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lammps/examples/indent/log.indent.min.22Jun07.liberty.4
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LAMMPS (22 June 2007)
# 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 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_modify 1 scale no
minimize 1.0e-6 1000 1000
Memory usage per processor = 1.90392 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 0 -3.1727576 0 -3.1727576 -1.8810645 251.71282
10 0 -3.1820434 0 -3.1820434 -1.3321628 249.7446
20 0 -3.1892762 0 -3.1892762 -1.030012 247.85333
30 0 -3.1906231 0 -3.1906231 -0.90653473 247.85333
38 0 -3.1909329 0 -3.1909329 -0.81496712 247.85333
Loop time of 0.05091 on 4 procs for 38 steps with 420 atoms
Minimization stats:
E initial, next-to-last, final = -3.17276 -3.19093 -3.19093
Gradient 2-norm init/final= 6.74302 0.251767
Gradient inf-norm init/final= 1.46877 0.0232337
Iterations = 38
Force evaluations = 148
Pair time (%) = 0.00834811 (16.3978)
Neigh time (%) = 0.00015372 (0.301945)
Comm time (%) = 0.0218924 (43.0021)
Outpt time (%) = 0.00391895 (7.69779)
Other time (%) = 0.0165969 (32.6004)
Nlocal: 105 ave 110 max 100 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost: 84 ave 89 max 79 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs: 895 ave 900 max 885 min
Histogram: 1 0 0 0 0 0 1 0 0 2
Total # of neighbors = 3580
Ave neighs/atom = 8.52381
Neighbor list builds = 2
Dangerous builds = 0
fix 4 all indent 5000.0 sphere 10 13.0 0 6.0
fix_modify 4 energy yes
minimize 1.0e-6 1000 1000
Memory usage per processor = 1.90395 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
38 0 -3.1909329 0 -2.1718641 -0.81877351 246.70109
40 0 -3.169091 0 -2.8877594 -0.54943778 246.70107
50 0 -3.1711852 0 -3.1696057 -0.39685207 246.70204
60 0 -3.1780204 0 -3.1769046 -0.39225544 246.81048
70 0 -3.1800811 0 -3.1793038 -0.31260477 246.81048
80 0 -3.1809088 0 -3.1801828 -0.23455796 246.81048
90 0 -3.1811924 0 -3.1805002 -0.17000885 246.18491
100 0 -3.1812635 0 -3.1805822 -0.14393015 246.18491
103 0 -3.1812545 0 -3.180591 -0.14136212 246.18491
Loop time of 0.080998 on 4 procs for 65 steps with 420 atoms
Minimization stats:
E initial, next-to-last, final = -2.17186 -3.18059 -3.18059
Gradient 2-norm init/final= 1621.12 0.469022
Gradient inf-norm init/final= 1193.11 0.272199
Iterations = 65
Force evaluations = 211
Pair time (%) = 0.0118939 (14.6842)
Neigh time (%) = 0.000379205 (0.468166)
Comm time (%) = 0.0308498 (38.0871)
Outpt time (%) = 0.00909978 (11.2346)
Other time (%) = 0.0287753 (35.5259)
Nlocal: 105 ave 111 max 98 min
Histogram: 1 0 0 1 0 0 0 0 1 1
Nghost: 87 ave 91 max 84 min
Histogram: 1 0 1 0 1 0 0 0 0 1
Neighs: 896.5 ave 999 max 789 min
Histogram: 1 1 0 0 0 0 0 0 0 2
Total # of neighbors = 3586
Ave neighs/atom = 8.5381
Neighbor list builds = 5
Dangerous builds = 0
fix 4 all indent 1000.0 sphere 10 12.5 0 6.0
fix_modify 4 energy yes
minimize 1.0e-6 1000 1000
Memory usage per processor = 1.90399 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
103 0 -3.1812545 0 -0.21951029 -0.14159267 245.78405
110 0 -2.9284097 0 -2.6466557 2.4269773 245.78334
120 0 -3.0511214 0 -3.0267128 1.7637829 245.78215
130 0 -3.0919408 0 -3.0831141 1.4860665 245.92571
140 0 -3.1001312 0 -3.0930458 1.4234791 245.92571
150 0 -3.102631 0 -3.0950311 1.4404842 246.21073
160 0 -3.1037978 0 -3.09648 1.5609439 244.44101
170 0 -3.1041785 0 -3.0969724 1.6411134 244.44101
180 0 -3.1042622 0 -3.0971039 1.6655381 244.44101
186 0 -3.1042077 0 -3.0971259 1.6700959 244.44101
Loop time of 0.103969 on 4 procs for 83 steps with 420 atoms
Minimization stats:
E initial, next-to-last, final = -0.21951 -3.09712 -3.09713
Gradient 2-norm init/final= 1753.54 0.525185
Gradient inf-norm init/final= 923.56 0.20363
Iterations = 83
Force evaluations = 279
Pair time (%) = 0.0159835 (15.3734)
Neigh time (%) = 0.000830472 (0.798769)
Comm time (%) = 0.039287 (37.7872)
Outpt time (%) = 0.0104416 (10.043)
Other time (%) = 0.0374264 (35.9976)
Nlocal: 105 ave 111 max 98 min
Histogram: 1 0 0 1 0 0 0 0 1 1
Nghost: 95 ave 97 max 92 min
Histogram: 1 0 0 0 0 0 1 0 1 1
Neighs: 910.5 ave 1001 max 816 min
Histogram: 1 1 0 0 0 0 0 0 1 1
Total # of neighbors = 3642
Ave neighs/atom = 8.67143
Neighbor list builds = 11
Dangerous builds = 0
fix 4 all indent 1000.0 sphere 10 12.0 0 6.0
fix_modify 4 energy yes
minimize 1.0e-6 1000 1000
Memory usage per processor = 1.90399 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
186 0 -3.1042077 0 1.9876467 1.6726187 244.07233
190 0 -2.7684954 0 -1.1554028 4.8385981 243.82123
200 0 -2.7738026 0 -2.6431045 5.3693642 246.38337
210 0 -2.892911 0 -2.863976 4.4322106 250.63896
220 0 -2.9428319 0 -2.9275563 3.8976868 253.54966
230 0 -2.9566576 0 -2.9427828 3.7470914 255.96648
240 0 -2.9622154 0 -2.9537038 3.6488191 256.62718
250 0 -2.9685121 0 -2.9588966 3.5333392 257.75615
260 0 -2.9851957 0 -2.9793281 3.2459764 258.1143
270 0 -3.0137593 0 -3.0035449 2.8836141 257.01204
280 0 -3.0182039 0 -3.0121893 2.7594651 257.4611
290 0 -3.0271401 0 -3.0194953 2.4173885 260.04588
300 0 -3.0332671 0 -3.0255652 2.4243877 260.04588
310 0 -3.0346445 0 -3.0270706 2.4432531 258.57203
320 0 -3.0355796 0 -3.0277669 2.4110728 258.57203
330 0 -3.0359691 0 -3.0280778 2.3724675 258.57203
340 0 -3.0358963 0 -3.0281771 2.350355 258.57203
350 0 -3.0359324 0 -3.0282261 2.3336342 258.57203
Loop time of 0.229392 on 4 procs for 164 steps with 420 atoms
Minimization stats:
E initial, next-to-last, final = 1.98765 -3.02822 -3.02823
Gradient 2-norm init/final= 2323.65 0.605547
Gradient inf-norm init/final= 1037.31 0.14972
Iterations = 164
Force evaluations = 579
Pair time (%) = 0.0342199 (14.9176)
Neigh time (%) = 0.00194269 (0.846887)
Comm time (%) = 0.0764942 (33.3465)
Outpt time (%) = 0.0237187 (10.3398)
Other time (%) = 0.0930168 (40.5492)
Nlocal: 105 ave 110 max 100 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost: 97.5 ave 103 max 92 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs: 947.25 ave 1037 max 857 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 3789
Ave neighs/atom = 9.02143
Neighbor list builds = 25
Dangerous builds = 0
fix 4 all indent 1000.0 sphere 10 11.4 0 6.0
fix_modify 4 energy yes
minimize 1.0e-6 1000 1000
Memory usage per processor = 1.90403 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
350 0 -3.0359324 0 6.9766773 2.3291833 259.06614
360 0 -2.335093 0 -1.5707757 8.8885569 259.07026
370 0 -2.5599881 0 -2.4347598 7.565773 259.34078
380 0 -2.7844216 0 -2.7584649 5.7681807 262.33347
390 0 -2.8656166 0 -2.8440742 4.9699457 263.34253
400 0 -2.9109956 0 -2.8923852 4.2490464 265.32325
410 0 -2.9467505 0 -2.9334194 3.7795578 267.03801
420 0 -2.9744267 0 -2.9577148 3.6538838 266.60412
430 0 -2.9926456 0 -2.9736412 3.47796 267.0876
440 0 -2.997545 0 -2.9801205 3.4033732 266.91219
450 0 -2.999611 0 -2.9820253 3.3516037 267.52197
460 0 -2.9987285 0 -2.9829306 3.3110334 267.52197
470 0 -2.9987287 0 -2.9846017 3.1122307 268.32025
480 0 -3.0028832 0 -2.9903847 2.7073161 271.2535
490 0 -3.0065428 0 -2.9942342 2.5293968 272.93505
500 0 -3.0095717 0 -2.996454 2.3893318 274.49155
510 0 -3.0115719 0 -2.9991889 2.3031093 274.994
520 0 -3.0127377 0 -3.0033432 2.2510198 275.25753
530 0 -3.0246486 0 -3.0155041 2.1233648 276.13644
540 0 -3.0313871 0 -3.0223311 2.0234035 276.99491
550 0 -3.0347292 0 -3.024608 1.9491149 277.7476
560 0 -3.0414445 0 -3.0318447 1.8709947 278.24973
570 0 -3.0430604 0 -3.0339769 1.8661497 278.31951
580 0 -3.0439059 0 -3.0348806 1.8551822 278.31951
590 0 -3.0447011 0 -3.0361812 1.8528222 277.66633
600 0 -3.0459159 0 -3.0371266 1.8221349 277.61268
610 0 -3.046738 0 -3.0376993 1.8002546 277.61268
620 0 -3.0485294 0 -3.0387662 1.7551062 278.38429
630 0 -3.0502895 0 -3.0409144 1.6978737 278.68446
631 0 -3.050959 0 -3.0413239 1.6846776 279.02342
Loop time of 0.386644 on 4 procs for 281 steps with 420 atoms
Minimization stats:
E initial, next-to-last, final = 6.97668 -3.04091 -3.04132
Gradient 2-norm init/final= 3559.61 8.94131
Gradient inf-norm init/final= 1438.88 3.48783
Iterations = 281
Force evaluations = 1001
Pair time (%) = 0.0592298 (15.3189)
Neigh time (%) = 0.00355858 (0.920375)
Comm time (%) = 0.141013 (36.4711)
Outpt time (%) = 0.0428388 (11.0797)
Other time (%) = 0.140004 (36.2099)
Nlocal: 105 ave 121 max 91 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Nghost: 93 ave 100 max 86 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs: 918.5 ave 1110 max 728 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 3674
Ave neighs/atom = 8.74762
Neighbor list builds = 45
Dangerous builds = 0
fix 4 all indent 1000.0 sphere 10 11.2 0 6.0
fix_modify 4 energy yes
minimize 1.0e-6 1000 1000
Memory usage per processor = 1.90445 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
631 0 -3.050959 0 -2.6512973 1.6846776 279.02342
640 0 -2.9724763 0 -2.9385365 2.6808269 279.01768
650 0 -2.9831473 0 -2.9603508 2.6529278 279.3157
660 0 -2.9883088 0 -2.9688882 2.6455144 279.19287
670 0 -2.9901301 0 -2.9719337 2.6833537 279.19287
680 0 -2.9901469 0 -2.973945 2.7672171 278.35898
690 0 -2.9914393 0 -2.9758977 2.8347562 277.52757
700 0 -2.9948972 0 -2.9783768 2.8254108 276.61918
710 0 -2.998313 0 -2.9811357 2.6879262 278.27732
720 0 -3.0011637 0 -2.9837006 2.6342646 278.77996
730 0 -3.0018221 0 -2.9859645 2.6867882 278.53266
740 0 -3.0027142 0 -2.9869511 2.7039706 278.53266
750 0 -3.0033059 0 -2.9872782 2.703748 278.53266
760 0 -3.0033193 0 -2.9872481 2.6988534 278.53266
766 0 -3.0034118 0 -2.987267 2.6950367 278.53266
Loop time of 0.177757 on 4 procs for 135 steps with 420 atoms
Minimization stats:
E initial, next-to-last, final = -2.6513 -2.98727 -2.98727
Gradient 2-norm init/final= 390.148 0.682374
Gradient inf-norm init/final= 173.709 0.209763
Iterations = 135
Force evaluations = 454
Pair time (%) = 0.0266486 (14.9915)
Neigh time (%) = 0.000991344 (0.557695)
Comm time (%) = 0.0658523 (37.0461)
Outpt time (%) = 0.0170659 (9.60066)
Other time (%) = 0.0671993 (37.804)
Nlocal: 105 ave 120 max 90 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost: 93.25 ave 101 max 84 min
Histogram: 1 1 0 0 0 0 0 0 0 2
Neighs: 951.75 ave 1140 max 744 min
Histogram: 1 1 0 0 0 0 0 0 0 2
Total # of neighbors = 3807
Ave neighs/atom = 9.06429
Neighbor list builds = 12
Dangerous builds = 0
fix 4 all indent 1000.0 sphere 10 11.0 0 6.0
fix_modify 4 energy yes
minimize 1.0e-6 1000 1000
Memory usage per processor = 1.90445 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
766 0 -3.0034118 0 -2.4108045 2.7094764 277.04827
770 0 -2.8791192 0 -2.7876589 4.0283682 277.04934
780 0 -2.8893782 0 -2.8546005 4.1023299 277.26539
790 0 -2.89497 0 -2.8651108 4.0749194 277.26539
800 0 -2.8939699 0 -2.8709228 4.1282326 277.3396
810 0 -2.9013871 0 -2.8864339 3.9178823 283.50328
820 0 -2.9229391 0 -2.9084604 3.5302579 287.65327
830 0 -2.9466199 0 -2.9297134 3.0931452 288.09455
840 0 -2.9731215 0 -2.9592738 2.6847913 287.70955
850 0 -2.9914172 0 -2.9815521 2.4955367 287.80661
860 0 -3.0193833 0 -3.0131192 2.2721938 289.11983
870 0 -3.0346779 0 -3.0266442 2.0697315 289.28859
880 0 -3.0438692 0 -3.0351998 1.9227994 289.55602
890 0 -3.0586749 0 -3.0486877 1.6182639 291.71842
900 0 -3.0709615 0 -3.0616412 1.451258 292.90302
910 0 -3.0739192 0 -3.0643475 1.4689297 293.25346
920 0 -3.0744679 0 -3.064872 1.4814698 293.25346
930 0 -3.0745289 0 -3.0654103 1.5231812 293.25346
940 0 -3.0747725 0 -3.0657629 1.563189 292.6074
950 0 -3.0747162 0 -3.0658229 1.5643522 292.6074
952 0 -3.0747117 0 -3.0658271 1.564168 292.6074
Loop time of 0.265928 on 4 procs for 186 steps with 420 atoms
Minimization stats:
E initial, next-to-last, final = -2.4108 -3.06583 -3.06583
Gradient 2-norm init/final= 492.496 0.683919
Gradient inf-norm init/final= 186.143 0.307738
Iterations = 186
Force evaluations = 690
Pair time (%) = 0.0411488 (15.4737)
Neigh time (%) = 0.00259405 (0.975474)
Comm time (%) = 0.104417 (39.2652)
Outpt time (%) = 0.0248856 (9.35804)
Other time (%) = 0.0928821 (34.9276)
Nlocal: 105 ave 129 max 80 min
Histogram: 1 1 0 0 0 0 0 0 0 2
Nghost: 95 ave 107 max 83 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs: 895 ave 1166 max 606 min
Histogram: 1 1 0 0 0 0 0 0 0 2
Total # of neighbors = 3580
Ave neighs/atom = 8.52381
Neighbor list builds = 33
Dangerous builds = 0
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