406817 0.021827202 0.11406817 0 0.00015272457 0.01316573 0 -2213.337 0.53090452 -2213.337 1 -2213.3372 +2170 0.051490952 0.0031773925 0.051490952 0.013254081 0.033996752 5.0121427e-05 7.6805976e-05 0.010809266 0 -2213.3372 0.52366496 -2213.3372 1 -2213.3373 +2190 0.015887948 0.0012065737 0.015887948 0.011451384 0.015562911 5.9386909e-05 5.4811892e-05 0.0097086019 0 -2213.3373 0.52715404 -2213.3372 1 -2213.3373 +2210 0.020356355 0.0011455421 0.020356355 0.0041131551 0.012219336 2.4055107e-06 7.2205057e-06 0.0031365842 0 -2213.3374 0.52351121 -2213.3374 1 -2213.3374 +2212 0.0097384942 0.00063591002 0.0097384942 0.00373476 0.0067459275 5.3283156e-06 5.79984e-06 0.0030860762 0 -2213.3374 0.52691364 -2213.3374 1 -2213.3374 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2212 0.0097384942 0.00063591002 0.0097384942 0.00373476 0.0067459275 5.3283156e-06 5.79984e-06 0.0030860762 0 -2213.3374 0.52691364 -2213.3374 1 -2213.3374 +2213 0.0097384942 0.00063591002 0.0097384942 0.00373476 0.0067459275 5.3283156e-06 5.79984e-06 0.0030860762 0 -2213.3374 0.52691364 -2213.3374 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2000 0.72857062 0.074272143 0.72857062 0.44234293 0.72857062 0 0.023344186 0.28421389 0 -2213.2565 0.5 -2213.2785 1 -2213.2798 +2020 0.33214095 0.029897906 0.33214095 0.29145149 0.33214095 0 0.01688053 0.27004753 0 -2213.2703 0.48440231 -2213.2853 1 -2213.2872 +2040 0.36027196 0.042915816 0.36027196 0.16238807 0.36027196 0 0.0018667508 0.10234522 0 -2213.3323 0.26681655 -2213.3331 1 -2213.3342 +2060 0.074960928 0.0074139004 0.06880572 0.06649014 0.064504645 0.00040058417 0.00056304416 0.088874458 0 -2213.3352 0.25564212 -2213.3348 1 -2213.3354 +2080 0.2060671 0.014363645 0.2060671 0.07790915 0.2060671 0 0.00043153525 0.03994685 0 -2213.3366 0.46820591 -2213.3369 1 -2213.3371 +2100 0.0500563 0.0033866372 0.0500563 0.025895553 0.037594562 5.6254414e-05 5.8128512e-05 0.034090791 0 -2213.3372 0.49494873 -2213.3372 1 -2213.3372 +2120 0.024535729 0.0014371159 0.024535729 0.01036882 0.0182361 1.5198904e-05 3.0887309e-05 0.018962779 0 -2213.3373 0.57027512 -2213.3373 1 -2213.3373 +2132 0.0094318865 0.00084824481 0.0094318865 0.006218342 0.0091046375 7.7362456e-06 1.5382078e-05 0.014645833 0 -2213.3374 0.59978655 -2213.3373 1 -2213.3374 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2132 0.0094318865 0.00070929325 0.0094318865 0.006218342 0.0091046375 7.7362456e-06 1.5382078e-05 0.014645833 0 -2213.3374 0.59978655 -2213.3373 1 -2213.3374 +2133 0.0094318865 0.00070929325 0.0094318865 0.006218342 0.0091046375 7.7362456e-06 1.5382078e-05 0.014645833 0 -2213.3374 0.59978655 -2213.3373 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2050 0.72857062 0.074272143 0.72857062 0.45732494 0.72857062 0 0.033701849 0.4034135 0 -2213.2565 0.5 -2213.2917 1 -2213.2902 +2070 0.33184982 0.034135282 0.33184982 0.31373799 0.33184982 0 0.028542059 0.38416367 0 -2213.2703 0.48832812 -2213.2983 1 -2213.2988 +2090 0.36431777 0.053662274 0.36431777 0.23573399 0.23224358 0.0019168265 0.00062130868 0.15489964 0 -2213.3324 0.36021951 -2213.3305 1 -2213.3311 +2110 0.10563959 0.018997362 0.06827463 0.10563959 0.098125703 0.0025583491 0.0013248056 0.13583284 0 -2213.3353 0.3508125 -2213.3327 1 -2213.3341 +2130 0.057208188 0.0097043779 0.049596032 0.057208188 0.057208188 0.00034619176 0 0.030501628 0 -2213.3371 0.44431356 -2213.3371 1 -2213.3368 +2150 0.01129111 0.0016218197 0.010697159 0.01129111 0.010697159 0 3.2058508e-05 0.012994436 0 -2213.3373 0.61229701 -2213.3373 1 -2213.3373 +2159 0.0097184609 0.0013961098 0.0094435914 0.0097184609 0.0094435914 0 3.2793232e-05 0.012430944 0 -2213.3373 0.59789763 -2213.3374 1 -2213.3374 +Climbing replica = 1 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2159 0.0097184609 0.0013961098 0.0094435914 0.0097184609 0.0094435914 0 3.2793232e-05 0.012430944 0 -2213.3373 0.59789763 -2213.3374 1 -2213.3374 +2160 0.0097184609 0.0013961098 0.0094435914 0.0097184609 0.0094435914 0 3.2793232e-05 0.012430944 0 -2213.3373 0.59789763 -2213.3374 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2100 0.72857062 0.094187403 0.72857062 0.48172328 0.72857062 0 0.032330778 0.40168645 0 -2213.2565 0.5 -2213.2912 1 -2213.2888 +2120 0.33174377 0.034978686 0.33174377 0.31552166 0.33174377 0 0.028057845 0.38238189 0 -2213.2703 0.48865171 -2213.2979 1 -2213.2983 +2140 0.36526889 0.06182671 0.36526889 0.25913468 0.23879653 0.0018733783 0.000196075 0.15169073 0 -2213.3324 0.35893712 -2213.3305 1 -2213.3307 +2160 0.10390328 0.018999568 0.067842783 0.10390328 0.097166682 0.0025109758 0.0012698144 0.13431759 0 -2213.3353 0.35073163 -2213.3328 1 -2213.3341 +2180 0.05630049 0.0094938427 0.05630049 0.053337512 0.053337512 0.00034384865 0 0.030548455 0 -2213.3371 0.4559175 -2213.3371 1 -2213.3368 +2200 0.011053079 0.0015486366 0.010583203 0.011053079 0.010583203 0 2.9376478e-05 0.012775417 0 -2213.3373 0.62460081 -2213.3373 1 -2213.3373 +2208 0.0099359865 0.0013832556 0.0098623848 0.0099359865 0.0098623848 0 3.0175699e-05 0.012314934 0 -2213.3373 0.61266376 -2213.3374 1 -2213.3373 +Climbing replica = 1 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2208 0.0099359865 0.0013832556 0.0098623848 0.0099359865 0.0098623848 0 3.0175699e-05 0.012314934 0 -2213.3373 0.61266376 -2213.3374 1 -2213.3373 +2209 0.0099359865 0.0013832556 0.0098623848 0.0099359865 0.0098623848 0 3.0175699e-05 0.012314934 0 -2213.3373 0.61266376 -2213.3374 1 -2213.3373 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2050 0.44234293 0.046302981 0.44234293 0.38224053 0.38224053 0.007751154 0 0.24043182 0 -2213.2798 0.5 -2213.2844 1 -2213.2721 +2070 0.31214163 0.030028279 0.29231992 0.31214163 0.31214163 0.0081231802 0 0.2258933 0 -2213.287 0.50830402 -2213.2892 1 -2213.2788 +2090 0.2237674 0.021536393 0.2237674 0.11556926 0.11556926 9.239718e-05 0 0.070211189 0 -2213.3345 0.47279818 -2213.3356 1 -2213.3344 +2110 0.065582968 0.0063400774 0.062011752 0.065582968 0.065582968 0.00073832084 0 0.055324663 0 -2213.3362 0.48291306 -2213.3363 1 -2213.3354 +2130 0.042594857 0.0043631561 0.042594857 0.028945976 0.028945976 1.5299931e-05 0 0.020004282 0 -2213.3371 0.6493939 -2213.3371 1 -2213.3371 +2150 0.052529327 0.0041714799 0.052529327 0.032072358 0.052529327 0 1.8515631e-05 0.010978613 0 -2213.3373 0.50940822 -2213.3373 1 -2213.3373 +2168 0.0086223405 0.00071486912 0.008085016 0.0086223405 0.0086223405 7.9550473e-06 0 0.0073859949 0 -2213.3373 0.42525062 -2213.3373 1 -2213.3373 +Climbing replica = 3 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2168 0.0086223405 0.00071486912 0.008085016 0.0086223405 0.0086223405 7.9550473e-06 0 0.0073859949 0 -2213.3373 0.42525062 -2213.3373 1 -2213.3373 +2169 0.0086223405 0.00071486912 0.008085016 0.0086223405 0.0086223405 7.9550473e-06 0 0.0073859949 0 -2213.3373 0.42525062 -2213.3373 1 -2213.3373 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2100 0.50188174 0.083158393 0.44234293 0.50188174 0.44234293 0 0.019971548 0.48126912 0 -2213.2798 0.5 -2213.3114 1 -2213.2998 +2120 0.2917121 0.054045423 0.2917121 0.2581983 0.2917121 0 0.020155994 0.46152227 0 -2213.2871 0.49474123 -2213.3152 1 -2213.3073 +2140 0.24841339 0.030896492 0.17987391 0.24841339 0.24841339 0.00031331846 0 0.10657293 0 -2213.3343 0.33857511 -2213.3354 1 -2213.334 +2160 0.072628508 0.0072066505 0.065369504 0.072628508 0.065369504 0 0.00029010292 0.091473413 0 -2213.3356 0.34994772 -2213.3363 1 -2213.3359 +2180 0.04808208 0.0047308927 0.033062857 0.04808208 0.033062857 0 0.00014401157 0.048788411 0 -2213.3369 0.47354578 -2213.3371 1 -2213.337 +2200 0.035403646 0.0028332991 0.022403716 0.035403646 0.022403716 0 5.4632745e-05 0.028674255 0 -2213.3372 0.45318441 -2213.3373 1 -2213.3373 +2220 0.012536268 0.0010043744 0.012536268 0.012305305 0.012536268 0 4.562404e-05 0.023150066 0 -2213.3373 0.45070477 -2213.3373 1 -2213.3373 +2224 0.0095440909 0.00079022045 0.0095440909 0.0083839863 0.0095440909 0 2.7329526e-05 0.017884953 0 -2213.3373 0.44660884 -2213.3374 1 -2213.3374 +Climbing replica = 1 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2224 0.0095440909 0.00079022045 0.0095440909 0.0083839863 0.0095440909 0 2.7329526e-05 0.017884953 0 -2213.3373 0.44660884 -2213.3374 1 -2213.3374 +2225 0.0095440909 0.00079022045 0.0095440909 0.0083839863 0.0095440909 0 2.7329526e-05 0.017884953 0 -2213.3373 0.44660884 -2213.3374 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2150 0.53945569 0.062174498 0.44234293 0.53945569 0.44234293 0 0.019764423 0.47763313 0 -2213.2798 0.5 -2213.3114 1 -2213.2996 +2170 0.29161669 0.037595203 0.29161669 0.28569258 0.29161669 0 0.019998934 0.45749647 0 -2213.2872 0.49460697 -2213.3152 1 -2213.3072 +2190 0.15538759 0.014983934 0.10683509 0.15538759 0.10683509 0 0.0016554288 0.14043697 0 -2213.3326 0.33170293 -2213.3345 1 -2213.3342 +2210 0.21708642 0.016965614 0.068874972 0.21708642 0.21708642 2.9543017e-05 0 0.075207062 0 -2213.3361 0.48732961 -2213.3366 1 -2213.336 +2230 0.069034952 0.0049701677 0.034533499 0.069034952 0.034533499 0 0.00034840236 0.057974658 0 -2213.3366 0.46475142 -2213.337 1 -2213.337 +2250 0.021971267 0.0019976244 0.021172367 0.021971267 0.021172367 0 0.00017724453 0.039410492 0 -2213.337 0.429371 -2213.3372 1 -2213.3372 +2270 0.049246711 0.0034339423 0.017757767 0.049246711 0.049246711 2.091362e-05 0 0.0096992597 0 -2213.3374 0.4627557 -2213.3374 1 -2213.3373 +2273 0.0051874479 0.00057559276 0.0051874479 0.0047827531 0.0051874479 0 9.2642408e-06 0.0094232183 0 -2213.3374 0.47095104 -2213.3374 1 -2213.3374 +Climbing replica = 1 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2273 0.0051874479 0.00057559276 0.0051874479 0.0047827531 0.0051874479 0 9.2642408e-06 0.0094232183 0 -2213.3374 0.47095104 -2213.3374 1 -2213.3374 +2274 0.0051874479 0.00057559276 0.0051874479 0.0047827531 0.0051874479 0 9.2642408e-06 0.0094232183 0 -2213.3374 0.47095104 -2213.3374 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2100 0.38224053 0.037845304 0.38224053 0.37178709 0.38224053 0 0.019908223 0.24092353 0 -2213.2721 0.5 -2213.2911 1 -2213.292 +2120 0.31235062 0.028210301 0.31235062 0.2820293 0.31235062 0 0.018879276 0.22499522 0 -2213.2788 0.47980374 -2213.295 1 -2213.2977 +2140 0.31115046 0.030291814 0.29072949 0.31115046 0.29072949 0 0.00023301778 0.13153868 0 -2213.3327 0.64786701 -2213.334 1 -2213.3329 +2160 0.10834268 0.010503605 0.068331922 0.10834268 0.068331922 0 0.00045483484 0.083433365 0 -2213.3365 0.59279329 -2213.3367 1 -2213.337 +2180 0.031026232 0.0024361765 0.031026232 0.022476068 0.031026232 0 0.00029621063 0.067379183 0 -2213.337 0.56181274 -2213.337 1 -2213.3373 +2200 0.022428178 0.0020765283 0.012024712 0.022428178 0.018797941 7.3251759e-05 6.6384031e-05 0.030947263 0 -2213.3374 0.49647728 -2213.3373 1 -2213.3373 +2212 0.0097775705 0.0008682194 0.0062335266 0.0059184636 0.0098307346 4.6632879e-05 5.2549613e-05 0.025324908 0 -2213.3374 0.4880578 -2213.3373 1 -2213.3374 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2212 0.0098307346 0.00086125788 0.0062335266 0.0059184636 0.0098307346 4.6632879e-05 5.2549613e-05 0.025324908 0 -2213.3374 0.4880578 -2213.3373 1 -2213.3374 +2213 0.0098307346 0.00086125788 0.0062335266 0.0059184636 0.0098307346 4.6632879e-05 5.2549613e-05 0.025324908 0 -2213.3374 0.4880578 -2213.3373 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2150 0.38224053 0.034646612 0.38224053 0.29598433 0.38224053 0 0.017663209 0.65153286 0 -2213.2721 0.5 -2213.3151 1 -2213.2897 +2170 0.31248088 0.026873463 0.31248088 0.24476762 0.31248088 0 0.015016501 0.62855892 0 -2213.2788 0.49771981 -2213.3174 1 -2213.2938 +2190 0.29767447 0.028501386 0.29767447 0.2114765 0.29767447 0 0.0033584273 0.072807776 0 -2213.3327 0.49614997 -2213.3358 1 -2213.336 +2210 0.082634963 0.0061381661 0.082634963 0.061674241 0.082634963 0 0.00064637417 0.041695763 0 -2213.3365 0.28300023 -2213.3369 1 -2213.3372 +2230 0.031347054 0.0023347913 0.031347054 0.014228689 0.031347054 0 0.00025539117 0.029879299 0 -2213.337 0.25873223 -2213.3372 1 -2213.3373 +2250 0.012253549 0.00091693705 0.012253549 0.007828461 0.012253549 0 1.9819264e-05 0.015239719 0 -2213.3373 0.27280064 -2213.3374 1 -2213.3374 +2255 0.0089073839 0.00070436797 0.0089073839 0.0064297219 0.0089073839 0 1.096145e-05 0.013483893 0 -2213.3374 0.3115101 -2213.3374 1 -2213.3374 +Climbing replica = 1 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2255 0.0089073839 0.00070436797 0.0089073839 0.0064297219 0.0089073839 0 1.096145e-05 0.013483893 0 -2213.3374 0.3115101 -2213.3374 1 -2213.3374 +2256 0.0089073839 0.00070436797 0.0089073839 0.0064297219 0.0089073839 0 1.096145e-05 0.013483893 0 -2213.3374 0.3115101 -2213.3374 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2200 0.51360855 0.12273664 0.38224053 0.51360855 0.38224053 0 0.0056627859 0.67569414 0 -2213.2721 0.5 -2213.3127 1 -2213.2777 +2220 0.31162048 0.044924978 0.31162048 0.28327619 0.31162048 0 0.0068788381 0.65075621 0 -2213.2789 0.49916217 -2213.316 1 -2213.2858 +2240 0.22428837 0.030252462 0.11349874 0.22428837 0.11349874 0 0.00035517617 0.12280645 0 -2213.3342 0.50344777 -2213.336 1 -2213.3345 +2260 0.06857802 0.0070119274 0.06857802 0.058123148 0.06857802 0 0.00084222802 0.11080959 0 -2213.3351 0.50402147 -2213.3366 1 -2213.3359 +2280 0.040493049 0.0038946185 0.028969878 0.040493049 0.028969878 0 5.8562941e-06 0.035585484 0 -2213.3372 0.43372247 -2213.3373 1 -2213.3372 +2300 0.0098242108 0.0010622802 0.0087652322 0.0098242108 0.0087652322 0 2.0969956e-06 0.020655474 0 -2213.3373 0.48600327 -2213.3374 1 -2213.3373 +Climbing replica = 1 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2300 0.0098242108 0.0010622802 0.0087652322 0.0098242108 0.0087652322 0 2.0969956e-06 0.020655474 0 -2213.3373 0.48600327 -2213.3374 1 -2213.3373 +2301 0.0098242108 0.0010622802 0.0087652322 0.0098242108 0.0087652322 0 2.0969956e-06 0.020655474 0 -2213.3373 0.48600327 -2213.3374 1 -2213.3373 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2150 0.78962723 0.12395059 0.37178709 0.78962723 0.78962723 0.085229607 0 0.37831257 0 -2213.292 0.5 -2213.2676 1 -2213.2067 +2170 0.42698759 0.048411933 0.28150252 0.42698759 0.42698759 0.068127233 0 0.35895806 0 -2213.2978 0.53339769 -2213.2739 1 -2213.2296 +2190 0.70378801 0.16250271 0.26975705 0.70378801 0.47430225 0.015644888 0.0026899537 0.32263613 0 -2213.3329 0.48428415 -2213.3172 1 -2213.3199 +2210 0.27858031 0.029726249 0.27858031 0.22303584 0.20653411 0.0039297279 0.0040357692 0.20993524 0 -2213.336 0.50918203 -2213.3321 1 -2213.3361 +2230 0.071385562 0.0059796874 0.031258714 0.030679092 0.072152948 0.0030571016 0.0028647691 0.17459973 0 -2213.3373 0.51291871 -2213.3342 1 -2213.3371 +2250 0.033452687 0.0030468604 0.0071627152 0.010033279 0.033388032 0.00080478729 0.00075319331 0.090143521 0 -2213.3374 0.52049456 -2213.3366 1 -2213.3373 +2270 0.016111688 0.001473016 0.005686969 0.0054864609 0.016869066 0.00021059446 0.00019662236 0.045413445 0 -2213.3374 0.53176774 -2213.3372 1 -2213.3374 +2286 0.0095920203 0.00072884141 0.0059702595 0.0034396156 0.011319461 9.0681749e-05 8.546855e-05 0.029715442 0 -2213.3374 0.53876873 -2213.3373 1 -2213.3374 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2286 0.011319461 0.0010123104 0.0059702595 0.0034396156 0.011319461 9.0681749e-05 8.546855e-05 0.029715442 0 -2213.3374 0.53876873 -2213.3373 1 -2213.3374 +2306 0.010607851 0.00083532074 0.0024175186 0.0030558011 0.010607851 8.9802094e-05 8.4587964e-05 0.029625382 0 -2213.3374 0.53891826 -2213.3373 1 -2213.3374 +2326 0.020207918 0.0014604731 0.0044923363 0.0011129698 0.020207918 0.00018143442 0.00018116401 0.047117663 0 -2213.3374 0.50959152 -2213.3372 1 -2213.3374 +2346 0.060808611 0.0042160225 0.0081922263 0.0010710605 0.060808611 0.00038340875 0.00038412434 0.066832387 0 -2213.3374 0.50402469 -2213.337 1 -2213.3374 +2366 0.024416146 0.0015261784 0.00031836906 0.0004472265 0.024416146 0.00050225646 0.00050214101 0.081979726 0 -2213.3374 0.50257163 -2213.3369 1 -2213.3374 +2386 0.11853508 0.0086467583 0.00013233644 2.857261e-05 0.11853508 0.0026089367 0.0026089367 0.18226697 0 -2213.3374 0.49997557 -2213.3348 1 -2213.3374 +2406 0.089775265 0.011992027 0.00011023535 1.9962791e-05 0.089775265 0.0045665733 0.0045665734 0.23343046 0 -2213.3374 0.49998515 -2213.3328 1 -2213.3374 +2426 0.11012848 0.0086171132 1.3625235e-05 6.4381467e-06 0.11012848 0.0053626677 0.0053626677 0.25016054 0 -2213.3374 0.49998851 -2213.332 1 -2213.3374 +2446 0.16689788 0.012431255 8.9831075e-06 3.6717384e-06 0.16689788 0.011198345 0.011198344 0.35928999 0 -2213.3374 0.49999515 -2213.3262 1 -2213.3374 +2466 0.33731505 0.026414078 8.7947393e-06 1.386267e-06 0.33731505 0.022705982 0.022705982 0.50403273 0 -2213.3374 0.49999889 -2213.3147 1 -2213.3374 +2486 0.18840964 0.014938156 6.6648464e-07 9.8144222e-07 0.18840964 0.025307858 0.025307858 0.54854766 0 -2213.3374 0.49999912 -2213.3121 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2200 0.47386892 0.055619928 0.37178709 0.47386892 0.47386892 0.0084810835 0 0.66447386 0 -2213.292 0.5 -2213.3246 1 -2213.2835 +2220 0.2956136 0.041879926 0.28154909 0.2956136 0.2956136 0.0069802118 0 0.6397328 0 -2213.2978 0.50104004 -2213.327 1 -2213.2908 +2240 0.18337096 0.015996984 0.16731791 0.18337096 0.16731791 0 0.0013627072 0.18573308 0 -2213.3319 0.54464451 -2213.3358 1 -2213.3332 +2260 0.2437887 0.019858653 0.1755465 0.2437887 0.2437887 0.00043115262 0 0.10190765 0 -2213.3359 0.47792041 -2213.3369 1 -2213.3355 +2280 0.04405001 0.0046098879 0.043805297 0.04405001 0.04405001 5.5146821e-05 0 0.093646414 0 -2213.3366 0.48325153 -2213.3372 1 -2213.3365 +2300 0.094694685 0.0075135486 0.085199269 0.094694685 0.085199269 0 1.7497177e-06 0.028803594 0 -2213.3372 0.56218373 -2213.3373 1 -2213.3372 +2320 0.014415532 0.0013235088 0.014415532 0.010115721 0.014415532 0 1.3452569e-05 0.026314373 0 -2213.3373 0.55180474 -2213.3374 1 -2213.3373 +2329 0.0093004849 0.00081089066 0.0093004849 0.0078933914 0.0078933914 2.0794446e-06 0 0.022832679 0 -2213.3373 0.53233222 -2213.3374 1 -2213.3373 +Climbing replica = 3 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2329 0.0093004849 0.00081089066 0.0093004849 0.0078933914 0.0078933914 2.0794446e-06 0 0.022832679 0 -2213.3373 0.53233222 -2213.3374 1 -2213.3373 +2330 0.0093004849 0.00081089066 0.0093004849 0.0078933914 0.0078933914 2.0794446e-06 0 0.022832679 0 -2213.3373 0.53233222 -2213.3374 1 -2213.3373 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2250 0.8134655 0.10400924 0.37178709 0.8134655 0.8134655 0.010822579 0 0.63080279 0 -2213.292 0.5 -2213.3232 1 -2213.2812 +2270 0.34200788 0.040943362 0.28058861 0.34200788 0.34200788 0.00072336842 0 0.60477867 0 -2213.298 0.50099327 -2213.3279 1 -2213.2973 +2290 0.19524738 0.029050771 0.14568979 0.19524738 0.14568979 0 0.00070285049 0.20449118 0 -2213.3311 0.53550977 -2213.3356 1 -2213.3318 +2310 0.097645365 0.0088174138 0.097645365 0.081525502 0.097645365 0 0.00073252332 0.18247026 0 -2213.3333 0.53220073 -2213.3365 1 -2213.334 +2330 0.10147002 0.0099472882 0.067792743 0.10147002 0.10147002 2.4846673e-05 0 0.097969334 0 -2213.3364 0.48641529 -2213.3372 1 -2213.3364 +2350 0.15715166 0.0134757 0.098556361 0.15715166 0.15715166 0.00021360406 0 0.053823952 0 -2213.337 0.50692209 -2213.3372 1 -2213.3368 +2370 0.013985016 0.0010466751 0.01392274 0.013985016 0.01392274 0 1.3737131e-06 0.040126165 0 -2213.3372 0.50254027 -2213.3374 1 -2213.3372 +2381 0.0040670845 0.00037900552 0.0040670845 0.0036130401 0.0040670845 0 9.6309668e-07 0.0021645956 0 -2213.3374 0.52238074 -2213.3374 1 -2213.3374 +Climbing replica = 1 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2381 0.0040670845 0.00037900552 0.0040670845 0.0036130401 0.0040670845 0 9.6309668e-07 0.0021645956 0 -2213.3374 0.52238074 -2213.3374 1 -2213.3374 +2382 0.0040670845 0.00037900552 0.0040670845 0.0036130401 0.0040670845 0 9.6309668e-07 0.0021645956 0 -2213.3374 0.52238074 -2213.3374 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2200 0.78962723 0.12395059 0.78962723 0.43422796 0.78962723 0 0.075639438 0.39393985 0 -2213.2067 0.5 -2213.2622 1 -2213.2824 +2220 0.42699729 0.048413867 0.42699729 0.28227327 0.42699729 0 0.060362452 0.37609934 0 -2213.2296 0.47286966 -2213.2702 1 -2213.29 +2240 0.30092232 0.061158284 0.30092232 0.15741477 0.20286888 0.0047606497 0.0080962802 0.23972553 0 -2213.3312 0.4005554 -2213.3264 1 -2213.3345 +2260 0.18082514 0.027556477 0.18082514 0.11838561 0.13933749 0.0014683301 0.0025378843 0.12746735 0 -2213.3356 0.37726386 -2213.3342 1 -2213.3367 +2280 0.047587045 0.0053473625 0.047587045 0.031970338 0.051481132 0.000922787 0.0012378471 0.091266133 0 -2213.3369 0.37453139 -2213.3359 1 -2213.3372 +2300 0.090931713 0.012291578 0.090931713 0.067041821 0.066694248 0.00021944252 0.00038691555 0.05536835 0 -2213.3371 0.40752907 -2213.3369 1 -2213.3373 +2320 0.013641176 0.00096989974 0.011469211 0.0096207823 0.021755498 0.00029935198 0.00034449292 0.052985784 0 -2213.3373 0.40996836 -2213.337 1 -2213.3374 +2340 0.041727917 0.0025196678 0.025892053 0.036045299 0.041678801 0.00015072042 0.00014657442 0.039308063 0 -2213.3374 0.462431 -2213.3372 1 -2213.3374 +2342 0.0092440897 0.00062422566 0.0056297005 0.0064942738 0.014739044 0.00013467903 0.00013883004 0.038703152 0 -2213.3374 0.46179222 -2213.3372 1 -2213.3374 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2342 0.014739044 0.001007283 0.0056297005 0.0064942738 0.014739044 0.00013467903 0.00013883004 0.038703152 0 -2213.3374 0.46179222 -2213.3372 1 -2213.3374 +2362 0.013654218 0.00092007354 0.0032097956 0.0026707426 0.013654218 0.00014285361 0.00014690665 0.040153005 0 -2213.3374 0.46429257 -2213.3372 1 -2213.3374 +2382 0.032755761 0.0022028102 0.0027003381 0.0038749688 0.032755761 0.00046122904 0.0004616312 0.077443235 0 -2213.3374 0.49342054 -2213.3369 1 -2213.3374 +2402 0.092273462 0.005790858 0.0043483956 0.0068686827 0.092273462 0.00098601151 0.00098581044 0.10927469 0 -2213.3374 0.49723221 -2213.3364 1 -2213.3374 +2422 0.039485764 0.0024426582 0.00047336707 0.00033327554 0.039485764 0.0013043041 0.0013044155 0.13327318 0 -2213.3374 0.49821892 -2213.3361 1 -2213.3374 +2442 0.16206128 0.014155565 6.6714708e-05 0.00010648362 0.16206128 0.0066565945 0.0066565943 0.29171368 0 -2213.3374 0.50001032 -2213.3307 1 -2213.3374 +2462 0.30126638 0.022685423 1.3063736e-05 1.2283327e-05 0.30126638 0.014597642 0.014597642 0.34141455 0 -2213.3374 0.50000325 -2213.3228 1 -2213.3374 +2482 0.074672484 0.0054930323 5.642709e-06 6.2396215e-06 0.074672484 0.0014852479 0.0014852479 0.13649876 0 -2213.3374 0.50000733 -2213.3359 1 -2213.3374 +2502 0.055543928 0.0051532283 2.4964323e-06 1.8424877e-06 0.055543928 0.0017770117 0.0017770117 0.15160171 0 -2213.3374 0.50000481 -2213.3356 1 -2213.3374 +2522 0.050566142 0.0044586642 1.494238e-06 1.3572158e-06 0.050566142 0.0020017073 0.0020017073 0.16485214 0 -2213.3374 0.50000367 -2213.3354 1 -2213.3374 +2542 0.077041518 0.0065143444 7.1898186e-07 5.0104489e-07 0.077041518 0.0043207225 0.0043207225 0.2407559 0 -2213.3374 0.50000082 -2213.3331 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2250 0.78962723 0.12395059 0.78962723 0.66370575 0.78962723 0 0.063654217 1.0138331 0 -2213.2067 0.5 -2213.3227 1 -2213.2704 +2270 0.42146397 0.047130863 0.42146397 0.3315202 0.42146397 0 0.050497329 0.97616788 0 -2213.2301 0.49643056 -2213.3286 1 -2213.2806 +2290 0.27170736 0.022602306 0.21214246 0.27170736 0.21214246 0 0.0049810749 0.302915 0 -2213.3259 0.40318222 -2213.335 1 -2213.3309 +2310 0.40322276 0.029512498 0.116987 0.40322276 0.40322276 0.00023656325 0 0.17382269 0 -2213.3337 0.47775287 -2213.3364 1 -2213.3335 +2330 0.066038283 0.0053503765 0.059336875 0.066038283 0.059336875 0 0.0014017085 0.16066688 0 -2213.3346 0.47759575 -2213.3371 1 -2213.336 +2350 0.19782464 0.012831527 0.021026594 0.19782464 0.19782464 0.0003973387 0 0.050376313 0 -2213.3371 0.44141336 -2213.3372 1 -2213.3367 +2370 0.017160852 0.0013550875 0.017160852 0.014203774 0.017160852 0 0.00012019307 0.046562494 0 -2213.3372 0.45289313 -2213.3374 1 -2213.3373 +2390 0.056884244 0.0037559063 0.0057770624 0.056884244 0.056884244 3.4359166e-05 0 0.013847255 0 -2213.3374 0.48763121 -2213.3374 1 -2213.3373 +2398 0.0050361361 0.00048869474 0.0050361361 0.0043604238 0.0050361361 0 9.1786023e-06 0.013119199 0 -2213.3374 0.50208851 -2213.3374 1 -2213.3374 +Climbing replica = 1 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2398 0.0050361361 0.00048869474 0.0050361361 0.0043604238 0.0050361361 0 9.1786023e-06 0.013119199 0 -2213.3374 0.50208851 -2213.3374 1 -2213.3374 +2399 0.0050361361 0.00048869474 0.0050361361 0.0043604238 0.0050361361 0 9.1786023e-06 0.013119199 0 -2213.3374 0.50208851 -2213.3374 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2300 0.78962723 0.12395059 0.78962723 0.43811246 0.78962723 0 0.082102553 0.84917616 0 -2213.2067 0.5 -2213.3112 1 -2213.2888 +2320 0.42687773 0.048386962 0.42687773 0.33157167 0.42687773 0 0.067398141 0.81640987 0 -2213.2297 0.49367315 -2213.3172 1 -2213.2971 +2340 0.30716877 0.061538946 0.30716877 0.20496719 0.20496719 0.0002764725 0 0.18374688 0 -2213.3312 0.2985701 -2213.3324 1 -2213.3309 +2360 0.23150681 0.022111987 0.12862024 0.23150681 0.12862024 0 0.00021765584 0.085193151 0 -2213.336 0.44869952 -2213.3368 1 -2213.3362 +2380 0.074874805 0.0063995738 0.035079579 0.074874805 0.035079579 0 0.00039915807 0.065233283 0 -2213.3368 0.4550178 -2213.3372 1 -2213.3372 +2400 0.029105186 0.0025620594 0.02504893 0.029105186 0.02504893 0 0.00038811913 0.059416202 0 -2213.3369 0.45323597 -2213.3373 1 -2213.3373 +2420 0.015330633 0.00090361135 0.015330633 0.010043107 0.015330633 0 0.00016395258 0.036597838 0 -2213.3372 0.4389449 -2213.3373 1 -2213.3374 +2438 0.0062524297 0.00035901456 0.0062524297 0.0038337095 0.0062524297 0 2.7244887e-05 0.014720332 0 -2213.3374 0.40048143 -2213.3374 1 -2213.3374 +Climbing replica = 1 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2438 0.0062524297 0.00035901456 0.0062524297 0.0038337095 0.0062524297 0 2.7244887e-05 0.014720332 0 -2213.3374 0.40048143 -2213.3374 1 -2213.3374 +2439 0.0062524297 0.00035901456 0.0062524297 0.0038337095 0.0062524297 0 2.7244887e-05 0.014720332 0 -2213.3374 0.40048143 -2213.3374 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2250 0.55887844 0.0743324 0.43422796 0.55887844 0.43422796 0 0.011949571 0.2674177 0 -2213.2824 0.5 -2213.2972 1 -2213.2943 +2270 0.28463107 0.027263544 0.28161513 0.28463107 0.28161513 0 0.013887263 0.2541914 0 -2213.2901 0.48917112 -2213.303 1 -2213.3039 +2290 0.19195066 0.016639947 0.10886387 0.19195066 0.1228002 8.1795557e-05 0.00085255008 0.09026587 0 -2213.3332 0.27207805 -2213.3331 1 -2213.334 +2310 0.27365393 0.022721848 0.063538125 0.27365393 0.27365393 0.00053103634 0 0.06489306 0 -2213.3362 0.48347186 -2213.3359 1 -2213.3357 +2330 0.093763215 0.0083710181 0.031399598 0.093763215 0.031399598 0 0.00019896922 0.046762042 0 -2213.3367 0.52612754 -2213.3367 1 -2213.3369 +2350 0.023650756 0.0017825772 0.022637601 0.019195038 0.022637601 0 0.00019832396 0.034656551 0 -2213.337 0.55930475 -2213.337 1 -2213.3372 +2370 0.020381112 0.001645466 0.017648041 0.020381112 0.017648041 0 0.00011883347 0.024171556 0 -2213.3371 0.57164464 -2213.3372 1 -2213.3372 +2389 0.0078448951 0.00065339655 0.0070681482 0.0076136703 0.0070681482 0 1.8476321e-05 0.0083667705 0 -2213.3373 0.29451725 -2213.3374 1 -2213.3374 +Climbing replica = 1 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2389 0.0078448951 0.00065339655 0.0070681482 0.0076136703 0.0070681482 0 1.8476321e-05 0.0083667705 0 -2213.3373 0.29451725 -2213.3374 1 -2213.3374 +2390 0.0078448951 0.00065339655 0.0070681482 0.0076136703 0.0070681482 0 1.8476321e-05 0.0083667705 0 -2213.3373 0.29451725 -2213.3374 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2300 0.67470312 0.070623003 0.43422796 0.67470312 0.67470312 0.029404564 0 0.84966884 0 -2213.2824 0.5 -2213.3262 1 -2213.253 +2320 0.32590336 0.031833549 0.2802003 0.32590336 0.32590336 0.024529938 0 0.81826269 0 -2213.2902 0.5022735 -2213.3296 1 -2213.2656 +2340 0.34035411 0.064320752 0.14788613 0.34035411 0.34035411 0.0023289733 0 0.17263748 0 -2213.3342 0.62087952 -2213.3357 1 -2213.3318 +2360 0.069517096 0.0068954242 0.061933826 0.069517096 0.069517096 0.00048849696 0 0.15714632 0 -2213.3353 0.61773027 -2213.3368 1 -2213.3348 +2380 0.055659214 0.0054836428 0.033710147 0.055659214 0.055659214 0.00011134925 0 0.050014034 0 -2213.3372 0.38625306 -2213.3373 1 -2213.3371 +2400 0.0143416 0.0011050955 0.012273505 0.0143416 0.0143416 4.4986167e-05 0 0.03868506 0 -2213.3373 0.45783571 -2213.3374 1 -2213.3372 +2409 0.0092006575 0.00067001564 0.0080825808 0.0092006575 0.0092006575 2.193107e-05 0 0.027137965 0 -2213.3373 0.51257003 -2213.3374 1 -2213.3373 +Climbing replica = 3 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2409 0.0092006575 0.00067001564 0.0080825808 0.0092006575 0.0092006575 2.193107e-05 0 0.027137965 0 -2213.3373 0.51257003 -2213.3374 1 -2213.3373 +2410 0.0092006575 0.00067001564 0.0080825808 0.0092006575 0.0092006575 2.193107e-05 0 0.027137965 0 -2213.3373 0.51257003 -2213.3374 1 -2213.3373 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2350 0.66136021 0.16266281 0.43422796 0.66136021 0.66136021 0.069520543 0 0.95330677 0 -2213.2824 0.5 -2213.3217 1 -2213.2129 +2370 0.40292145 0.046416672 0.28222966 0.40292145 0.40292145 0.060771487 0 0.91870301 0 -2213.29 0.50431734 -2213.3252 1 -2213.2292 +2390 0.5031804 0.14209652 0.42132278 0.5031804 0.5031804 0.0027065061 0 0.12124106 0 -2213.3305 0.58050924 -2213.3334 1 -2213.3278 +2410 0.055620167 0.0048536738 0.055620167 0.052701396 0.055620167 0 2.2802833e-06 0.094425175 0 -2213.3363 0.59997435 -2213.3367 1 -2213.3363 +2430 0.09482908 0.0066206809 0.059679744 0.09482908 0.09482908 0.00015556496 0 0.040256592 0 -2213.3373 0.54308468 -2213.3373 1 -2213.3371 +2450 0.016366448 0.0015832477 0.010182872 0.016366448 0.016366448 7.5041929e-05 0 0.037702072 0 -2213.3373 0.53739648 -2213.3373 1 -2213.3373 +2460 0.0082179292 0.00069782767 0.0055550824 0.0082179292 0.0082179292 3.0493633e-05 0 0.027566214 0 -2213.3374 0.50378291 -2213.3374 1 -2213.3373 +Climbing replica = 3 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2460 0.0082179292 0.00069782767 0.0055550824 0.0082179292 0.0082179292 3.0493633e-05 0 0.027566214 0 -2213.3374 0.50378291 -2213.3374 1 -2213.3373 +2461 0.0082179292 0.00069782767 0.0055550824 0.0082179292 0.0082179292 3.0493633e-05 0 0.027566214 0 -2213.3374 0.50378291 -2213.3374 1 -2213.3373 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2300 0.57305276 0.0743324 0.55887844 0.57305276 0.55887844 0 0.026682448 0.22258422 0 -2213.2943 0.5 -2213.317 1 -2213.321 +2320 0.28256152 0.026396308 0.28256152 0.22267819 0.28256152 0 0.023516147 0.20627104 0 -2213.3042 0.46539793 -2213.3207 1 -2213.3277 +2340 0.26921334 0.02202959 0.18906014 0.26921334 0.18320436 0.00073097604 0.0050915373 0.13084067 0 -2213.3293 0.23785845 -2213.3286 1 -2213.3336 +2360 0.16380903 0.011807848 0.10813129 0.16380903 0.10813129 0 0.001519676 0.091237148 0 -2213.3345 0.4676253 -2213.3346 1 -2213.336 +2380 0.085314359 0.0061488959 0.062764998 0.085314359 0.062764998 0 0.00099834922 0.062610733 0 -2213.3358 0.53391839 -2213.3362 1 -2213.3368 +2400 0.025826355 0.0018251135 0.025826355 0.015548607 0.025826355 0 0.00036090082 0.026754145 0 -2213.3368 0.49129177 -2213.3371 1 -2213.3372 +2420 0.058470953 0.0032572242 0.034335747 0.058470953 0.023645402 2.6935518e-05 1.5456722e-05 0.016360894 0 -2213.3373 0.32295948 -2213.3373 1 -2213.3373 +2425 0.009962283 0.00074679257 0.0061934234 0.0048207858 0.009861575 3.5004336e-05 5.403491e-05 0.015990784 0 -2213.3374 0.32472303 -2213.3373 1 -2213.3374 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2425 0.009861575 0.00092788706 0.0061934234 0.0048207858 0.009861575 3.5004336e-05 5.403491e-05 0.015990784 0 -2213.3374 0.32472303 -2213.3373 1 -2213.3374 +2426 0.009861575 0.00092788706 0.0061934234 0.0048207858 0.009861575 3.5004336e-05 5.403491e-05 0.015990784 0 -2213.3374 0.32472303 -2213.3373 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2350 0.55887844 0.0743324 0.55887844 0.41399065 0.41399065 0.0059318117 0 0.55863853 0 -2213.2943 0.5 -2213.3187 1 -2213.2884 +2370 0.28433072 0.02711216 0.28433072 0.27641572 0.27641572 0.0093134301 0 0.53698004 0 -2213.304 0.50137513 -2213.3226 1 -2213.2947 +2390 0.17324299 0.01793561 0.17324299 0.13257109 0.13257109 0.0010740017 0 0.16374105 0 -2213.334 0.5563495 -2213.3358 1 -2213.3329 +2410 0.23781334 0.019793347 0.23781334 0.12402082 0.23781334 0 0.00021606097 0.090901502 0 -2213.3359 0.52107925 -2213.3369 1 -2213.3361 +2430 0.0405872 0.0034916887 0.0405872 0.038232095 0.038232095 0.00032532665 0 0.08367023 0 -2213.3368 0.52024177 -2213.3372 1 -2213.3365 +2450 0.1151682 0.0084816015 0.1151682 0.051435287 0.1151682 0 0.00011386566 0.025972724 0 -2213.3371 0.54632707 -2213.3373 1 -2213.3373 +2470 0.011182399 0.001279962 0.0097616122 0.011182399 0.011182399 2.7499853e-05 0 0.023758658 0 -2213.3373 0.5366679 -2213.3374 1 -2213.3373 +2478 0.0089787351 0.00082199021 0.0080400928 0.0089787351 0.0089787351 2.1512456e-05 0 0.021368232 0 -2213.3374 0.53630408 -2213.3374 1 -2213.3373 +Climbing replica = 3 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2478 0.0089787351 0.00082199021 0.0080400928 0.0089787351 0.0089787351 2.1512456e-05 0 0.021368232 0 -2213.3374 0.53630408 -2213.3374 1 -2213.3373 +2479 0.0089787351 0.00082199021 0.0080400928 0.0089787351 0.0089787351 2.1512456e-05 0 0.021368232 0 -2213.3374 0.53630408 -2213.3374 1 -2213.3373 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2400 0.55887844 0.0743324 0.55887844 0.40504925 0.40504925 0.027763302 0 0.65876559 0 -2213.2943 0.5 -2213.3173 1 -2213.2666 +2420 0.30396916 0.031200469 0.28457089 0.30396916 0.30396916 0.031009932 0 0.6338752 0 -2213.304 0.5039751 -2213.3205 1 -2213.273 +2440 0.19012055 0.016116261 0.18586162 0.19012055 0.19012055 0.0021970547 0 0.18690605 0 -2213.334 0.64404902 -2213.3351 1 -2213.3318 +2460 0.26055425 0.019028631 0.22794625 0.26055425 0.26055425 0.0011346047 0 0.10671456 0 -2213.3359 0.52440023 -2213.3368 1 -2213.3348 +2480 0.053344204 0.004239323 0.03980001 0.053344204 0.053344204 0.00084810685 0 0.098002873 0 -2213.3368 0.53173368 -2213.3371 1 -2213.336 +2500 0.11418945 0.007575428 0.087636843 0.11418945 0.11418945 0.00014967006 0 0.031500692 0 -2213.3372 0.61140794 -2213.3373 1 -2213.3371 +2520 0.012742527 0.0010003975 0.0094853599 0.012742527 0.012742527 6.9454258e-05 0 0.028842194 0 -2213.3373 0.60940196 -2213.3374 1 -2213.3373 +2533 0.0090031256 0.00067917329 0.0058951483 0.0090031256 0.0090031256 3.6747395e-05 0 0.020360131 0 -2213.3374 0.5689863 -2213.3374 1 -2213.3373 +Climbing replica = 3 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2533 0.0090031256 0.00067917329 0.0058951483 0.0090031256 0.0090031256 3.6747395e-05 0 0.020360131 0 -2213.3374 0.5689863 -2213.3374 1 -2213.3373 +2534 0.0090031256 0.00067917329 0.0058951483 0.0090031256 0.0090031256 3.6747395e-05 0 0.020360131 0 -2213.3374 0.5689863 -2213.3374 1 -2213.3373 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2350 0.57305276 0.0519309 0.57305276 0.48125553 0.48125553 0.014059942 0 0.15593909 0 -2213.321 0.5 -2213.3226 1 -2213.307 +2370 0.30182388 0.043432851 0.22184144 0.30182388 0.30182388 0.011831883 0 0.13451708 0 -2213.3277 0.541185 -2213.3258 1 -2213.3159 +2390 0.28101187 0.025599118 0.28101187 0.15553367 0.15553367 0.0011434021 0 0.080338814 0 -2213.3336 0.5955244 -2213.3334 1 -2213.3325 +2410 0.10450522 0.0085818803 0.10450522 0.067002849 0.077503018 0.00084322452 0.00010450074 0.060005816 0 -2213.3357 0.65379473 -2213.3349 1 -2213.335 +2430 0.092542311 0.0063388525 0.092542311 0.037894342 0.037894342 0.00016925979 0 0.030504524 0 -2213.3368 0.53789327 -2213.3366 1 -2213.3366 +2450 0.024953766 0.0021646503 0.020156312 0.024953766 0.024953766 0.00017682943 0 0.020712854 0 -2213.3371 0.48495009 -2213.337 1 -2213.3369 +2470 0.020273518 0.0012394555 0.020273518 0.0091698032 0.011960664 3.2841616e-05 1.6576395e-05 0.011311279 0 -2213.3373 0.728968 -2213.3373 1 -2213.3373 +2483 0.0098050149 0.00057320873 0.0060965684 0.0073128788 0.0087763577 2.282994e-05 6.792081e-06 0.0084334754 0 -2213.3374 0.75941836 -2213.3373 1 -2213.3373 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2483 0.0087763577 0.00065689053 0.0060965684 0.0073128788 0.0087763577 2.282994e-05 6.792081e-06 0.0084334754 0 -2213.3374 0.75941836 -2213.3373 1 -2213.3373 +2484 0.0087763577 0.00065689053 0.0060965684 0.0073128788 0.0087763577 2.282994e-05 6.792081e-06 0.0084334754 0 -2213.3374 0.75941836 -2213.3373 1 -2213.3373 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2400 0.57305276 0.049796144 0.57305276 0.32732598 0.32732598 0.023157763 0 0.38682421 0 -2213.321 0.5 -2213.3232 1 -2213.2979 +2420 0.23721142 0.026665164 0.22354618 0.23721142 0.23721142 0.02545329 0 0.37091302 0 -2213.3277 0.51035897 -2213.3259 1 -2213.3023 +2440 0.27395204 0.020681314 0.27395204 0.16773288 0.16773288 0.0074420869 0 0.21061002 0 -2213.3336 0.65051609 -2213.3319 1 -2213.3262 +2460 0.13532435 0.0098749427 0.13532435 0.10119156 0.10119156 0.0029185312 0 0.12928462 0 -2213.3361 0.62052549 -2213.3356 1 -2213.3332 +2480 0.073559443 0.0054508098 0.073559443 0.067115254 0.067115254 0.00182314 0 0.10003352 0 -2213.3368 0.62404715 -2213.3363 1 -2213.335 +2500 0.031154591 0.002179409 0.015396303 0.031154591 0.031154591 0.00062125853 0 0.058263623 0 -2213.3372 0.62803805 -2213.337 1 -2213.3366 +2520 0.014916235 0.0011122874 0.014916235 0.014283273 0.014283273 6.8749606e-05 0 0.01986898 0 -2213.3374 0.62646041 -2213.3373 1 -2213.3373 +2531 0.0091683252 0.00064799609 0.004906925 0.0091683252 0.0091683252 5.3477191e-05 0 0.017358415 0 -2213.3374 0.62562186 -2213.3374 1 -2213.3373 +Climbing replica = 3 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2531 0.0091683252 0.00064799609 0.004906925 0.0091683252 0.0091683252 5.3477191e-05 0 0.017358415 0 -2213.3374 0.62562186 -2213.3374 1 -2213.3373 +2532 0.0091683252 0.00064799609 0.004906925 0.0091683252 0.0091683252 5.3477191e-05 0 0.017358415 0 -2213.3374 0.62562186 -2213.3374 1 -2213.3373 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2450 0.57305276 0.049796144 0.57305276 0.25484031 0.57305276 0 0.0036761102 0.25733499 0 -2213.321 0.5 -2213.3302 1 -2213.3247 +2470 0.22544337 0.021886662 0.22544337 0.13576336 0.13576336 0.0012369062 0 0.2453994 0 -2213.3278 0.49862021 -2213.3323 1 -2213.3265 +2490 0.2284023 0.01818551 0.2284023 0.087355125 0.087355125 8.9326552e-05 0 0.14282457 0 -2213.3339 0.50897611 -2213.3356 1 -2213.3338 +2510 0.085307117 0.0070971893 0.085307117 0.055158383 0.055158383 0.0006316472 0 0.11583931 0 -2213.3357 0.51500165 -2213.3364 1 -2213.3351 +2530 0.048422985 0.0036043198 0.048422985 0.031606186 0.031606186 0.00022477917 0 0.069124762 0 -2213.3368 0.53279916 -2213.337 1 -2213.3366 +2550 0.086519278 0.0056102769 0.086519278 0.020235325 0.086519278 0 3.1557603e-05 0.036591807 0 -2213.3371 0.53562507 -2213.3373 1 -2213.3372 +2562 0.0099083288 0.00063463267 0.0086496796 0.0099083288 0.0099083288 2.4989964e-05 0 0.022242899 0 -2213.3373 0.52856323 -2213.3374 1 -2213.3373 +Climbing replica = 3 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2562 0.0099083288 0.00063463267 0.0086496796 0.0099083288 0.0099083288 2.4989964e-05 0 0.022242899 0 -2213.3373 0.52856323 -2213.3374 1 -2213.3373 +2563 0.0099083288 0.00063463267 0.0086496796 0.0099083288 0.0099083288 2.4989964e-05 0 0.022242899 0 -2213.3373 0.52856323 -2213.3374 1 -2213.3373 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2400 1.0544936 0.22790913 0.48125553 0.49868168 1.056036 0.53554289 0.52790087 1.7287725 0 -2213.307 0.5 -2212.7714 1 -2213.2993 +2420 0.34492304 0.061134409 0.30102127 0.26271222 0.35007445 0.51757184 0.50735426 1.7273039 0 -2213.3159 0.49748376 -2212.7984 1 -2213.3057 +2440 0.25741155 0.028310478 0.15891789 0.2251257 0.25724837 0.51345259 0.50985851 1.7432347 0 -2213.3326 0.49732246 -2212.8192 1 -2213.329 +2460 0.14206254 0.021042937 0.079129728 0.14206254 0.13605038 0.51140272 0.50979893 1.737584 0 -2213.336 0.5056188 -2212.8246 1 -2213.3344 +2480 0.084716818 0.0076427802 0.033053616 0.084716818 0.066749425 0.51079422 0.50979495 1.7375556 0 -2213.3368 0.50040985 -2212.826 1 -2213.3358 +2500 0.026715633 0.0018290893 0.016752477 0.026715633 0.024395581 0.51035153 0.5100175 1.7401315 0 -2213.3372 0.50031715 -2212.8268 1 -2213.3368 +2520 0.015693333 0.00089577466 0.0061923968 0.015693333 0.011927661 0.51013562 0.51009195 1.7408928 0 -2213.3374 0.50005207 -2212.8272 1 -2213.3373 +2523 0.0091288534 0.00087392054 0.0057546216 0.0091288534 0.0089651804 0.51013384 0.51009335 1.74092 0 -2213.3374 0.50005211 -2212.8272 1 -2213.3373 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2523 0.0091288534 0.00096056576 0.0057546216 0.0091288534 0.0089651804 0.51013384 0.51009335 1.74092 0 -2213.3374 0.50005211 -2212.8272 1 -2213.3373 +2524 0.0091288534 0.00096056576 0.0057546216 0.0091288534 0.0089651804 0.51013384 0.51009335 1.74092 0 -2213.3374 0.50005211 -2212.8272 1 -2213.3373 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2450 0.7044496 0.083646452 0.48125553 0.7044496 0.7044496 0.025538986 0 0.38149293 0 -2213.307 0.5 -2213.3114 1 -2213.2814 +2470 0.30200029 0.043447047 0.30200029 0.29441738 0.29441738 0.023039434 0 0.36274518 0 -2213.3158 0.5100753 -2213.3165 1 -2213.2928 +2490 0.15517457 0.022074908 0.15147802 0.15517457 0.12834224 0.00072894079 0.00045844596 0.14041087 0 -2213.3328 0.76147016 -2213.3321 1 -2213.3326 +2510 0.12618773 0.013159892 0.069377571 0.12618773 0.10560022 0.0018406197 7.3531667e-05 0.1075114 0 -2213.3364 0.65486763 -2213.3345 1 -2213.3346 +2530 0.062413872 0.0048849557 0.032016902 0.051293007 0.051293007 0.0012597768 0 0.089437885 0 -2213.3368 0.58492174 -2213.3357 1 -2213.3356 +2550 0.034083943 0.0028282119 0.017411892 0.034083943 0.034083943 0.0005053307 0 0.055739301 0 -2213.3372 0.42588666 -2213.337 1 -2213.3367 +2570 0.046005787 0.0034161693 0.017248576 0.046005787 0.046005787 0.00017955719 0 0.027067962 0 -2213.3373 0.57066481 -2213.3373 1 -2213.3371 +2590 0.018542512 0.0014321807 0.0088959371 0.018542512 0.018542512 0.00013371772 0 0.024673382 0 -2213.3373 0.57863718 -2213.3373 1 -2213.3372 +2610 0.016823088 0.0012333763 0.0064118752 0.016823088 0.016823088 1.5862915e-05 0 0.0075598007 0 -2213.3374 0.73470627 -2213.3374 1 -2213.3374 +2612 0.0088212966 0.00066239785 0.0037277263 0.0088212966 0.0088212966 1.317433e-05 0 0.0074817739 0 -2213.3374 0.73500212 -2213.3374 1 -2213.3374 +Climbing replica = 3 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2612 0.0088212966 0.00066239785 0.0037277263 0.0088212966 0.0088212966 1.317433e-05 0 0.0074817739 0 -2213.3374 0.73500212 -2213.3374 1 -2213.3374 +2613 0.0088212966 0.00066239785 0.0037277263 0.0088212966 0.0088212966 1.317433e-05 0 0.0074817739 0 -2213.3374 0.73500212 -2213.3374 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2500 0.48125553 0.060149609 0.48125553 0.4765729 0.48125553 0 0.0083935796 0.26016358 0 -2213.307 0.5 -2213.3254 1 -2213.3154 +2520 0.30412923 0.04364589 0.30412923 0.26693128 0.30412923 0 0.0075334758 0.23757544 0 -2213.3156 0.49232035 -2213.3289 1 -2213.3232 +2540 0.19239877 0.021348572 0.16559569 0.19239877 0.16559569 0 0.00096112526 0.11223647 0 -2213.3325 0.45571261 -2213.3358 1 -2213.3335 +2560 0.13715654 0.011080508 0.090211216 0.13715654 0.090211216 0 0.00013631555 0.054067081 0 -2213.3364 0.3678698 -2213.3368 1 -2213.3366 +2580 0.028127422 0.0023839314 0.028127422 0.025190935 0.028127422 0 0.00018912454 0.040508514 0 -2213.3369 0.3574579 -2213.3371 1 -2213.3371 +2600 0.017097422 0.0019619916 0.017097422 0.016619831 0.017097422 0 3.4216979e-05 0.017667622 0 -2213.3373 0.55632454 -2213.3374 1 -2213.3373 +2613 0.0098451784 0.0007906014 0.0066435414 0.0098451784 0.0066435414 0 9.2242781e-06 0.0090224217 0 -2213.3374 0.46678114 -2213.3374 1 -2213.3374 +Climbing replica = 1 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2613 0.0098451784 0.0007906014 0.0066435414 0.0098451784 0.0066435414 0 9.2242781e-06 0.0090224217 0 -2213.3374 0.46678114 -2213.3374 1 -2213.3374 +2614 0.0098451784 0.0007906014 0.0066435414 0.0098451784 0.0066435414 0 9.2242781e-06 0.0090224217 0 -2213.3374 0.46678114 -2213.3374 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2550 0.52523776 0.092707656 0.48125553 0.52523776 0.52523776 0.039643154 0 0.43794877 0 -2213.307 0.5 -2213.3069 1 -2213.2673 +2570 0.31340014 0.043653537 0.30415734 0.31340014 0.31340014 0.039087217 0 0.41871729 0 -2213.3156 0.5121894 -2213.3113 1 -2213.2765 +2590 0.23703526 0.018809628 0.16612222 0.23703526 0.18428957 0.0022599812 0.0012443107 0.15606154 0 -2213.3329 0.76232401 -2213.3306 1 -2213.3318 +2610 0.37616312 0.027015425 0.13325988 0.37616312 0.37616312 0.0025476428 0 0.086047866 0 -2213.3365 0.52243458 -2213.3355 1 -2213.334 +2630 0.062214416 0.0049644498 0.036329328 0.062214416 0.062214416 0.00085869102 0 0.074071429 0 -2213.337 0.507404 -2213.3367 1 -2213.3361 +2650 0.061912377 0.0043811622 0.021566862 0.061912377 0.061912377 0.00035159981 0 0.037332756 0 -2213.3373 0.54601932 -2213.3372 1 -2213.3369 +2670 0.044819099 0.0031211064 0.013504182 0.044819099 0.044819099 0.00020029478 0 0.026756592 0 -2213.3373 0.59266648 -2213.3373 1 -2213.3371 +2690 0.023338191 0.0016955646 0.0072330728 0.023338191 0.023338191 8.9144901e-05 0 0.018133262 0 -2213.3374 0.65700233 -2213.3373 1 -2213.3373 +2702 0.0077130677 0.00055350012 0.0037110331 0.0077130677 0.0077130677 3.7238916e-05 0 0.012002608 0 -2213.3374 0.66907158 -2213.3374 1 -2213.3373 +Climbing replica = 3 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2702 0.0077130677 0.00055350012 0.0037110331 0.0077130677 0.0077130677 3.7238916e-05 0 0.012002608 0 -2213.3374 0.66907158 -2213.3374 1 -2213.3373 +2703 0.0077130677 0.00055350012 0.0037110331 0.0077130677 0.0077130677 3.7238916e-05 0 0.012002608 0 -2213.3374 0.66907158 -2213.3374 1 -2213.3373 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2600 0.77158342 0.10052891 0.48125553 0.77158342 0.77158342 0.0097956683 0 0.29509574 0 -2213.307 0.5 -2213.3201 1 -2213.2972 +2620 0.34658893 0.043509323 0.30268581 0.34658893 0.34658893 0.0020753082 0 0.27050231 0 -2213.3158 0.50487936 -2213.3259 1 -2213.3137 +2640 0.29803151 0.026463385 0.16272016 0.29803151 0.29803151 0.0013732829 0 0.13501274 0 -2213.3324 0.55912609 -2213.3339 1 -2213.331 +2660 0.12184371 0.0097182623 0.068306084 0.12184371 0.12184371 0.00081635122 0 0.10466218 0 -2213.335 0.55729887 -2213.3355 1 -2213.3342 +2680 0.064170447 0.0049207961 0.034674167 0.064170447 0.064170447 0.00027078074 0 0.062109111 0 -2213.3366 0.56118795 -2213.3367 1 -2213.3363 +2700 0.11680386 0.0067608128 0.026266765 0.11680386 0.11680386 0.0002396595 0 0.033027051 0 -2213.3372 0.54078465 -2213.3372 1 -2213.3369 +2720 0.019720108 0.0014146196 0.0087654799 0.019720108 0.019720108 2.028145e-05 0 0.017122338 0 -2213.3373 0.54558832 -2213.3373 1 -2213.3373 +2728 0.0071255677 0.00049157693 0.0063525506 0.0071255677 0.0071255677 8.549704e-06 0 0.012524755 0 -2213.3374 0.55072717 -2213.3374 1 -2213.3373 +Climbing replica = 3 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2728 0.0071255677 0.00049157693 0.0063525506 0.0071255677 0.0071255677 8.549704e-06 0 0.012524755 0 -2213.3374 0.55072717 -2213.3374 1 -2213.3373 +2729 0.0071255677 0.00049157693 0.0063525506 0.0071255677 0.0071255677 8.549704e-06 0 0.012524755 0 -2213.3374 0.55072717 -2213.3374 1 -2213.3373 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2500 0.7044496 0.10602676 0.7044496 0.7044111 0.7044111 0.062931578 0 0.43404643 0 -2213.2814 0.5 -2213.2701 1 -2213.2185 +2520 0.42919519 0.035896181 0.29366695 0.42919519 0.42919519 0.056297597 0 0.41494842 0 -2213.2928 0.5201166 -2213.278 1 -2213.2365 +2540 0.20017121 0.025644087 0.20017121 0.1761177 0.15544533 0.0049557425 0.00042024355 0.16439327 0 -2213.3325 0.82951105 -2213.3275 1 -2213.328 +2560 0.13975755 0.010610871 0.07452932 0.10082798 0.10431787 0.0044371108 0.00087551173 0.15201063 0 -2213.3338 0.80818169 -2213.3294 1 -2213.3303 +2580 0.053995247 0.0057621026 0.053995247 0.040396434 0.053165615 0.00089783312 0.00052935722 0.10495055 0 -2213.3369 0.42376765 -2213.336 1 -2213.3366 +2600 0.085291175 0.0060488596 0.085291175 0.029839054 0.033503518 5.3059585e-05 4.039641e-05 0.048724579 0 -2213.3372 0.38007693 -2213.3371 1 -2213.3372 +2620 0.064613393 0.0049917989 0.064613393 0.021611079 0.023437689 1.0827406e-05 8.7565027e-06 0.033974745 0 -2213.3373 0.37008177 -2213.3373 1 -2213.3373 +2640 0.019176897 0.0014254111 0.019176897 0.0095317629 0.0095317629 2.256701e-05 0 0.021863213 0 -2213.3374 0.3600265 -2213.3373 1 -2213.3373 +2643 0.0089224034 0.00073768241 0.0057109491 0.0076744439 0.0076744439 2.3030101e-05 0 0.019703252 0 -2213.3374 0.35544992 -2213.3373 1 -2213.3373 +Climbing replica = 3 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2643 0.0089224034 0.00073768241 0.0057109491 0.0076744439 0.0076744439 2.3030101e-05 0 0.019703252 0 -2213.3374 0.35544992 -2213.3373 1 -2213.3373 +2644 0.0089224034 0.00073768241 0.0057109491 0.0076744439 0.0076744439 2.3030101e-05 0 0.019703252 0 -2213.3374 0.35544992 -2213.3373 1 -2213.3373 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2550 0.7044496 0.083646452 0.7044496 0.34506427 0.34506427 0.015190994 0 0.098710624 0 -2213.2814 0.5 -2213.2772 1 -2213.2662 +2570 0.29859163 0.031602237 0.29521381 0.29859163 0.29859163 0.020450196 0 0.08946732 0 -2213.2928 0.62260278 -2213.281 1 -2213.2724 +2590 0.17521303 0.023808276 0.17521303 0.10876258 0.15112024 0.0059492412 0.0044005827 0.11688236 0 -2213.3323 0.58357485 -2213.3263 1 -2213.3307 +2610 0.11143887 0.0094138218 0.074680385 0.084199662 0.1098645 0.0052671731 0.0036125663 0.10529124 0 -2213.3335 0.59103633 -2213.3283 1 -2213.3319 +2630 0.046324961 0.0041174228 0.046324961 0.03758414 0.042159057 0.00044300493 0.00027257429 0.027903838 0 -2213.3369 0.60162983 -2213.3365 1 -2213.3367 +2650 0.026962934 0.0023366672 0.026962934 0.012501882 0.020037376 3.2812191e-05 1.8078157e-05 0.0092678869 0 -2213.3373 0.57201675 -2213.3373 1 -2213.3373 +2666 0.0096391134 0.00096828927 0.0096391134 0.009104985 0.0095416866 1.2285896e-05 3.8528337e-06 0.0057265765 0 -2213.3374 0.51744427 -2213.3373 1 -2213.3374 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2666 0.0096391134 0.00096828927 0.0096391134 0.009104985 0.0095416866 1.2285896e-05 3.8528337e-06 0.0057265765 0 -2213.3374 0.51744427 -2213.3373 1 -2213.3374 +2667 0.0096391134 0.00096828927 0.0096391134 0.009104985 0.0095416866 1.2285896e-05 3.8528337e-06 0.0057265765 0 -2213.3374 0.51744427 -2213.3373 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2600 0.7044496 0.083646452 0.7044496 0.43046803 0.43046803 0.014593334 0 0.094306736 0 -2213.2814 0.5 -2213.2775 1 -2213.2668 +2620 0.30754592 0.032180354 0.29614149 0.30754592 0.30754592 0.019139643 0 0.084827887 0 -2213.2928 0.62888849 -2213.2817 1 -2213.2737 +2640 0.15345226 0.022189565 0.15345226 0.14185644 0.15102691 0.0059384842 0.0042439096 0.11484374 0 -2213.3322 0.57910108 -2213.3263 1 -2213.3306 +2660 0.23517485 0.02161904 0.2349831 0.23517485 0.1961919 0.00071652093 0.00037191961 0.044552778 0 -2213.3355 0.58992678 -2213.3348 1 -2213.3352 +2680 0.029431603 0.0027263525 0.024744959 0.027195576 0.030584434 0.00021387126 0.00011402529 0.020023858 0 -2213.3371 0.54679712 -2213.3369 1 -2213.337 +2700 0.077002792 0.0047009849 0.043205858 0.077002792 0.077002792 5.8464004e-05 0 0.011505374 0 -2213.3373 0.48768811 -2213.3373 1 -2213.3373 +2709 0.0088278596 0.0014311347 0.0084022272 0.0083136615 0.009436801 7.6227002e-06 3.0596398e-06 0.01034765 0 -2213.3374 0.48385994 -2213.3374 1 -2213.3374 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2709 0.009436801 0.0013102387 0.0084022272 0.0083136615 0.009436801 7.6227002e-06 3.0596398e-06 0.01034765 0 -2213.3374 0.48385994 -2213.3374 1 -2213.3374 +2710 0.009436801 0.0013102387 0.0084022272 0.0083136615 0.009436801 7.6227002e-06 3.0596398e-06 0.01034765 0 -2213.3374 0.48385994 -2213.3374 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2550 0.7044111 0.10602676 0.7044111 0.532617 0.7044111 0 0.081507939 0.45756506 0 -2213.2185 0.5 -2213.2849 1 -2213.3 +2570 0.43033741 0.036443137 0.43033741 0.30516433 0.43033741 0 0.073428456 0.43389739 0 -2213.2362 0.4771958 -2213.2908 1 -2213.3096 +2590 0.31755366 0.048888434 0.31755366 0.30047318 0.26686801 0.0082816524 0.0065291542 0.26379057 0 -2213.3308 0.45163476 -2213.3225 1 -2213.3291 +2610 0.11478174 0.011697044 0.096702012 0.065118887 0.10935727 0.0036725642 0.0047087456 0.17430953 0 -2213.3354 0.39908349 -2213.3318 1 -2213.3365 +2630 0.094129849 0.0087695794 0.094129849 0.041675379 0.087783765 0.0016023613 0.0024669628 0.12082476 0 -2213.3363 0.37967206 -2213.3347 1 -2213.3371 +2650 0.074227523 0.0067370498 0.074227523 0.031379908 0.06331403 0.0003306687 0.00067639928 0.062774556 0 -2213.337 0.3784502 -2213.3366 1 -2213.3373 +2670 0.030915585 0.0028364936 0.026768717 0.01257645 0.029264015 0.00019140497 0.00037127124 0.048678138 0 -2213.3372 0.39717712 -2213.337 1 -2213.3373 +2687 0.0069067876 0.00056570791 0.0053845656 0.0024098415 0.0075622043 1.6098519e-05 3.3599764e-05 0.020972838 0 -2213.3374 0.54249597 -2213.3374 1 -2213.3374 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2687 0.0075622043 0.00053254784 0.0053845656 0.0024098415 0.0075622043 1.6098519e-05 3.3599764e-05 0.020972838 0 -2213.3374 0.54249597 -2213.3374 1 -2213.3374 +2688 0.0075622043 0.00053254784 0.0053845656 0.0024098415 0.0075622043 1.6098519e-05 3.3599764e-05 0.020972838 0 -2213.3374 0.54249597 -2213.3374 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2600 0.7044111 0.15585058 0.7044111 0.58749259 0.7044111 0 0.078630819 0.44556124 0 -2213.2185 0.5 -2213.2798 1 -2213.2971 +2620 0.43006459 0.047245799 0.43006459 0.25151886 0.43006459 0 0.072050363 0.42525589 0 -2213.2363 0.47672857 -2213.2865 1 -2213.3083 +2640 0.32333516 0.04591783 0.32333516 0.26419511 0.21519524 0.0016232695 0.0054422192 0.2184311 0 -2213.3303 0.36677055 -2213.3287 1 -2213.3341 +2660 0.11968559 0.010354253 0.10089724 0.066032443 0.10856167 0.003737719 0.0055726433 0.20105018 0 -2213.3345 0.3663062 -2213.3308 1 -2213.3364 +2680 0.095032139 0.0095687816 0.095032139 0.083510885 0.084033435 0.00066363923 0.0011944814 0.091659652 0 -2213.3365 0.35415015 -2213.3358 1 -2213.337 +2700 0.03907727 0.0029522862 0.026170237 0.019675079 0.034779233 0.00039386308 0.00070777025 0.070700901 0 -2213.3369 0.36573364 -2213.3365 1 -2213.3372 +2720 0.026722038 0.0020318971 0.020541639 0.026722038 0.023029837 8.6370165e-05 0.00019031489 0.040583762 0 -2213.3372 0.42981346 -2213.3371 1 -2213.3373 +2740 0.010530491 0.00079240987 0.0087258046 0.0058736961 0.011011052 2.5932326e-05 6.5663722e-05 0.026252078 0 -2213.3373 0.49519974 -2213.3373 1 -2213.3374 +2755 0.0094478649 0.00071017811 0.007949248 0.0072208251 0.0099284358 1.9599159e-05 5.0525498e-05 0.023523665 0 -2213.3373 0.50450553 -2213.3373 1 -2213.3374 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2755 0.0099284358 0.0007655499 0.007949248 0.0072208251 0.0099284358 1.9599159e-05 5.0525498e-05 0.023523665 0 -2213.3373 0.50450553 -2213.3373 1 -2213.3374 +2756 0.0099284358 0.0007655499 0.007949248 0.0072208251 0.0099284358 1.9599159e-05 5.0525498e-05 0.023523665 0 -2213.3373 0.50450553 -2213.3373 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2650 0.7044111 0.10602676 0.7044111 0.61324345 0.7044111 0 0.048931984 0.43829628 0 -2213.2185 0.5 -2213.2637 1 -2213.2674 +2670 0.43083817 0.044998408 0.43083817 0.38373014 0.43083817 0 0.045842358 0.41879603 0 -2213.2361 0.48527253 -2213.2739 1 -2213.2819 +2690 0.1918574 0.026715676 0.18814028 0.17064884 0.16709423 0.00022457547 0.0030264004 0.14090963 0 -2213.3295 0.15844483 -2213.3293 1 -2213.3323 +2710 0.13757805 0.01257004 0.13647478 0.095478564 0.1255464 0.00091111427 0.0026809173 0.13464561 0 -2213.3332 0.28931447 -2213.3322 1 -2213.3349 +2730 0.10904958 0.010530162 0.10904958 0.06930526 0.099659626 0.00035114185 0.0014035231 0.10490545 0 -2213.335 0.37473333 -2213.3346 1 -2213.336 +2750 0.10335876 0.0091877333 0.10335876 0.06427248 0.090361435 6.6636105e-05 0.00048814225 0.071503729 0 -2213.3364 0.51483112 -2213.3364 1 -2213.3369 +2770 0.029137662 0.0024693223 0.028250164 0.021523542 0.03019006 5.6522457e-05 0.00027981382 0.059075054 0 -2213.3368 0.53495105 -2213.3368 1 -2213.3371 +2788 0.0092253917 0.0007264708 0.0076480958 0.0059481311 0.0076480958 0 1.8744528e-05 0.019125531 0 -2213.3373 0.65865249 -2213.3373 1 -2213.3374 +Climbing replica = 1 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2788 0.0092253917 0.0007264708 0.0076480958 0.0059481311 0.0076480958 0 1.8744528e-05 0.019125531 0 -2213.3373 0.65865249 -2213.3373 1 -2213.3374 +2789 0.0092253917 0.0007264708 0.0076480958 0.0059481311 0.0076480958 0 1.8744528e-05 0.019125531 0 -2213.3373 0.65865249 -2213.3373 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2600 0.55831067 0.066111132 0.532617 0.55831067 0.532617 0 0.012871662 0.18469452 0 -2213.3 0.5 -2213.3177 1 -2213.3129 +2620 0.30464084 0.03009148 0.30464084 0.24209763 0.30464084 0 0.01286061 0.1605311 0 -2213.3097 0.47406884 -2213.3222 1 -2213.3226 +2640 0.23363983 0.020884958 0.18356898 0.23363983 0.18356898 0 0.0010199927 0.07479505 0 -2213.3321 0.47587416 -2213.3332 1 -2213.3331 +2660 0.11562319 0.014942705 0.11562319 0.081653217 0.11562319 0 0.00041261684 0.0335814 0 -2213.3356 0.34331016 -2213.3359 1 -2213.336 +2680 0.06136021 0.0053051729 0.043038338 0.06136021 0.043038338 0 0.00017706458 0.026853051 0 -2213.3363 0.40735242 -2213.3364 1 -2213.3365 +2700 0.10690553 0.0085212671 0.036366449 0.10690553 0.10690553 9.3953579e-05 0 0.013535765 0 -2213.3371 0.32698848 -2213.3371 1 -2213.337 +2720 0.014964738 0.001288961 0.013015613 0.014964738 0.013015613 0 1.84888e-05 0.0082436267 0 -2213.3373 0.39612176 -2213.3373 1 -2213.3373 +2730 0.0098558797 0.00093189346 0.0098558797 0.0097888307 0.0098558797 0 1.252486e-05 0.006697071 0 -2213.3373 0.36712951 -2213.3373 1 -2213.3373 +Climbing replica = 1 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2730 0.0098558797 0.00093189346 0.0098558797 0.0097888307 0.0098558797 0 1.252486e-05 0.006697071 0 -2213.3373 0.36712951 -2213.3373 1 -2213.3373 +2731 0.0098558797 0.00093189346 0.0098558797 0.0097888307 0.0098558797 0 1.252486e-05 0.006697071 0 -2213.3373 0.36712951 -2213.3373 1 -2213.3373 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2650 0.532617 0.066111132 0.532617 0.38269853 0.38269853 0.033357507 0 0.50954975 0 -2213.3 0.5 -2213.3077 1 -2213.2666 +2670 0.30547439 0.03125951 0.30547439 0.30162539 0.30162539 0.036831688 0 0.48853025 0 -2213.3096 0.50786291 -2213.3118 1 -2213.2728 +2690 0.18210902 0.025421875 0.18210902 0.17544592 0.18210902 0 0.0015087055 0.15863119 0 -2213.3309 0.73714699 -2213.3318 1 -2213.3324 +2710 0.11853544 0.011273015 0.11853544 0.07902445 0.098439454 0.0003467065 5.0060284e-05 0.13874119 0 -2213.3338 0.72030463 -2213.3334 1 -2213.3335 +2730 0.059007216 0.0047053145 0.032931375 0.059007216 0.059007216 0.00095927317 0 0.084484349 0 -2213.337 0.47678435 -2213.3367 1 -2213.336 +2750 0.046393942 0.0035374923 0.018703233 0.046393942 0.046393942 0.00017054867 0 0.035166694 0 -2213.3373 0.64747814 -2213.3372 1 -2213.3371 +2770 0.022345567 0.0020653596 0.012099883 0.018414761 0.021075217 7.8448677e-05 9.9709905e-06 0.028129675 0 -2213.3373 0.65643611 -2213.3373 1 -2213.3373 +2789 0.0082610091 0.00069372197 0.0042758243 0.008148316 0.008148316 3.4765421e-05 0 0.014820584 0 -2213.3374 0.38511919 -2213.3374 1 -2213.3373 +Climbing replica = 3 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2789 0.0082610091 0.00069372197 0.0042758243 0.008148316 0.008148316 3.4765421e-05 0 0.014820584 0 -2213.3374 0.38511919 -2213.3374 1 -2213.3373 +2790 0.0082610091 0.00069372197 0.0042758243 0.008148316 0.008148316 3.4765421e-05 0 0.014820584 0 -2213.3374 0.38511919 -2213.3374 1 -2213.3373 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2700 0.532617 0.066111132 0.532617 0.32864514 0.532617 0 0.0094161209 0.34998611 0 -2213.3 0.5 -2213.3206 1 -2213.3094 +2720 0.30542053 0.043166502 0.30542053 0.23719503 0.30542053 0 0.0045300413 0.33066003 0 -2213.3096 0.49617837 -2213.3242 1 -2213.3141 +2740 0.19976123 0.021098527 0.19976123 0.11939296 0.11939296 0.0002820156 0 0.16438539 0 -2213.3321 0.49027248 -2213.3344 1 -2213.3318 +2760 0.076402479 0.0092990954 0.076402479 0.0620955 0.0620955 0.00022500297 0 0.086433112 0 -2213.3361 0.49858216 -2213.3366 1 -2213.3358 +2780 0.035655587 0.0030382823 0.033121888 0.035655587 0.035655587 0.00023721053 0 0.072374344 0 -2213.3366 0.50893156 -2213.3369 1 -2213.3364 +2800 0.024735185 0.0022941711 0.024735185 0.021339974 0.024735185 0 1.635789e-06 0.021238773 0 -2213.3373 0.57353101 -2213.3373 1 -2213.3373 +2820 0.017841319 0.0013292924 0.017841319 0.016466939 0.016466939 1.0251231e-05 0 0.01595949 0 -2213.3373 0.54095253 -2213.3374 1 -2213.3373 +2822 0.0083022353 0.00066106114 0.0070981468 0.0083022353 0.0083022353 8.747139e-06 0 0.013846093 0 -2213.3374 0.5224943 -2213.3374 1 -2213.3374 +Climbing replica = 3 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2822 0.0083022353 0.00066106114 0.0070981468 0.0083022353 0.0083022353 8.747139e-06 0 0.013846093 0 -2213.3374 0.5224943 -2213.3374 1 -2213.3374 +2823 0.0083022353 0.00066106114 0.0070981468 0.0083022353 0.0083022353 8.747139e-06 0 0.013846093 0 -2213.3374 0.5224943 -2213.3374 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2650 0.55831067 0.050844866 0.55831067 0.39279205 0.39279205 0.028968578 0 0.26057464 0 -2213.3129 0.5 -2213.308 1 -2213.2839 +2670 0.27133572 0.02613603 0.24209928 0.27133572 0.27133572 0.033389154 0 0.2459745 0 -2213.3226 0.52757497 -2213.3112 1 -2213.2892 +2690 0.19332014 0.015854212 0.19332014 0.1811727 0.1728725 0.0052792431 0.0030313548 0.16175495 0 -2213.3342 0.65382432 -2213.3289 1 -2213.332 +2710 0.29667269 0.019771547 0.2120192 0.29667269 0.29667269 0.0014064152 0 0.068519551 0 -2213.3361 0.69941306 -2213.3351 1 -2213.3347 +2730 0.062560541 0.0044730017 0.038625874 0.054686706 0.059484615 0.0010424202 0.00016268984 0.061697028 0 -2213.337 0.666365 -2213.336 1 -2213.3361 +2750 0.1635149 0.0096625097 0.10412633 0.1635149 0.1635149 0.00028140074 0 0.03965721 0 -2213.3372 0.47803743 -2213.337 1 -2213.3369 +2770 0.01671742 0.0019161664 0.011343499 0.013166187 0.017459293 7.9973611e-05 1.7211941e-05 0.035019451 0 -2213.3374 0.45177487 -2213.3373 1 -2213.3373 +2783 0.0099006554 0.00078846197 0.0058139839 0.0099006554 0.0099006554 3.5802701e-05 0 0.023288867 0 -2213.3374 0.41091469 -2213.3374 1 -2213.3373 +Climbing replica = 3 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2783 0.0099006554 0.00078846197 0.0058139839 0.0099006554 0.0099006554 3.5802701e-05 0 0.023288867 0 -2213.3374 0.41091469 -2213.3374 1 -2213.3373 +2784 0.0099006554 0.00078846197 0.0058139839 0.0099006554 0.0099006554 3.5802701e-05 0 0.023288867 0 -2213.3374 0.41091469 -2213.3374 1 -2213.3373 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2700 1.0492355 0.121916 0.55831067 1.0492355 1.0492355 0.054282864 0 0.51651137 0 -2213.3129 0.5 -2213.3147 1 -2213.2586 +2720 0.44496561 0.059638628 0.23550007 0.44496561 0.44496561 0.04169416 0 0.4930321 0 -2213.3228 0.51151621 -2213.3219 1 -2213.2811 +2740 0.42968321 0.037715254 0.14310547 0.42968321 0.42968321 0.015138327 0 0.2835197 0 -2213.3331 0.64987768 -2213.33 1 -2213.318 +2760 0.1474811 0.021143028 0.065852948 0.1474811 0.1474811 0.0050312298 0 0.17442263 0 -2213.3359 0.61946981 -2213.3351 1 -2213.3309 +2780 0.11835068 0.013021671 0.045702126 0.11835068 0.11835068 0.0032213589 0 0.14236405 0 -2213.3364 0.62512023 -2213.3359 1 -2213.3332 +2800 0.20854005 0.01679517 0.061225939 0.20854005 0.20854005 0.0013072409 0 0.070866838 0 -2213.3371 0.60021179 -2213.3369 1 -2213.3358 +2820 0.022610659 0.0017765984 0.01207632 0.022610659 0.022610659 0.0002436528 0 0.041021495 0 -2213.3373 0.60505005 -2213.3373 1 -2213.3371 +2840 0.053170586 0.0038150375 0.025148646 0.053170586 0.053170586 4.6048013e-05 0 0.010642207 0 -2213.3374 0.59298013 -2213.3374 1 -2213.3373 +2850 0.0054345523 0.00052665117 0.0035010217 0.0054345523 0.0054345523 1.3516565e-05 0 0.0099542246 0 -2213.3374 0.61137474 -2213.3374 1 -2213.3374 +Climbing replica = 3 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2850 0.0054345523 0.00052665117 0.0035010217 0.0054345523 0.0054345523 1.3516565e-05 0 0.0099542246 0 -2213.3374 0.61137474 -2213.3374 1 -2213.3374 +2851 0.0054345523 0.00052665117 0.0035010217 0.0054345523 0.0054345523 1.3516565e-05 0 0.0099542246 0 -2213.3374 0.61137474 -2213.3374 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2750 0.55831067 0.051981429 0.55831067 0.42342126 0.42342126 0.022974583 0 0.42819215 0 -2213.3129 0.5 -2213.3215 1 -2213.2899 +2770 0.30746782 0.031057224 0.24340281 0.30746782 0.30746782 0.025260262 0 0.40811239 0 -2213.3225 0.50788517 -2213.3254 1 -2213.2973 +2790 0.24529202 0.019401588 0.24529202 0.20623613 0.20623613 0.0036667399 0 0.2087367 0 -2213.3331 0.60928205 -2213.3343 1 -2213.3294 +2810 0.077076336 0.0071972517 0.060979153 0.077076336 0.077076336 0.0023370224 0 0.1639902 0 -2213.3354 0.57648811 -2213.336 1 -2213.333 +2830 0.11149547 0.0084734565 0.11149547 0.083045718 0.083045718 0.00062147902 0 0.092063307 0 -2213.3366 0.55082877 -2213.3369 1 -2213.336 +2850 0.037848083 0.0026610725 0.02746143 0.037848083 0.037848083 0.00062461232 0 0.086400147 0 -2213.3368 0.55174667 -2213.337 1 -2213.3362 +2870 0.036280849 0.0025934642 0.036280849 0.024145082 0.024145082 5.2092295e-05 0 0.027653614 0 -2213.3373 0.5647786 -2213.3373 1 -2213.3373 +2890 0.012826364 0.0010098072 0.012826364 0.012369703 0.012369703 5.2063186e-05 0 0.025323969 0 -2213.3373 0.56297152 -2213.3374 1 -2213.3373 +2899 0.0076075157 0.00052281308 0.0057370905 0.0076075157 0.0076075157 2.5945589e-05 0 0.017740378 0 -2213.3374 0.55775013 -2213.3374 1 -2213.3373 +Climbing replica = 3 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2899 0.0076075157 0.00052281308 0.0057370905 0.0076075157 0.0076075157 2.5945589e-05 0 0.017740378 0 -2213.3374 0.55775013 -2213.3374 1 -2213.3373 +2900 0.0076075157 0.00052281308 0.0057370905 0.0076075157 0.0076075157 2.5945589e-05 0 0.017740378 0 -2213.3374 0.55775013 -2213.3374 1 -2213.3373 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2700 0.54291986 0.068994954 0.39279205 0.54291986 0.39279205 0 0.030718423 0.2459039 0 -2213.2839 0.5 -2213.3063 1 -2213.3146 +2720 0.27206003 0.026803274 0.27206003 0.20011133 0.27206003 0 0.032139019 0.23427331 0 -2213.2893 0.46719355 -2213.3092 1 -2213.3214 +2740 0.15880562 0.015793095 0.14685851 0.12023267 0.14666118 0.0020535556 0.005765845 0.14904378 0 -2213.3316 0.29265957 -2213.3295 1 -2213.3353 +2760 0.11260185 0.0091066619 0.084730375 0.050116183 0.097236222 0.0017464 0.0048458177 0.13329888 0 -2213.3328 0.28666967 -2213.3311 1 -2213.3359 +2780 0.06004577 0.0046546978 0.04637054 0.027143728 0.060957388 0.00010161113 0.00054553835 0.056704005 0 -2213.3367 0.50199065 -2213.3366 1 -2213.3372 +2800 0.027002727 0.0023839217 0.023074643 0.014404956 0.023074643 0 0.00013956821 0.035439466 0 -2213.3372 0.56649093 -2213.3372 1 -2213.3373 +2820 0.026834273 0.0017687418 0.023295632 0.013384299 0.023295632 0 8.7449946e-05 0.025738907 0 -2213.3373 0.57784205 -2213.3373 1 -2213.3373 +2828 0.0087732007 0.00093098551 0.0087732007 0.0055468366 0.0087732007 0 4.1461137e-05 0.015846615 0 -2213.3373 0.59682509 -2213.3374 1 -2213.3374 +Climbing replica = 1 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2828 0.0087732007 0.00093098551 0.0087732007 0.0055468366 0.0087732007 0 4.1461137e-05 0.015846615 0 -2213.3373 0.59682509 -2213.3374 1 -2213.3374 +2829 0.0087732007 0.00093098551 0.0087732007 0.0055468366 0.0087732007 0 4.1461137e-05 0.015846615 0 -2213.3373 0.59682509 -2213.3374 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2750 0.86019456 0.12113504 0.39279205 0.86019456 0.86019456 0.033643564 0 0.77625863 0 -2213.2839 0.5 -2213.3188 1 -2213.2503 +2770 0.42674051 0.085387494 0.27179056 0.42674051 0.42674051 0.018112571 0 0.74623235 0 -2213.2892 0.50285728 -2213.3242 1 -2213.2711 +2790 0.37055761 0.036249987 0.15518768 0.37055761 0.37055761 0.0028261389 0 0.16208042 0 -2213.3341 0.6247716 -2213.3355 1 -2213.3313 +2810 0.090660328 0.0097733315 0.090660328 0.084244196 0.090660328 0 4.9079006e-05 0.14589064 0 -2213.3351 0.62272335 -2213.3367 1 -2213.3352 +2830 0.042062561 0.0030308968 0.036703519 0.042062561 0.042062561 8.9664672e-05 0 0.10667177 0 -2213.3364 0.55016317 -2213.3372 1 -2213.3363 +2850 0.024304047 0.001623582 0.024304047 0.021857737 0.021857737 2.8950371e-05 0 0.063595902 0 -2213.337 0.48137042 -2213.3373 1 -2213.337 +2865 0.0096760057 0.00065451126 0.0096760057 0.0082068352 0.0082068352 2.7824526e-06 0 0.023817006 0 -2213.3373 0.53670377 -2213.3374 1 -2213.3373 +Climbing replica = 3 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2865 0.0096760057 0.00065451126 0.0096760057 0.0082068352 0.0082068352 2.7824526e-06 0 0.023817006 0 -2213.3373 0.53670377 -2213.3374 1 -2213.3373 +2866 0.0096760057 0.00065451126 0.0096760057 0.0082068352 0.0082068352 2.7824526e-06 0 0.023817006 0 -2213.3373 0.53670377 -2213.3374 1 -2213.3373 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2800 0.39279205 0.063675017 0.39279205 0.32996015 0.39279205 0 0.023761025 0.60457862 0 -2213.2839 0.5 -2213.3265 1 -2213.3077 +2820 0.27116102 0.047191402 0.27116102 0.24295912 0.27116102 0 0.023095886 0.58189134 0 -2213.2891 0.49624037 -2213.328 1 -2213.3122 +2840 0.22199767 0.015300691 0.22199767 0.11151913 0.22199767 0 0.0023586115 0.16948357 0 -2213.3325 0.35888994 -2213.3357 1 -2213.3349 +2860 0.06767999 0.0049430933 0.06767999 0.041181619 0.06767999 0 0.0014201372 0.1311147 0 -2213.335 0.39815613 -2213.3367 1 -2213.3364 +2880 0.059517817 0.003825495 0.059517817 0.029610301 0.059517817 0 0.00098625581 0.10699056 0 -2213.3358 0.41732675 -2213.337 1 -2213.3368 +2900 0.045106083 0.003132356 0.045106083 0.013279081 0.045106083 0 0.00012692026 0.034879837 0 -2213.3372 0.47966246 -2213.3374 1 -2213.3373 +2920 0.044062817 0.0029484654 0.044062817 0.010858569 0.044062817 0 8.081439e-05 0.025695283 0 -2213.3373 0.44897889 -2213.3374 1 -2213.3374 +2926 0.0090657262 0.00060472083 0.0090657262 0.0053929397 0.0090657262 0 4.0630946e-05 0.021644944 0 -2213.3373 0.43283635 -2213.3374 1 -2213.3374 +Climbing replica = 1 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2926 0.0090657262 0.00060472083 0.0090657262 0.0053929397 0.0090657262 0 4.0630946e-05 0.021644944 0 -2213.3373 0.43283635 -2213.3374 1 -2213.3374 +2927 0.0090657262 0.00060472083 0.0090657262 0.0053929397 0.0090657262 0 4.0630946e-05 0.021644944 0 -2213.3373 0.43283635 -2213.3374 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2750 0.54291986 0.068994954 0.54291986 0.45259133 0.54291986 0 0.010833933 0.18095027 0 -2213.3146 0.5 -2213.326 1 -2213.3254 +2770 0.19951981 0.02666248 0.19951981 0.16720036 0.19951981 0 0.010400832 0.16912736 0 -2213.3215 0.47980459 -2213.3293 1 -2213.3319 +2790 0.15702042 0.020727279 0.11575388 0.15702042 0.11311206 0.00044686481 0.0012206764 0.083875793 0 -2213.3351 0.21288095 -2213.3346 1 -2213.3358 +2810 0.071013404 0.0051237953 0.050837914 0.031515328 0.057121132 0.00048207587 0.0016592904 0.078694409 0 -2213.3358 0.23008826 -2213.3353 1 -2213.337 +2830 0.15420131 0.010645005 0.15420131 0.037313357 0.15420131 0 0.00039403581 0.050027284 0 -2213.3369 0.5408026 -2213.337 1 -2213.3373 +2850 0.034889331 0.0027415901 0.034889331 0.010870531 0.031200575 7.7469654e-05 0.0001661007 0.044341835 0 -2213.3373 0.55233231 -2213.3372 1 -2213.3374 +2870 0.015552399 0.0014959574 0.01453816 0.0050542888 0.01635983 2.7657608e-05 8.3661646e-05 0.033961854 0 -2213.3373 0.57489104 -2213.3373 1 -2213.3374 +2890 0.043398711 0.0023592634 0.043398711 0.0063040162 0.043398711 0 3.0255908e-05 0.0088457336 0 -2213.3374 0.63672301 -2213.3374 1 -2213.3374 +2893 0.0077912573 0.00052285958 0.0077912573 0.0021779037 0.0077912573 0 5.5151863e-06 0.0084597204 0 -2213.3374 0.64651352 -2213.3374 1 -2213.3374 +Climbing replica = 1 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2893 0.0077912573 0.00052285958 0.0077912573 0.0021779037 0.0077912573 0 5.5151863e-06 0.0084597204 0 -2213.3374 0.64651352 -2213.3374 1 -2213.3374 +2894 0.0077912573 0.00052285958 0.0077912573 0.0021779037 0.0077912573 0 5.5151863e-06 0.0084597204 0 -2213.3374 0.64651352 -2213.3374 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2800 0.54291986 0.097061864 0.54291986 0.49873928 0.49873928 0.023194786 0 0.57168454 0 -2213.3146 0.5 -2213.3309 1 -2213.2914 +2820 0.26281478 0.033693636 0.20001318 0.26281478 0.26281478 0.022369744 0 0.54948123 0 -2213.3214 0.5044534 -2213.3336 1 -2213.2991 +2840 0.11875839 0.022547688 0.11875839 0.11484475 0.11484475 0.0021533988 0 0.18467285 0 -2213.3352 0.6145749 -2213.3365 1 -2213.3331 +2860 0.069636492 0.0086555931 0.049909384 0.069636492 0.069636492 0.0018469568 0 0.16939983 0 -2213.3359 0.60127306 -2213.3368 1 -2213.334 +2880 0.039377581 0.0045151762 0.039377581 0.033137156 0.033137156 0.00019952336 0 0.057226108 0 -2213.3372 0.45869662 -2213.3374 1 -2213.337 +2900 0.056251066 0.0040475955 0.056251066 0.03507046 0.03507046 3.4179897e-05 0 0.031997713 0 -2213.3373 0.56677961 -2213.3374 1 -2213.3373 +2920 0.012329755 0.0012725956 0.011013039 0.012329755 0.012329755 5.1478952e-05 0 0.029454833 0 -2213.3373 0.56138567 -2213.3374 1 -2213.3373 +2930 0.0093761744 0.0006188303 0.0066180579 0.0093761744 0.0093761744 3.890195e-05 0 0.025704925 0 -2213.3374 0.55513164 -2213.3374 1 -2213.3373 +Climbing replica = 3 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2930 0.0093761744 0.0006188303 0.0066180579 0.0093761744 0.0093761744 3.890195e-05 0 0.025704925 0 -2213.3374 0.55513164 -2213.3374 1 -2213.3373 +2931 0.0093761744 0.0006188303 0.0066180579 0.0093761744 0.0093761744 3.890195e-05 0 0.025704925 0 -2213.3374 0.55513164 -2213.3374 1 -2213.3373 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2850 0.66625676 0.084679827 0.54291986 0.66625676 0.66625676 0.011394211 0 0.4850561 0 -2213.3146 0.5 -2213.3314 1 -2213.3032 +2870 0.2944459 0.033347979 0.20215109 0.2944459 0.2944459 0.0090469471 0 0.46444329 0 -2213.3215 0.50281166 -2213.3344 1 -2213.3125 +2890 0.28432366 0.022834799 0.16003387 0.28432366 0.28432366 0.0022757161 0 0.26932488 0 -2213.3318 0.52935134 -2213.3365 1 -2213.3295 +2910 0.11100412 0.011400149 0.089229039 0.11100412 0.11100412 0.00049895944 0 0.16717229 0 -2213.3352 0.51764436 -2213.3371 1 -2213.3347 +2930 0.090173935 0.0068540541 0.048510525 0.090173935 0.090173935 0.0002172017 0 0.095597212 0 -2213.3367 0.51325061 -2213.3373 1 -2213.3365 +2950 0.14907152 0.0091486803 0.056897691 0.14907152 0.14907152 0.0002998715 0 0.054093903 0 -2213.3371 0.51603936 -2213.3373 1 -2213.3368 +2970 0.016028263 0.0012551401 0.012674254 0.016028263 0.016028263 3.0969604e-05 0 0.042893531 0 -2213.3373 0.51474377 -2213.3374 1 -2213.3372 +2982 0.0059344752 0.00077609766 0.0059344752 0.0029240614 0.0059344752 0 1.6172503e-06 0.0018196234 0 -2213.3374 0.54382479 -2213.3374 1 -2213.3374 +Climbing replica = 1 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2982 0.0059344752 0.00077609766 0.0059344752 0.0029240614 0.0059344752 0 1.6172503e-06 0.0018196234 0 -2213.3374 0.54382479 -2213.3374 1 -2213.3374 +2983 0.0059344752 0.00077609766 0.0059344752 0.0029240614 0.0059344752 0 1.6172503e-06 0.0018196234 0 -2213.3374 0.54382479 -2213.3374 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2800 0.45259133 0.047002845 0.45259133 0.43415794 0.43415794 0.026197813 0 0.28860854 0 -2213.3254 0.5 -2213.3216 1 -2213.2993 +2820 0.23606983 0.022620199 0.16966765 0.23606983 0.23606983 0.02724723 0 0.2752327 0 -2213.3318 0.51960269 -2213.3243 1 -2213.3046 +2840 0.14819774 0.022103867 0.14819774 0.12408086 0.11914146 0.0030389751 0.00077955185 0.11977516 0 -2213.336 0.8064027 -2213.333 1 -2213.3337 +2860 0.096167505 0.0091372201 0.031661935 0.067022075 0.072866566 0.0030855288 0.00074623951 0.11213132 0 -2213.337 0.78155975 -2213.3339 1 -2213.3347 +2880 0.11241548 0.0092064929 0.030331404 0.11241548 0.087835559 0.0010406061 0.00019083627 0.080115445 0 -2213.3373 0.56237775 -2213.3362 1 -2213.3364 +2900 0.029955129 0.0024271116 0.0083362015 0.024622841 0.031728395 0.00052448491 7.9797034e-05 0.065955164 0 -2213.3373 0.52289846 -2213.3368 1 -2213.3369 +2920 0.027769467 0.0022056943 0.0070978123 0.027769467 0.027769467 0.00016084132 0 0.043699334 0 -2213.3374 0.45999036 -2213.3372 1 -2213.3372 +2940 0.016666007 0.0011899964 0.0041096402 0.016666007 0.016666007 5.8401495e-05 0 0.027039818 0 -2213.3374 0.42832029 -2213.3373 1 -2213.3373 +2941 0.0089356506 0.00071490592 0.0029319966 0.0089356506 0.0089356506 5.4871934e-05 0 0.026787275 0 -2213.3374 0.42791429 -2213.3373 1 -2213.3373 +Climbing replica = 3 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2941 0.0089356506 0.00071490592 0.0029319966 0.0089356506 0.0089356506 5.4871934e-05 0 0.026787275 0 -2213.3374 0.42791429 -2213.3373 1 -2213.3373 +2942 0.0089356506 0.00071490592 0.0029319966 0.0089356506 0.0089356506 5.4871934e-05 0 0.026787275 0 -2213.3374 0.42791429 -2213.3373 1 -2213.3373 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2850 0.45259133 0.040788906 0.45259133 0.26415627 0.26415627 0.027950855 0 0.4409098 0 -2213.3254 0.5 -2213.3282 1 -2213.2975 +2870 0.2227888 0.023679304 0.17287684 0.2227888 0.2227888 0.030825622 0 0.42425372 0 -2213.3317 0.50890947 -2213.3301 1 -2213.3009 +2890 0.35420698 0.034525718 0.35420698 0.19309558 0.35420698 0 0.0027250131 0.079048936 0 -2213.3335 0.66587673 -2213.3357 1 -2213.3362 +2910 0.063456396 0.00603093 0.063456396 0.033068609 0.040839613 6.4830127e-05 7.8551305e-05 0.048455008 0 -2213.3371 0.69934205 -2213.3371 1 -2213.3372 +2930 0.031594943 0.0026013419 0.031594943 0.016604646 0.020882307 6.0785817e-05 7.5598523e-06 0.033684235 0 -2213.3373 0.63690349 -2213.3373 1 -2213.3373 +2950 0.016539478 0.0013559387 0.016539478 0.0082184523 0.01128978 3.2167517e-05 9.3263079e-06 0.023427339 0 -2213.3374 0.50655199 -2213.3373 1 -2213.3374 +2953 0.0082488505 0.00078903717 0.0074043239 0.0065233863 0.0090664144 3.4394463e-05 8.2677589e-06 0.023041871 0 -2213.3374 0.50501009 -2213.3373 1 -2213.3374 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2953 0.0090664144 0.00069363418 0.0074043239 0.0065233863 0.0090664144 3.4394463e-05 8.2677589e-06 0.023041871 0 -2213.3374 0.50501009 -2213.3373 1 -2213.3374 +2954 0.0090664144 0.00069363418 0.0074043239 0.0065233863 0.0090664144 3.4394463e-05 8.2677589e-06 0.023041871 0 -2213.3374 0.50501009 -2213.3373 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2900 0.54581077 0.10934516 0.45259133 0.54581077 0.54581077 0.064900656 0 0.53401704 0 -2213.3254 0.5 -2213.3197 1 -2213.2605 +2920 0.38333667 0.079087225 0.17427535 0.38333667 0.38333667 0.058423741 0 0.51249739 0 -2213.3317 0.51315113 -2213.3234 1 -2213.2733 +2940 0.51286608 0.11077903 0.3821401 0.51286608 0.51286608 0.0045958867 0 0.13896111 0 -2213.333 0.57760078 -2213.3327 1 -2213.3284 +2960 0.061242417 0.009308726 0.049694201 0.05510628 0.058634248 0.0012475048 0.00098517907 0.12087532 0 -2213.3372 0.57814905 -2213.3359 1 -2213.3369 +2980 0.058721764 0.0055111793 0.058721764 0.03742855 0.044055369 2.8175568e-05 4.1240506e-05 0.024306204 0 -2213.3373 0.56853604 -2213.3373 1 -2213.3373 +3000 0.01279791 0.0012665156 0.01272664 0.0088538261 0.012498234 3.6077279e-05 3.0156327e-05 0.021583091 0 -2213.3374 0.56909427 -2213.3373 1 -2213.3374 +3003 0.0097190205 0.00093684076 0.0086365495 0.0056155863 0.0093697525 3.0699711e-05 2.5095824e-05 0.020029608 0 -2213.3374 0.5685196 -2213.3374 1 -2213.3374 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +3003 0.0093697525 0.00097446606 0.0086365495 0.0056155863 0.0093697525 3.0699711e-05 2.5095824e-05 0.020029608 0 -2213.3374 0.5685196 -2213.3374 1 -2213.3374 +3004 0.0093697525 0.00097446606 0.0086365495 0.0056155863 0.0093697525 3.0699711e-05 2.5095824e-05 0.020029608 0 -2213.3374 0.5685196 -2213.3374 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2850 1.1026577 0.24369743 0.43415794 0.81161644 1.1032032 0.5362841 0.53315046 1.7349439 0 -2213.2993 0.5 -2212.763 1 -2213.2961 +2870 0.37430503 0.07679293 0.23760868 0.34613704 0.37666273 0.51316652 0.51739375 1.7363694 0 -2213.3047 0.50191462 -2212.7915 1 -2213.3089 +2890 0.36185732 0.035518217 0.17125815 0.36185732 0.28875077 0.51100769 0.51168764 1.7419165 0 -2213.3267 0.50613537 -2212.8157 1 -2213.3274 +2910 0.19182242 0.019930377 0.088977982 0.19182242 0.16529985 0.51048157 0.51085588 1.7363076 0 -2213.3335 0.4950843 -2212.823 1 -2213.3339 +2930 0.11073483 0.008517365 0.058648885 0.11073483 0.086895347 0.51011171 0.51056179 1.739029 0 -2213.3351 0.49881991 -2212.825 1 -2213.3356 +2950 0.030808282 0.0028698741 0.030125301 0.026666351 0.030966324 0.51012156 0.51031225 1.7398443 0 -2213.3366 0.49971182 -2212.8265 1 -2213.3368 +2970 0.021899385 0.0015084415 0.010957447 0.021899385 0.017323876 0.51011197 0.51012797 1.7412881 0 -2213.3373 0.49971692 -2212.8272 1 -2213.3373 +2981 0.009721742 0.00082417582 0.0088680083 0.008073358 0.0098892303 0.51010714 0.51012332 1.7413882 0 -2213.3373 0.49980001 -2212.8272 1 -2213.3373 +Climbing replica = 2 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2981 0.0098892303 0.0009400532 0.0088680083 0.008073358 0.0098892303 0.51010714 0.51012332 1.7413882 0 -2213.3373 0.49980001 -2212.8272 1 -2213.3373 +2982 0.0098892303 0.0009400532 0.0088680083 0.008073358 0.0098892303 0.51010714 0.51012332 1.7413882 0 -2213.3373 0.49980001 -2212.8272 1 -2213.3373 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2900 0.43415794 0.047002845 0.43415794 0.3316321 0.43415794 0 0.0086876356 0.5202572 0 -2213.2993 0.5 -2213.3262 1 -2213.3079 +2920 0.23577589 0.030339011 0.23577589 0.22890537 0.23577589 0 0.0079598819 0.50071429 0 -2213.3045 0.49820136 -2213.3283 1 -2213.3125 +2940 0.15525974 0.014106951 0.15525974 0.090625407 0.15525974 0 0.00064768022 0.15087275 0 -2213.3341 0.42884682 -2213.3363 1 -2213.3348 +2960 0.21251119 0.017234787 0.21251119 0.066324902 0.21251119 0 0.00080128792 0.08485813 0 -2213.3358 0.49275947 -2213.337 1 -2213.3366 +2980 0.07142345 0.0051794383 0.07142345 0.026486232 0.07142345 0 0.00018358173 0.066334535 0 -2213.3368 0.48104494 -2213.3372 1 -2213.337 +3000 0.020443609 0.0014103547 0.020443609 0.016973874 0.020443609 0 7.9040443e-05 0.052707704 0 -2213.3371 0.47823515 -2213.3373 1 -2213.3371 +3020 0.018473719 0.0014129668 0.018473719 0.013310605 0.018473719 0 4.8778694e-05 0.041195153 0 -2213.3372 0.47649958 -2213.3373 1 -2213.3372 +3039 0.0085920936 0.00064382994 0.0085920936 0.0052101496 0.0085920936 0 7.0749943e-06 0.015947465 0 -2213.3374 0.48270785 -2213.3374 1 -2213.3374 +Climbing replica = 1 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +3039 0.0085920936 0.00064382994 0.0085920936 0.0052101496 0.0085920936 0 7.0749943e-06 0.015947465 0 -2213.3374 0.48270785 -2213.3374 1 -2213.3374 +3040 0.0085920936 0.00064382994 0.0085920936 0.0052101496 0.0085920936 0 7.0749943e-06 0.015947465 0 -2213.3374 0.48270785 -2213.3374 1 -2213.3374 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +2950 0.61279845 0.06190968 0.43415794 0.61279845 0.61279845 0.0013198843 0 0.54064434 0 -2213.2993 0.5 -2213.3243 1 -2213.2979 +2970 0.27221045 0.044709453 0.23709107 0.27221045 0.23709107 0 0.0025446537 0.51902326 0 -2213.3046 0.49993294 -2213.3275 1 -2213.3072 +2990 0.31852004 0.058486403 0.20152054 0.31852004 0.31852004 0.0025079263 0 0.12725092 0 -2213.3348 0.50470957 -2213.3356 1 -2213.3322 +3010 0.1046446 0.010023744 0.075290236 0.1046446 0.1046446 0.0005425299 0 0.11264811 0 -2213.3359 0.52649244 -2213.3367 1 -2213.3354 +3030 0.049833698 0.003889798 0.042122156 0.049833698 0.042122156 0 1.8425628e-05 0.089645287 0 -2213.3365 0.52578423 -2213.3371 1 -2213.3365 +3050 0.051663933 0.0038091955 0.038139154 0.051663933 0.051663933 2.1592049e-05 0 0.03700175 0 -2213.3372 0.46497434 -2213.3373 1 -2213.3372 +3070 0.014940248 0.0013091672 0.012142197 0.014940248 0.014940248 7.6500437e-06 0 0.025918464 0 -2213.3373 0.45698866 -2213.3374 1 -2213.3373 +3080 0.0087931355 0.00078259577 0.0080235697 0.0087931355 0.0080235697 0 1.0391122e-06 0.022582309 0 -2213.3373 0.47170253 -2213.3374 1 -2213.3373 +Climbing replica = 1 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +3080 0.0087931355 0.00078259577 0.0080235697 0.0087931355 0.0080235697 0 1.0391127e-06 0.022582309 0 -2213.3373 0.47170253 -2213.3374 1 -2213.3373 +3081 0.0087931355 0.00078259577 0.0080235697 0.0087931355 0.0080235697 0 1.0391127e-06 0.022582309 0 -2213.3373 0.47170253 -2213.3374 1 -2213.3373 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +3000 0.68551251 0.092846129 0.43415794 0.68551251 0.68551251 0.022222077 0 0.63010688 0 -2213.2993 0.5 -2213.3211 1 -2213.277 +3020 0.30371273 0.032998105 0.23757909 0.30371273 0.30371273 0.017049624 0 0.60575889 0 -2213.3046 0.50314932 -2213.3245 1 -2213.2876 +3040 0.35813845 0.081084032 0.20074956 0.35813845 0.35813845 0.0024858398 0 0.1464779 0 -2213.3347 0.65783142 -2213.3353 1 -2213.3322 +3060 0.11609462 0.0091983468 0.076795886 0.11609462 0.11609462 0.00090090761 0 0.13204254 0 -2213.3358 0.66432317 -2213.3365 1 -2213.3349 +3080 0.071897644 0.0055892148 0.047652565 0.071897644 0.071897644 0.00058933383 0 0.10813262 0 -2213.3364 0.60719507 -2213.3369 1 -2213.3359 +3100 0.037405795 0.0028330151 0.025760928 0.037405795 0.037405795 0.00020214096 0 0.06503619 0 -2213.3371 0.53105229 -2213.3373 1 -2213.3369 +3120 0.023667331 0.0018594533 0.017754669 0.023667331 0.023667331 0.00013226623 0 0.053224471 0 -2213.3372 0.53177274 -2213.3373 1 -2213.337 +3135 0.0099328418 0.00078896506 0.0074850564 0.0099328418 0.0099328418 2.319481e-05 0 0.022062011 0 -2213.3374 0.5354055 -2213.3374 1 -2213.3373 +Climbing replica = 3 +Step MaxReplicaForce MaxAtomForce GradV0 GradV1 GradVc EBF EBR RDT RD1 PE1 RD2 PE2 ... RDN PEN +3135 0.0099328418 0.00078896506 0.0074850564 0.0099328418 0.0099328418 2.319481e-05 0 0.022062011 0 -2213.3374 0.5354055 -2213.3374 1 -2213.3373 +3136 0.0099328418 0.00078896506 0.0074850564 0.0099328418 0.0099328418 2.319481e-05 0 0.022062011 0 -2213.3374 0.5354055 -2213.3374 1 -2213.3373