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lammps/examples/indent/log.indent.min.28Mar11.linux.4
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LAMMPS (27 Mar 2011)
# 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 1.0e-6 1000 1000
WARNING: Resetting reneighboring criteria during minimization
Memory usage per processor = 2.74738 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 0 -3.1727576 0 -3.1727576 -1.5980059 444.44898
10 0 -3.1801584 0 -3.1801584 -1.3058039 441.04528
20 0 -3.1831474 0 -3.1831474 -1.2345239 438.53563
30 0 -3.1861452 0 -3.1861452 -1.0910037 438.78112
40 0 -3.1901049 0 -3.1901049 -0.84865219 435.53833
50 0 -3.1904808 0 -3.1904808 -0.81510177 435.53833
60 0 -3.1906458 0 -3.1906458 -0.78391528 435.53833
70 0 -3.190782 0 -3.190782 -0.75177926 435.53833
74 0 -3.1908431 0 -3.1908431 -0.73891675 435.53833
Loop time of 0.0379065 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 (%) = 0.0186192 (49.1188)
Neigh time (%) = 0.000171363 (0.452068)
Comm time (%) = 0.00722551 (19.0614)
Outpt time (%) = 0.00571096 (15.0659)
Other time (%) = 0.00617945 (16.3018)
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 4414.246435 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
Memory usage per processor = 2.74738 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
74 0 -3.1908431 0 -2.0624137 -0.73821469 435.95253
80 0 -3.1521235 0 -3.1418193 -0.261082 435.95257
90 0 -3.1725009 0 -3.1715057 -0.36505507 436.10564
100 0 -3.1770919 0 -3.1759284 -0.36787366 436.0732
110 0 -3.1795983 0 -3.1785044 -0.32332683 435.97859
120 0 -3.180806 0 -3.1800339 -0.20962981 435.13284
130 0 -3.1810339 0 -3.1803164 -0.19436655 434.96509
140 0 -3.1811242 0 -3.1804145 -0.1823656 433.48453
150 0 -3.1812451 0 -3.1805047 -0.16049814 432.87389
154 0 -3.1812423 0 -3.1805491 -0.15211702 432.87389
Loop time of 0.0430946 on 4 procs for 80 steps with 420 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2.06241374146 -3.18054712963 -3.18054912974
Force two-norm initial, final = 1731.02 0.603655
Force max component initial, final = 1265.65 0.194416
Final line search alpha, max atom move = 0.00540441 0.0010507
Iterations, force evaluations = 80 406
Pair time (%) = 0.0184599 (42.8358)
Neigh time (%) = 0.000846982 (1.9654)
Comm time (%) = 0.00861949 (20.0013)
Outpt time (%) = 0.00648999 (15.0599)
Other time (%) = 0.00867826 (20.1377)
Nlocal: 105 ave 111 max 100 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Nghost: 85.5 ave 89 max 81 min
Histogram: 1 0 1 0 0 0 0 0 0 2
Neighs: 897.5 ave 1001 max 804 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Total # of neighbors = 3590
Ave neighs/atom = 8.54762
Neighbor list builds = 20
Dangerous builds = 0
fix 4 all indent ${k1} sphere 10 12.5 0 6.0
fix 4 all indent 882.8492869 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
Memory usage per processor = 2.74738 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
154 0 -3.1812423 0 -0.19846921 -0.15159029 434.378
160 0 -2.9587626 0 -2.5389232 1.7767479 434.37743
170 0 -3.0234014 0 -2.994039 1.6447519 434.36678
180 0 -3.0796519 0 -3.0631136 1.2885477 434.3441
190 0 -3.0942895 0 -3.0828558 1.2001972 434.53434
200 0 -3.1004103 0 -3.0919048 1.1644668 434.96021
210 0 -3.1018559 0 -3.0939737 1.1821125 432.91523
220 0 -3.1031993 0 -3.0959548 1.2692205 432.35082
230 0 -3.1038581 0 -3.0964047 1.2903845 431.99861
240 0 -3.1040414 0 -3.0967671 1.3400158 431.31375
250 0 -3.1041911 0 -3.0968745 1.3470137 430.97789
260 0 -3.1041223 0 -3.0970712 1.386564 430.92355
262 0 -3.1041329 0 -3.0970762 1.3846332 431.51763
Loop time of 0.0572262 on 4 procs for 108 steps with 420 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-0.198469207811 -3.09707484463 -3.09707619592
Force two-norm initial, final = 1759.88 0.734387
Force max component initial, final = 924.476 0.262782
Final line search alpha, max atom move = 0.00390625 0.00102649
Iterations, force evaluations = 108 532
Pair time (%) = 0.024202 (42.2918)
Neigh time (%) = 0.00122923 (2.14801)
Comm time (%) = 0.0118026 (20.6245)
Outpt time (%) = 0.00885069 (15.4661)
Other time (%) = 0.0111417 (19.4696)
Nlocal: 105 ave 111 max 100 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Nghost: 94 ave 96 max 93 min
Histogram: 2 0 0 1 0 0 0 0 0 1
Neighs: 916.25 ave 1004 max 830 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 3665
Ave neighs/atom = 8.72619
Neighbor list builds = 29
Dangerous builds = 0
fix 4 all indent ${k1} sphere 10 12.0 0 6.0
fix 4 all indent 882.8492869 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
Memory usage per processor = 2.74738 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
262 0 -3.1041329 0 1.9882182 1.3862425 431.01668
270 0 -2.5008708 0 -2.1274702 6.2192521 431.43485
280 0 -2.8266381 0 -2.7256392 4.1305111 439.06864
290 0 -2.8948399 0 -2.8501454 3.6910353 442.62509
300 0 -2.9370293 0 -2.9162661 3.3306144 447.16569
310 0 -2.9581655 0 -2.9440078 3.1533891 450.48484
320 0 -2.9634122 0 -2.950379 3.1003819 452.48876
330 0 -2.9673602 0 -2.9574433 2.9726812 457.22624
340 0 -2.9713345 0 -2.9621124 2.9040639 457.22624
350 0 -2.9861765 0 -2.9769147 2.6936716 458.29899
360 0 -3.0073392 0 -2.9985921 2.3803852 464.10283
370 0 -3.0466409 0 -3.0398575 1.7948406 466.90897
380 0 -3.0758597 0 -3.0700028 1.5090443 467.56199
390 0 -3.093661 0 -3.0898261 1.3095249 470.06302
400 0 -3.1036401 0 -3.1004924 1.2216848 469.7629
410 0 -3.1132635 0 -3.1105323 1.0773999 469.945
418 0 -3.1149693 0 -3.1123334 1.0362325 472.71946
Loop time of 0.062937 on 4 procs for 156 steps with 420 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
1.98821816295 -3.11233083453 -3.11233344792
Force two-norm initial, final = 2323.34 6.44773
Force max component initial, final = 1036.14 3.71983
Final line search alpha, max atom move = 2.56426e-05 9.5386e-05
Iterations, force evaluations = 156 527
Pair time (%) = 0.0241739 (38.4096)
Neigh time (%) = 0.0016433 (2.61102)
Comm time (%) = 0.0132205 (21.006)
Outpt time (%) = 0.0120705 (19.1787)
Other time (%) = 0.0118288 (18.7947)
Nlocal: 105 ave 119 max 88 min
Histogram: 1 1 0 0 0 0 0 0 0 2
Nghost: 89 ave 94 max 81 min
Histogram: 1 0 0 0 1 0 0 0 0 2
Neighs: 901.25 ave 1077 max 709 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 3605
Ave neighs/atom = 8.58333
Neighbor list builds = 38
Dangerous builds = 0
fix 4 all indent ${k1} sphere 10 11.4 0 6.0
fix 4 all indent 882.8492869 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
Memory usage per processor = 2.74738 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
418 0 -3.1149693 0 3.9695775 1.0398804 471.06117
420 0 -3.0639124 0 1.5556717 1.5540598 470.92114
430 0 -2.7329444 0 -2.4617667 4.5830122 470.34088
440 0 -2.8674448 0 -2.7961604 3.8042496 473.94741
450 0 -2.9194372 0 -2.8988557 3.452036 479.04769
460 0 -2.9540818 0 -2.9365384 3.0756579 483.80479
470 0 -2.966952 0 -2.9520341 2.898389 487.89422
480 0 -2.9765545 0 -2.964481 2.6876987 489.82166
490 0 -2.9800876 0 -2.970126 2.6458351 491.68343
500 0 -2.9870857 0 -2.9778018 2.5301258 493.51842
510 0 -3.0037082 0 -2.9957281 2.3017972 495.1069
520 0 -3.0447086 0 -3.0397584 1.911385 496.66926
530 0 -3.0523184 0 -3.0470425 1.8129976 496.40855
540 0 -3.0565959 0 -3.0511846 1.7331627 496.91534
550 0 -3.0631725 0 -3.0572614 1.6135296 498.59311
560 0 -3.0681437 0 -3.0620609 1.5829711 497.34497
570 0 -3.0754999 0 -3.068936 1.5508329 495.84223
580 0 -3.0791924 0 -3.0725672 1.5199839 497.9288
589 0 -3.0795685 0 -3.0729707 1.5102713 497.95469
Loop time of 0.0711412 on 4 procs for 171 steps with 420 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
3.96957753316 -3.07297035788 -3.07297073814
Force two-norm initial, final = 2831.94 1.62478
Force max component initial, final = 1369.84 0.405516
Final line search alpha, max atom move = 6.02041e-05 2.44137e-05
Iterations, force evaluations = 171 578
Pair time (%) = 0.0263076 (36.9794)
Neigh time (%) = 0.00178152 (2.50421)
Comm time (%) = 0.0165319 (23.2382)
Outpt time (%) = 0.0136525 (19.1907)
Other time (%) = 0.0128677 (18.0875)
Nlocal: 105 ave 124 max 88 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Nghost: 96 ave 106 max 87 min
Histogram: 1 0 1 0 0 0 1 0 0 1
Neighs: 906.75 ave 1112 max 701 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 3627
Ave neighs/atom = 8.63571
Neighbor list builds = 42
Dangerous builds = 0
fix 4 all indent ${k1} sphere 10 11.2 0 6.0
fix 4 all indent 882.8492869 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
Memory usage per processor = 2.74743 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
589 0 -3.0795685 0 -2.5645649 1.5134157 496.92009
590 0 -3.0451965 0 -2.7444051 1.8088174 496.92009
600 0 -2.9961727 0 -2.9643999 2.3950616 496.97053
610 0 -3.0044844 0 -2.9857066 2.376008 497.00209
620 0 -3.0140073 0 -2.9967979 2.3299437 496.80141
630 0 -3.0162496 0 -3.0004658 2.3321472 496.68198
640 0 -3.0163782 0 -3.0017964 2.3448435 496.43329
650 0 -3.0170272 0 -3.0035125 2.3710061 495.40836
Loop time of 0.0300033 on 4 procs for 61 steps with 420 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2.56456488251 -3.00351081845 -3.0035124756
Force two-norm initial, final = 485.265 2.93819
Force max component initial, final = 232.267 0.739278
Final line search alpha, max atom move = 6.69976e-05 4.95299e-05
Iterations, force evaluations = 61 252
Pair time (%) = 0.0115876 (38.6211)
Neigh time (%) = 0.000545442 (1.81794)
Comm time (%) = 0.00724971 (24.163)
Outpt time (%) = 0.00480968 (16.0305)
Other time (%) = 0.00581086 (19.3674)
Nlocal: 105 ave 122 max 88 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost: 98.5 ave 108 max 88 min
Histogram: 1 1 0 0 0 0 0 0 0 2
Neighs: 949 ave 1171 max 711 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 3796
Ave neighs/atom = 9.0381
Neighbor list builds = 13
Dangerous builds = 0
fix 4 all indent ${k1} sphere 10 11.0 0 6.0
fix 4 all indent 882.8492869 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
Memory usage per processor = 2.74743 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
650 0 -3.0170272 0 -2.3648009 2.3681511 496.00561
660 0 -2.8919518 0 -2.8405212 3.5522447 495.98613
670 0 -2.9005277 0 -2.863283 3.5344449 495.86556
680 0 -2.9028036 0 -2.874857 3.5600205 495.73432
690 0 -2.9040138 0 -2.8811237 3.5847696 495.73432
695 0 -2.9044182 0 -2.8814536 3.5808985 495.92978
Loop time of 0.0232177 on 4 procs for 45 steps with 420 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2.36480087899 -2.88145342509 -2.88145356187
Force two-norm initial, final = 544.106 3.08132
Force max component initial, final = 243.974 0.504739
Final line search alpha, max atom move = 6.0444e-06 3.05084e-06
Iterations, force evaluations = 45 198
Pair time (%) = 0.00926459 (39.9032)
Neigh time (%) = 0.000253439 (1.09158)
Comm time (%) = 0.00583363 (25.1258)
Outpt time (%) = 0.00319672 (13.7685)
Other time (%) = 0.00466931 (20.111)
Nlocal: 105 ave 125 max 85 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost: 98 ave 110 max 86 min
Histogram: 1 0 1 0 0 0 0 1 0 1
Neighs: 992.75 ave 1273 max 709 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 3971
Ave neighs/atom = 9.45476
Neighbor list builds = 6
Dangerous builds = 0
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