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lammps/examples/min/log.15Feb16.min.box.g++.4
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LAMMPS (15 Feb 2016)
# 2d Lennard-Jones melt and subsequent energy minimization,
# followed by box relaxation to a target stress state
#
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
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4 -> bins = 22 22 1
Memory usage per processor = 2.47676 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 3.3136053 -0.77935264 0 2.5301106 15.833296
600 3.3888915 -0.85213737 0 2.532518 15.162759
700 3.2123636 -0.67641846 0 2.5319297 16.31059
800 3.3016408 -0.76570603 0 2.5318077 15.639259
900 3.4621697 -0.92610292 0 2.5317391 14.773473
1000 3.3058424 -0.77076863 0 2.5309414 15.708171
Loop time of 0.0697336 on 4 procs for 1000 steps with 800 atoms
Performance: 6195003.241 tau/day, 14340.285 timesteps/s
100.0% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.033633 | 0.034047 | 0.03476 | 0.2 | 48.82
Neigh | 0.01311 | 0.01343 | 0.013635 | 0.2 | 19.26
Comm | 0.014188 | 0.014708 | 0.015157 | 0.4 | 21.09
Output | 0.00019526 | 0.00020427 | 0.00022554 | 0.1 | 0.29
Modify | 0.0031531 | 0.0032287 | 0.0034115 | 0.2 | 4.63
Other | | 0.004116 | | | 5.90
Nlocal: 200 ave 202 max 196 min
Histogram: 1 0 0 0 0 0 0 0 2 1
Nghost: 170.25 ave 174 max 167 min
Histogram: 1 0 1 0 0 1 0 0 0 1
Neighs: 1934.75 ave 1972 max 1873 min
Histogram: 1 0 0 0 0 0 1 0 1 1
Total # of neighbors = 7739
Ave neighs/atom = 9.67375
Neighbor list builds = 203
Dangerous builds = 0
# perform the box relaxation by progressively
# adding more degrees of freedom, for smoother
# convergence
neigh_modify delay 0 every 1 check yes
velocity all create 0.0 1
thermo 50
# atoms only
minimize 1.0e-6 0.001 1000 10000
Memory usage per processor = 3.60176 Mbytes
Step Temp E_pair E_mol TotEng Press
1000 0 -0.77076863 0 -0.77076863 12.920868
1050 0 -2.8318266 0 -2.8318266 -1.1892931
1100 0 -2.8658339 0 -2.8658339 -1.0859975
1150 0 -2.8788056 0 -2.8788056 -1.1017533
1200 0 -2.8831122 0 -2.8831122 -1.1004001
1250 0 -2.8877971 0 -2.8877971 -1.0596414
1300 0 -2.8887969 0 -2.8887969 -1.0448381
Loop time of 0.0555401 on 4 procs for 300 steps with 800 atoms
99.5% CPU use with 4 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-0.770768629298 -2.88879411525 -2.88879694984
Force two-norm initial, final = 1950.95 0.825241
Force max component initial, final = 374.098 0.224821
Final line search alpha, max atom move = 0.410301 0.0922441
Iterations, force evaluations = 300 595
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.032524 | 0.033133 | 0.033955 | 0.3 | 59.66
Neigh | 0.0036891 | 0.0038166 | 0.0038748 | 0.1 | 6.87
Comm | 0.0073385 | 0.0081375 | 0.0089004 | 0.6 | 14.65
Output | 8.5831e-05 | 9.042e-05 | 0.0001018 | 0.1 | 0.16
Modify | 0.00034714 | 0.0003776 | 0.00040054 | 0.1 | 0.68
Other | | 0.009985 | | | 17.98
Nlocal: 200 ave 202 max 196 min
Histogram: 1 0 0 0 0 0 1 0 0 2
Nghost: 172.5 ave 175 max 169 min
Histogram: 1 0 0 1 0 0 0 0 0 2
Neighs: 1757 ave 1793 max 1721 min
Histogram: 1 0 1 0 0 0 0 1 0 1
Total # of neighbors = 7028
Ave neighs/atom = 8.785
Neighbor list builds = 59
Dangerous builds = 0
# isotropic volume relaxation to hydrostatic target
fix 3 all box/relax iso 1.5 vmax 1.0e-3
variable emin equal pe+f_3/atoms
thermo_style custom step temp pe pxx pyy pxy f_3 v_emin
# anisotropic volume relaxation to hydrostatic target
minimize 0.0 10.0e0 10000 100000
Memory usage per processor = 3.60176 Mbytes
Step Temp PotEng Pxx Pyy Pxy 3 emin
1300 0 -2.8887969 -0.93904343 -1.1506328 -0.0037265764 0 -2.8887969
1350 0 -2.889313 1.555657 1.4414453 -0.025585726 -0.10933729 -2.9986503
1400 0 -2.8958621 1.5320803 1.476774 0.0041557664 -0.1208966 -3.0167587
1403 0 -2.8962558 1.5290172 1.4743135 0.00471395 -0.12088872 -3.0171446
Loop time of 0.0181124 on 4 procs for 103 steps with 800 atoms
93.8% CPU use with 4 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2.88879694984 -3.01714081772 -3.01714455432
Force two-norm initial, final = 4823.19 9.6427
Force max component initial, final = 4823.19 3.04698
Final line search alpha, max atom move = 2.87851e-05 8.77075e-05
Iterations, force evaluations = 103 161
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0093105 | 0.0095073 | 0.009722 | 0.1 | 52.49
Neigh | 0.0010061 | 0.00104 | 0.0010571 | 0.1 | 5.74
Comm | 0.0019989 | 0.0022128 | 0.0024509 | 0.3 | 12.22
Output | 7.2956e-05 | 7.4506e-05 | 7.9155e-05 | 0.0 | 0.41
Modify | 8.9645e-05 | 0.00010043 | 0.00010562 | 0.1 | 0.55
Other | | 0.005177 | | | 28.58
Nlocal: 200 ave 202 max 198 min
Histogram: 1 0 0 0 0 2 0 0 0 1
Nghost: 178.25 ave 181 max 175 min
Histogram: 1 0 0 1 0 0 0 0 1 1
Neighs: 1854.75 ave 1878 max 1822 min
Histogram: 1 0 0 0 0 1 0 0 1 1
Total # of neighbors = 7419
Ave neighs/atom = 9.27375
Neighbor list builds = 16
Dangerous builds = 0
fix 3 all box/relax aniso 1.5 vmax 1.0e-3
minimize 0.0 10.0 10000 100000
Memory usage per processor = 3.60176 Mbytes
Step Temp PotEng Pxx Pyy Pxy 3 emin
1403 0 -2.8962558 1.5290172 1.4743135 0.00471395 0 -2.8962558
1404 0 -2.8963678 1.49615 1.499767 0.0037848845 9.6365079e-05 -2.8962714
Loop time of 0.000356197 on 4 procs for 1 steps with 800 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2.8962558314 -2.8962558314 -2.89627142801
Force two-norm initial, final = 35.4271 9.77898
Force max component initial, final = 25.6271 3.39863
Final line search alpha, max atom move = 3.90213e-05 0.000132619
Iterations, force evaluations = 1 2
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.00017381 | 0.0001772 | 0.00018167 | 0.0 | 49.75
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 3.314e-05 | 3.7372e-05 | 4.0054e-05 | 0.0 | 10.49
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 2.1458e-06 | 2.6226e-06 | 3.0994e-06 | 0.0 | 0.74
Other | | 0.000139 | | | 39.02
Nlocal: 200 ave 202 max 197 min
Histogram: 1 0 0 0 0 0 1 0 1 1
Nghost: 178.25 ave 180 max 176 min
Histogram: 1 0 1 0 0 0 0 0 0 2
Neighs: 1847 ave 1872 max 1822 min
Histogram: 1 1 0 0 0 0 0 0 1 1
Total # of neighbors = 7388
Ave neighs/atom = 9.235
Neighbor list builds = 0
Dangerous builds = 0
# anisotropic volume relaxation to non-hydrostatic target
fix 3 all box/relax x 1.0 y 2.0 vmax 1.0e-3
minimize 0.0 10.0 10000 100000
Memory usage per processor = 3.60176 Mbytes
Step Temp PotEng Pxx Pyy Pxy 3 emin
1404 0 -2.8963678 1.49615 1.499767 0.0037848845 -7.1054274e-17 -2.8963678
1450 0 -2.8925305 0.94584654 2.0945709 -0.029336194 -0.016086454 -2.9086169
1500 0 -2.8975934 1.0123866 2.009477 -0.036498498 -0.01841842 -2.9160118
1550 0 -2.903576 1.0046986 1.9380791 -0.037683327 -0.020970768 -2.9245468
1592 0 -2.9061298 0.98518925 1.9835783 -0.048932212 -0.024234721 -2.9303646
Loop time of 0.0329762 on 4 procs for 188 steps with 800 atoms
100.1% CPU use with 4 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2.89636779309 -2.93027409874 -2.93036456323
Force two-norm initial, final = 622.345 9.97488
Force max component initial, final = 441.816 3.5534
Final line search alpha, max atom move = 4.49831e-05 0.000159843
Iterations, force evaluations = 188 295
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.017398 | 0.017577 | 0.017932 | 0.2 | 53.30
Neigh | 0.00051427 | 0.00052792 | 0.00054002 | 0.0 | 1.60
Comm | 0.0033214 | 0.0037473 | 0.0040131 | 0.4 | 11.36
Output | 0.00013399 | 0.00013644 | 0.00014377 | 0.0 | 0.41
Modify | 0.00018668 | 0.00020236 | 0.00021911 | 0.1 | 0.61
Other | | 0.01079 | | | 32.71
Nlocal: 200 ave 202 max 196 min
Histogram: 1 0 0 0 0 0 0 0 2 1
Nghost: 179.5 ave 183 max 176 min
Histogram: 1 0 1 0 0 0 0 1 0 1
Neighs: 1862.5 ave 1893 max 1821 min
Histogram: 1 0 0 0 0 0 2 0 0 1
Total # of neighbors = 7450
Ave neighs/atom = 9.3125
Neighbor list builds = 8
Dangerous builds = 0
minimize 0.0 1.0 10000 100000
Memory usage per processor = 3.60176 Mbytes
Step Temp PotEng Pxx Pyy Pxy 3 emin
1592 0 -2.9061298 0.98518925 1.9835783 -0.048932212 3.5527137e-17 -2.9061298
1600 0 -2.9046586 1.0529014 2.0593731 -0.050860896 -0.0020973121 -2.9067559
1650 0 -2.9077781 0.98217454 2.0557227 -0.053762924 -0.0037318755 -2.91151
1700 0 -2.911189 0.94319026 2.0024059 -0.048920328 -0.0038748811 -2.9150639
1750 0 -2.9164651 0.94353792 1.9550633 -0.029155121 -0.0061062511 -2.9225713
1800 0 -2.9184486 0.98650677 2.0009524 -0.0078670444 -0.0093780731 -2.9278267
1850 0 -2.9212867 1.0498564 1.9603902 0.010111603 -0.010488406 -2.9317751
1900 0 -2.9213403 0.99740355 2.0425934 0.026161958 -0.014050539 -2.9353909
1950 0 -2.9266889 0.99152482 1.9933997 0.03409256 -0.015614063 -2.942303
2000 0 -2.9285908 1.0350107 2.0275013 0.033065933 -0.019303075 -2.9478939
2050 0 -2.9304105 0.96637822 1.9834345 0.026336793 -0.020013699 -2.9504242
2100 0 -2.9330357 0.97845141 1.9025015 0.021574938 -0.019779787 -2.9528155
2150 0 -2.9331851 0.99675158 2.0074323 -0.0065532256 -0.02481578 -2.9580009
2200 0 -2.9368641 0.98438888 1.9246359 -0.019231932 -0.025247992 -2.962112
2250 0 -2.939513 1.0279353 1.9269466 -0.023572931 -0.027689455 -2.9672025
2300 0 -2.942156 0.94637839 2.0082098 -0.021822127 -0.031345014 -2.973501
2350 0 -2.948735 0.93651267 1.9760466 -0.022735061 -0.032992594 -2.9817275
2400 0 -2.9511278 0.99314345 1.9385123 -0.016972758 -0.032842878 -2.9839707
2450 0 -2.9533012 0.97729639 2.0154201 -0.015641052 -0.035591247 -2.9888925
2500 0 -2.954422 1.0349465 2.0120139 -0.019420841 -0.036210665 -2.9906327
2550 0 -2.9575726 0.99530485 1.9284884 -0.016807344 -0.034822839 -2.9923955
2600 0 -2.9573298 0.97329576 2.0164988 -0.01795058 -0.036637536 -2.9939673
2650 0 -2.9593898 1.0203573 1.9464484 -0.020216394 -0.035748408 -2.9951382
2700 0 -2.960177 0.96566571 2.0425296 0.0035371639 -0.037754691 -2.9979317
2750 0 -2.9629231 1.0117643 1.9542228 0.02632338 -0.036929577 -2.9998526
2800 0 -2.9657029 0.92990254 1.937087 0.017338918 -0.037267648 -3.0029706
2850 0 -2.9658958 0.91635927 1.9894507 0.019284324 -0.038677428 -3.0045732
2900 0 -2.965953 0.9735388 2.0220848 0.02052448 -0.040410779 -3.0063638
2950 0 -2.9674506 1.0026034 1.9615451 0.018621661 -0.040233908 -3.0076845
3000 0 -2.9681703 0.95627387 1.9536224 0.012057729 -0.041412351 -3.0095827
3050 0 -2.9686102 0.94751435 1.9576194 0.0092272739 -0.042069932 -3.0106801
3100 0 -2.9688024 0.94009207 1.9632077 0.00083680762 -0.04264597 -3.0114483
3150 0 -2.9689839 0.94565802 1.967564 -0.00031007068 -0.0432371 -3.012221
3200 0 -2.9694532 0.95670917 1.9517533 0.004846097 -0.043402976 -3.0128562
3250 0 -2.9691757 0.98229076 1.944547 0.0041700186 -0.044427988 -3.0136037
3300 0 -2.9688471 1.0032058 1.9262141 -0.026504883 -0.046396712 -3.0152438
3350 0 -2.9696022 0.95533401 2.0105577 -0.025342982 -0.049074731 -3.0186769
3400 0 -2.9731784 0.98985638 1.94557 -0.02748758 -0.050096034 -3.0232744
3450 0 -2.974309 1.0513691 1.9998728 -0.020391151 -0.053374636 -3.0276836
3500 0 -2.9765721 0.92595096 1.9633667 -0.020063084 -0.052822995 -3.0293951
3550 0 -2.9777457 0.93450229 1.9995925 -0.013662027 -0.055309483 -3.0330551
3600 0 -2.9806963 0.97640261 1.9283298 -0.0027545827 -0.05512979 -3.0358261
3650 0 -2.9807118 0.93736872 1.9944251 0.0082873538 -0.056469091 -3.0371809
3700 0 -2.9831586 1.0685131 2.0595128 0.06305966 -0.059015668 -3.0421743
3750 0 -2.9875796 0.91547454 2.0024827 0.065982869 -0.058535211 -3.0461148
3800 0 -2.9898449 0.93958431 1.9413764 0.05523992 -0.058407873 -3.0482528
3850 0 -2.9903134 0.93830475 1.9849576 0.045612541 -0.059283499 -3.0495969
3900 0 -2.9909848 0.9648608 1.994041 0.029853801 -0.059730698 -3.0507155
3950 0 -2.9920567 1.0174164 1.9831331 0.02751284 -0.060321142 -3.0523778
4000 0 -2.9931559 1.054449 2.0273684 0.025820071 -0.061814098 -3.05497
4050 0 -2.9967814 1.0336441 1.9607185 0.0080753355 -0.061169081 -3.0579505
4100 0 -2.996981 0.97811615 1.9997583 -0.0019083765 -0.062392266 -3.0593732
4150 0 -2.9983301 0.991139 1.9758294 -0.016110953 -0.062441222 -3.0607713
4200 0 -2.9995915 1.0106869 1.94477 -0.031095458 -0.062510217 -3.0621017
4250 0 -3.0001063 1.0128218 1.9591959 -0.040593262 -0.063330573 -3.0634368
4300 0 -3.0004474 1.0307974 2.0014391 -0.02845165 -0.064737002 -3.0651844
4350 0 -3.0023551 0.94191501 1.9833078 -0.025720298 -0.064657395 -3.0670125
4400 0 -3.0034901 0.92627522 1.9930372 -0.029253399 -0.065165877 -3.068656
4450 0 -3.0043084 0.94822317 1.9935963 -0.031195651 -0.065572365 -3.0698807
4500 0 -3.0046609 0.96345675 2.0190707 -0.039549039 -0.066952817 -3.0716137
4550 0 -3.0065584 1.0311919 1.9866639 -0.038624939 -0.067227259 -3.0737856
4600 0 -3.0087629 0.92310969 1.9583359 -0.035110538 -0.066754503 -3.0755174
4650 0 -3.0091217 1.0423151 1.9721517 -0.034927703 -0.068388691 -3.0775104
4700 0 -3.0114997 0.99672323 1.9830988 -0.048241072 -0.070376893 -3.0818766
4750 0 -3.0157144 0.93005562 1.9478873 -0.041212478 -0.070661825 -3.0863762
4800 0 -3.0170643 0.94982686 1.9707107 -0.016217397 -0.071816245 -3.0888806
4850 0 -3.0187449 0.96472623 1.9601211 -0.015502505 -0.072690566 -3.0914355
4900 0 -3.0187912 0.96300066 1.9632806 -0.013507355 -0.073036437 -3.0918277
4950 0 -3.0186022 0.95642396 1.9621686 0.00054760573 -0.073428768 -3.0920309
5000 0 -3.0183836 0.9494408 1.9520187 0.015769055 -0.074225535 -3.0926091
5050 0 -3.0182793 0.94895214 1.9567982 0.013131143 -0.074585191 -3.0928645
5100 0 -3.0181701 0.94187261 1.9560213 0.0077456348 -0.074917521 -3.0930876
5150 0 -3.0177645 0.93541836 1.96018 -0.0071875906 -0.075709553 -3.0934741
5200 0 -3.0178922 0.92272827 1.9365084 0.00055102294 -0.076432947 -3.0943251
5250 0 -3.0196541 0.99625947 1.9913119 -0.031679622 -0.078732819 -3.0983869
5300 0 -3.0244724 0.93077516 1.9153792 -0.028418358 -0.077643158 -3.1021155
5350 0 -3.025691 0.95290818 1.9263259 0.0018721029 -0.078001949 -3.103693
5400 0 -3.0256873 0.95659054 1.9606014 -0.010278289 -0.079028106 -3.1047154
5450 0 -3.0254641 0.9498986 1.9647294 -0.014184683 -0.07984313 -3.1053072
5500 0 -3.0246542 0.95996989 1.9814976 -0.018179831 -0.080970098 -3.1056243
5550 0 -3.0239232 0.98579742 1.9735322 -0.025560182 -0.082383595 -3.1063068
5600 0 -3.0237848 0.9479909 2.0195426 0.0030195864 -0.084189849 -3.1079746
5650 0 -3.0268106 0.94766402 1.964692 0.010752186 -0.083892975 -3.1107036
5700 0 -3.0278767 0.97021681 1.9671324 0.027681234 -0.084443887 -3.1123206
5750 0 -3.0303934 0.96494193 1.9497379 0.039647978 -0.084344583 -3.114738
5800 0 -3.0306454 0.9752013 1.9521019 0.05693752 -0.084567064 -3.1152124
5850 0 -3.0310671 0.95652383 1.9572113 0.068831395 -0.084556099 -3.1156232
5900 0 -3.0313081 0.95538786 1.9578087 0.07883359 -0.084550262 -3.1158584
5950 0 -3.0314843 0.95333099 1.9487315 0.085926517 -0.084409813 -3.1158941
6000 0 -3.0314748 0.9544137 1.9511524 0.10185896 -0.084510085 -3.1159848
6050 0 -3.0313105 0.9590106 1.959899 0.10814531 -0.084790331 -3.1161008
6100 0 -3.0313244 0.9580272 1.9605104 0.10879691 -0.08493735 -3.1162617
6130 0 -3.0313384 0.95532497 1.9595324 0.10924759 -0.084945274 -3.1162837
Loop time of 0.917613 on 4 procs for 4538 steps with 800 atoms
99.6% CPU use with 4 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-2.90612984251 -3.11628366855 -3.11628369961
Force two-norm initial, final = 21.7981 0.937604
Force max component initial, final = 14.4511 0.431389
Final line search alpha, max atom move = 0.000547499 0.000236185
Iterations, force evaluations = 4538 8462
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.49716 | 0.5033 | 0.51238 | 0.9 | 54.85
Neigh | 0.0065906 | 0.0068512 | 0.0069604 | 0.2 | 0.75
Comm | 0.094408 | 0.10467 | 0.11346 | 2.5 | 11.41
Output | 0.0040958 | 0.0041735 | 0.0043962 | 0.2 | 0.45
Modify | 0.0052106 | 0.0053825 | 0.0055635 | 0.2 | 0.59
Other | | 0.2932 | | | 31.96
Nlocal: 200 ave 203 max 197 min
Histogram: 1 0 0 1 0 0 1 0 0 1
Nghost: 181.5 ave 183 max 181 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Neighs: 1814.25 ave 1838 max 1768 min
Histogram: 1 0 0 0 0 0 0 1 0 2
Total # of neighbors = 7257
Ave neighs/atom = 9.07125
Neighbor list builds = 104
Dangerous builds = 0
minimize 0.0 1.0e-2 10000 100000
Memory usage per processor = 3.60176 Mbytes
Step Temp PotEng Pxx Pyy Pxy 3 emin
6130 0 -3.0313384 0.95532497 1.9595324 0.10924759 -3.5527137e-17 -3.0313384
6150 0 -3.0304428 0.9947235 1.9969091 0.10935746 -0.00091797415 -3.0313608
6200 0 -3.0303022 1.0001878 2.000297 0.10984247 -0.0010859161 -3.0313882
6250 0 -3.0303474 0.99938469 1.9997606 0.10892851 -0.0010447278 -3.0313921
6300 0 -3.030364 0.99909678 1.9994518 0.10814831 -0.0010293495 -3.0313933
6350 0 -3.0303717 0.99985291 1.9992837 0.1079772 -0.0010221246 -3.0313938
6400 0 -3.0303643 0.99996396 1.9996376 0.10768185 -0.0010298963 -3.0313942
6450 0 -3.0303548 1.0000119 1.9998057 0.10740047 -0.0010396613 -3.0313944
6500 0 -3.0303565 0.99994354 1.9997054 0.10745687 -0.0010380365 -3.0313945
6550 0 -3.0303597 0.99997619 1.99973 0.10757709 -0.0010348341 -3.0313946
6600 0 -3.0303627 0.99989601 1.9997112 0.10753202 -0.0010319717 -3.0313947
6650 0 -3.0303601 0.99996966 1.9998692 0.10746847 -0.0010345994 -3.0313947
6700 0 -3.0303593 0.9999198 1.9999738 0.10750063 -0.001035439 -3.0313948
6750 0 -3.030358 0.99984873 1.9999385 0.10758609 -0.0010368344 -3.0313948
6800 0 -3.0303557 0.99989034 1.999929 0.10766313 -0.0010390742 -3.0313948
6850 0 -3.0303539 0.99997112 1.9999636 0.10767624 -0.0010409153 -3.0313948
6900 0 -3.0303556 0.99996801 1.9998614 0.10770653 -0.0010392495 -3.0313948
6950 0 -3.0303537 0.99999067 1.999933 0.10772838 -0.0010411386 -3.0313949
7000 0 -3.0303521 0.99997861 1.9999979 0.1077447 -0.001042745 -3.0313949
7050 0 -3.0303524 0.99996541 1.9999799 0.1077349 -0.0010424959 -3.0313949
7100 0 -3.0303525 0.99999438 1.9999815 0.10775527 -0.0010423842 -3.0313949
7150 0 -3.0303535 0.99998124 1.9999354 0.10775281 -0.0010413311 -3.0313949
7200 0 -3.0303532 0.99999763 1.9999874 0.10772418 -0.001041638 -3.0313949
7250 0 -3.0303539 0.99996105 1.9999842 0.10772361 -0.001041024 -3.0313949
7300 0 -3.0303535 0.99998962 1.9999966 0.10770842 -0.001041396 -3.0313949
7350 0 -3.0303535 1.0000095 1.9999958 0.10769735 -0.0010413981 -3.0313949
7400 0 -3.0303541 1.0000005 1.9999858 0.1076965 -0.0010408177 -3.0313949
7450 0 -3.030354 1.000003 1.9999931 0.10769929 -0.0010409352 -3.0313949
7500 0 -3.0303537 1.0000034 1.9999885 0.10769864 -0.0010411458 -3.0313949
7550 0 -3.0303533 1.0000018 1.9999949 0.10769873 -0.0010415749 -3.0313949
7600 0 -3.0303529 1.0000017 2.0000034 0.10770161 -0.0010419517 -3.0313949
7607 0 -3.0303527 1.0000104 2.0000131 0.10770259 -0.0010421819 -3.0313949
Loop time of 0.320295 on 4 procs for 1477 steps with 800 atoms
99.5% CPU use with 4 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-3.03133842556 -3.03139488756 -3.03139488756
Force two-norm initial, final = 51.7975 0.00951208
Force max component initial, final = 38.3845 0.00429369
Final line search alpha, max atom move = 0.165786 0.000711832
Iterations, force evaluations = 1477 2954
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.16982 | 0.17493 | 0.18263 | 1.2 | 54.61
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.032802 | 0.041339 | 0.047369 | 2.7 | 12.91
Output | 0.0013659 | 0.0013915 | 0.0014555 | 0.1 | 0.43
Modify | 0.0018022 | 0.0019018 | 0.0019994 | 0.2 | 0.59
Other | | 0.1007 | | | 31.45
Nlocal: 200 ave 203 max 197 min
Histogram: 1 0 0 1 0 0 1 0 0 1
Nghost: 181.5 ave 183 max 181 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Neighs: 1815.5 ave 1838 max 1771 min
Histogram: 1 0 0 0 0 0 0 1 0 2
Total # of neighbors = 7262
Ave neighs/atom = 9.0775
Neighbor list builds = 0
Dangerous builds = 0
# Final refinement uses nreset to eliminate stress offset
fix 3 all box/relax x 1.0 y 2.0 vmax 1.0e-3 nreset 100
minimize 0.0 1.0e-4 10000 100000
Memory usage per processor = 3.60176 Mbytes
Step Temp PotEng Pxx Pyy Pxy 3 emin
7607 0 -3.0303527 1.0000104 2.0000131 0.10770259 3.5527137e-17 -3.0303527
7650 0 -3.030353 0.9999904 2.0000076 0.10770145 2.9878713e-07 -3.0303527
7700 0 -3.0303532 1.0000001 1.9999991 0.10770283 4.6315231e-07 -3.0303527
7750 0 -3.0303531 1.0000061 2.0000052 0.10770517 2.2696958e-08 -3.0303531
7800 0 -3.0303533 0.99999944 1.999999 0.10770496 1.5707701e-07 -3.0303531
7850 0 -3.0303533 0.99999877 1.9999985 0.10770396 4.6999275e-08 -3.0303532
7900 0 -3.0303533 0.99999936 2 0.10770371 6.8328929e-09 -3.0303532
7950 0 -3.0303532 0.99999993 2.0000004 0.10770354 -1.6637037e-08 -3.0303533
8000 0 -3.0303532 1.0000004 2.0000006 0.10770361 -2.6542248e-08 -3.0303533
8050 0 -3.0303532 1.0000003 2.0000002 0.1077037 1.7569483e-10 -3.0303532
8100 0 -3.0303532 1.0000002 2.0000001 0.10770386 3.0847712e-09 -3.0303532
8150 0 -3.0303532 1.0000003 2.0000002 0.10770398 -1.4421314e-09 -3.0303532
8200 0 -3.0303532 1.0000001 2.0000001 0.10770407 7.0744514e-10 -3.0303532
8201 0 -3.0303532 0.99999993 2 0.10770406 3.9670625e-09 -3.0303532
Loop time of 0.129254 on 4 procs for 594 steps with 800 atoms
99.8% CPU use with 4 MPI tasks x no OpenMP threads
Minimization stats:
Stopping criterion = force tolerance
Energy initial, next-to-last, final =
-3.03035270564 -3.0303532347 -3.0303532347
Force two-norm initial, final = 0.0165847 8.42164e-05
Force max component initial, final = 0.0112809 5.39223e-05
Final line search alpha, max atom move = 1 5.39223e-05
Iterations, force evaluations = 594 1188
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.068712 | 0.07072 | 0.073833 | 0.7 | 54.71
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.01326 | 0.016652 | 0.019008 | 1.7 | 12.88
Output | 0.00053024 | 0.00053924 | 0.00056386 | 0.1 | 0.42
Modify | 0.00071311 | 0.00077671 | 0.00081825 | 0.2 | 0.60
Other | | 0.04057 | | | 31.39
Nlocal: 200 ave 203 max 197 min
Histogram: 1 0 0 1 0 0 1 0 0 1
Nghost: 181.5 ave 183 max 181 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Neighs: 1816.25 ave 1841 max 1772 min
Histogram: 1 0 0 0 0 0 1 0 1 1
Total # of neighbors = 7265
Ave neighs/atom = 9.08125
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:01
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