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lammps/examples/indent/log.indent.min.18Feb13.linux.1
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LAMMPS (18 Feb 2013)
# 2d indenter simulation with minimization instead of dynamics
dimension 2
boundary p s p
atom_style atomic
neighbor 0.3 bin
neigh_modify delay 5
# create geometry
lattice hex 0.9
Lattice spacing in x,y,z = 1.1327 1.96189 1.1327
region box block 0 20 0 10 -0.25 0.25
create_box 2 box
Created orthogonal box = (0 0 -0.283174) to (22.6539 19.6189 0.283174)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 420 atoms
mass * 1.0
# LJ potentials
pair_style lj/cut 2.5
pair_coeff * * 1.0 1.0 2.5
# define groups
region 1 block INF INF INF 1.25 INF INF
group lower region 1
60 atoms in group lower
group mobile subtract all lower
360 atoms in group mobile
set group lower type 2
60 settings made for type
# initial velocities
fix 2 lower setforce 0.0 0.0 0.0
# indenter
fix 5 all enforce2d
# minimize with indenter
thermo 10
#dump 1 all atom 10 dump.indent
#dump 1 all image 25 image.*.jpg type type # zoom 1.6 adiam 1.5
#dump_modify 1 pad 4
minimize 1.0e-6 1.0e-6 1000 1000
WARNING: Resetting reneighboring criteria during minimization (min.cpp:173)
Memory usage per processor = 2.74074 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 0 -3.1727576 0 -3.1727576 -1.5977027 444.53333
10 0 -3.1801584 0 -3.1801584 -1.3055542 441.12964
20 0 -3.1831474 0 -3.1831474 -1.2342864 438.61999
30 0 -3.1861452 0 -3.1861452 -1.090794 438.86547
40 0 -3.1901049 0 -3.1901049 -0.84848785 435.62268
50 0 -3.1904808 0 -3.1904808 -0.81494392 435.62268
60 0 -3.1906458 0 -3.1906458 -0.7837635 435.62268
70 0 -3.190782 0 -3.190782 -0.75163367 435.62268
74 0 -3.1908431 0 -3.1908431 -0.73877396 435.62268
Loop time of 0.0420349 on 1 procs for 74 steps with 420 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-3.17275755126 -3.19084058073 -3.19084306284
Force two-norm initial, final = 6.74302 0.560627
Force max component initial, final = 1.46877 0.0659033
Final line search alpha, max atom move = 0.00643442 0.00042405
Iterations, force evaluations = 74 411
Pair time (%) = 0.0375848 (89.4134)
Neigh time (%) = 0.000423908 (1.00847)
Comm time (%) = 0.000356674 (0.84852)
Outpt time (%) = 6.46114e-05 (0.153709)
Other time (%) = 0.00360489 (8.57595)
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 95 ave 95 max 95 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3580 ave 3580 max 3580 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3580
Ave neighs/atom = 8.52381
Neighbor list builds = 4
Dangerous builds = 0
variable k equal 5000.0/xlat
variable k1 equal 1000.0/xlat
fix 4 all indent $k sphere 10 13.0 0 6.0
fix 4 all indent 4414.2464345740672798 sphere 10 13.0 0 6.0
fix_modify 4 energy yes
minimize 1.0e-6 1.0e-6 1000 1000
WARNING: Resetting reneighboring criteria during minimization (min.cpp:173)
Memory usage per processor = 2.74074 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
74 0 -3.1908431 0 -2.0624129 -0.73807217 436.03689
80 0 -3.1521235 0 -3.1418193 -0.26103179 436.03693
90 0 -3.172501 0 -3.1715058 -0.36498503 436.19
100 0 -3.1770944 0 -3.1759303 -0.36782131 436.15772
110 0 -3.179003 0 -3.1778726 -0.34159509 436.07263
120 0 -3.1801625 0 -3.1792123 -0.29559493 435.77089
130 0 -3.1809815 0 -3.1802941 -0.20023407 434.94204
140 0 -3.1811433 0 -3.1804117 -0.18406939 434.72448
150 0 -3.1811799 0 -3.1804818 -0.1702338 433.59385
153 0 -3.1811948 0 -3.1804962 -0.16741701 434.21648
Loop time of 0.0456018 on 1 procs for 79 steps with 420 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2.06241291025 -3.1804948246 -3.18049620256
Force two-norm initial, final = 1731.02 0.685103
Force max component initial, final = 1265.65 0.414535
Final line search alpha, max atom move = 0.00404562 0.00167705
Iterations, force evaluations = 79 395
Pair time (%) = 0.0360727 (79.1037)
Neigh time (%) = 0.00304174 (6.67022)
Comm time (%) = 0.00048399 (1.06134)
Outpt time (%) = 7.51019e-05 (0.16469)
Other time (%) = 0.00592828 (13.0001)
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 97 ave 97 max 97 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3588 ave 3588 max 3588 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3588
Ave neighs/atom = 8.54286
Neighbor list builds = 28
Dangerous builds = 0
fix 4 all indent ${k1} sphere 10 12.5 0 6.0
fix 4 all indent 882.84928691481343321 sphere 10 12.5 0 6.0
fix_modify 4 energy yes
minimize 1.0e-6 1.0e-6 1000 1000
WARNING: Resetting reneighboring criteria during minimization (min.cpp:173)
Memory usage per processor = 2.74074 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
153 0 -3.1811948 0 -0.18603384 -0.16723721 434.68332
160 0 -2.9090761 0 -2.6333579 2.1447602 434.68072
170 0 -3.0415034 0 -3.0104612 1.5042735 434.66633
180 0 -3.0884003 0 -3.0765732 1.2355426 434.76276
190 0 -3.0994422 0 -3.0898461 1.1641889 435.42255
200 0 -3.1014094 0 -3.0931133 1.1599923 435.3953
210 0 -3.1020409 0 -3.0941305 1.1794559 435.3953
218 0 -3.1023729 0 -3.0947356 1.2073015 432.67331
Loop time of 0.0292969 on 1 procs for 65 steps with 420 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-0.186033840731 -3.09473282421 -3.09473557651
Force two-norm initial, final = 1763.65 6.09015
Force max component initial, final = 923.948 2.61452
Final line search alpha, max atom move = 4.46936e-05 0.000116852
Iterations, force evaluations = 65 254
Pair time (%) = 0.0235493 (80.3817)
Neigh time (%) = 0.00143504 (4.89827)
Comm time (%) = 0.000310421 (1.05957)
Outpt time (%) = 5.36442e-05 (0.183105)
Other time (%) = 0.00394845 (13.4774)
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 107 ave 107 max 107 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3643 ave 3643 max 3643 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3643
Ave neighs/atom = 8.67381
Neighbor list builds = 13
Dangerous builds = 0
fix 4 all indent ${k1} sphere 10 12.0 0 6.0
fix 4 all indent 882.84928691481343321 sphere 10 12.0 0 6.0
fix_modify 4 energy yes
minimize 1.0e-6 1.0e-6 1000 1000
WARNING: Resetting reneighboring criteria during minimization (min.cpp:173)
Memory usage per processor = 2.74074 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
218 0 -3.1023729 0 2.0539539 1.2036101 434.00028
220 0 -2.922584 0 0.072390064 2.6056454 433.99932
230 0 -2.668658 0 -2.4566172 5.0165208 434.08769
240 0 -2.8499593 0 -2.7922824 3.8545046 440.80557
250 0 -2.9028377 0 -2.8796686 3.5239894 443.03741
260 0 -2.9342094 0 -2.9178605 3.2300832 445.68299
270 0 -2.9475355 0 -2.9337224 3.1109551 447.72032
280 0 -2.9613325 0 -2.947947 2.9571654 454.25603
290 0 -2.9663049 0 -2.9542667 2.8897107 457.30309
300 0 -2.9704157 0 -2.9592155 2.8023958 459.42996
310 0 -2.9756423 0 -2.968638 2.7521429 459.34867
320 0 -2.9978861 0 -2.9890592 2.4949523 461.5362
330 0 -3.0142422 0 -3.005417 2.2846994 464.66312
340 0 -3.0568662 0 -3.0480922 1.6364098 468.52301
350 0 -3.0828602 0 -3.0768519 1.3802145 469.91193
360 0 -3.0972929 0 -3.0932153 1.2324673 470.94192
370 0 -3.1047044 0 -3.1008857 1.1293681 472.52295
380 0 -3.1135319 0 -3.1102574 1.0420821 472.12091
390 0 -3.1175222 0 -3.1142918 0.97965377 472.97795
400 0 -3.1187338 0 -3.1153334 0.94435659 472.69321
405 0 -3.1187791 0 -3.1154874 0.94071059 473.02633
Loop time of 0.0786171 on 1 procs for 187 steps with 420 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
2.05395386014 -3.11548504008 -3.11548737402
Force two-norm initial, final = 2336.86 2.49306
Force max component initial, final = 1033.24 0.56375
Final line search alpha, max atom move = 0.000144903 8.16887e-05
Iterations, force evaluations = 187 666
Pair time (%) = 0.0623558 (79.3158)
Neigh time (%) = 0.00473833 (6.0271)
Comm time (%) = 0.000860453 (1.09449)
Outpt time (%) = 0.000171661 (0.218351)
Other time (%) = 0.0104909 (13.3443)
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 107 ave 107 max 107 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3595 ave 3595 max 3595 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3595
Ave neighs/atom = 8.55952
Neighbor list builds = 41
Dangerous builds = 0
fix 4 all indent ${k1} sphere 10 11.4 0 6.0
fix 4 all indent 882.84928691481343321 sphere 10 11.4 0 6.0
fix_modify 4 energy yes
minimize 1.0e-6 1.0e-6 1000 1000
WARNING: Resetting reneighboring criteria during minimization (min.cpp:173)
Memory usage per processor = 2.74074 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
405 0 -3.1187791 0 4.1010512 0.94105309 472.85417
410 0 -2.7453992 0 -0.76524543 3.787259 472.85546
420 0 -2.7371457 0 -2.6599871 4.6557516 474.64255
430 0 -2.892462 0 -2.8511282 3.5775445 478.67373
440 0 -2.9476659 0 -2.9278211 3.0983273 483.03769
450 0 -2.9727004 0 -2.9579624 2.8084683 486.47809
460 0 -2.9786493 0 -2.9647184 2.7312126 486.86678
470 0 -2.9807767 0 -2.9687015 2.673796 487.8298
480 0 -3.0392825 0 -3.0345542 2.0383409 492.60498
490 0 -3.0662881 0 -3.0621098 1.883644 492.10824
500 0 -3.0724601 0 -3.0676281 1.8280565 492.3841
510 0 -3.075659 0 -3.0702097 1.7459651 495.44987
520 0 -3.0809152 0 -3.0737087 1.5680112 496.06645
530 0 -3.0810409 0 -3.0741347 1.5607276 496.06645
531 0 -3.0810434 0 -3.074137 1.5606178 496.06645
Loop time of 0.050755 on 1 procs for 126 steps with 420 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
4.10105120882 -3.07413473436 -3.07413697818
Force two-norm initial, final = 2883.88 1.27518
Force max component initial, final = 1390.55 0.348204
Final line search alpha, max atom move = 0.00053786 0.000187285
Iterations, force evaluations = 126 428
Pair time (%) = 0.0400298 (78.8686)
Neigh time (%) = 0.00321174 (6.32792)
Comm time (%) = 0.000584602 (1.15181)
Outpt time (%) = 0.000118732 (0.233932)
Other time (%) = 0.00681019 (13.4178)
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 116 ave 116 max 116 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3627 ave 3627 max 3627 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3627
Ave neighs/atom = 8.63571
Neighbor list builds = 28
Dangerous builds = 0
fix 4 all indent ${k1} sphere 10 11.2 0 6.0
fix 4 all indent 882.84928691481343321 sphere 10 11.2 0 6.0
fix_modify 4 energy yes
minimize 1.0e-6 1.0e-6 1000 1000
WARNING: Resetting reneighboring criteria during minimization (min.cpp:173)
Memory usage per processor = 2.74082 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
531 0 -3.0810434 0 -2.5600032 1.559876 496.30236
540 0 -2.9988642 0 -2.9589658 2.4125155 496.35337
550 0 -3.0017228 0 -2.982818 2.4470621 496.37549
560 0 -3.0046874 0 -2.9925555 2.453411 496.3319
570 0 -3.0168302 0 -3.0055389 2.3718472 496.33107
580 0 -3.0242316 0 -3.0138915 2.3381241 496.05165
590 0 -3.0305673 0 -3.0205301 2.3109477 496.05561
600 0 -3.0356362 0 -3.025277 2.2764986 496.30016
609 0 -3.0369089 0 -3.0269096 2.2676135 496.60403
Loop time of 0.033392 on 1 procs for 78 steps with 420 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2.56000317525 -3.02690830486 -3.02690956016
Force two-norm initial, final = 489.426 2.96134
Force max component initial, final = 235.033 0.826103
Final line search alpha, max atom move = 5.90513e-05 4.87825e-05
Iterations, force evaluations = 78 288
Pair time (%) = 0.027077 (81.0883)
Neigh time (%) = 0.00139165 (4.16762)
Comm time (%) = 0.000361204 (1.08171)
Outpt time (%) = 6.8903e-05 (0.206346)
Other time (%) = 0.00449324 (13.456)
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 119 ave 119 max 119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3738 ave 3738 max 3738 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3738
Ave neighs/atom = 8.9
Neighbor list builds = 12
Dangerous builds = 0
fix 4 all indent ${k1} sphere 10 11.0 0 6.0
fix 4 all indent 882.84928691481343321 sphere 10 11.0 0 6.0
fix_modify 4 energy yes
minimize 1.0e-6 1.0e-6 1000 1000
WARNING: Resetting reneighboring criteria during minimization (min.cpp:173)
Memory usage per processor = 2.74082 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
609 0 -3.0369089 0 -2.5275208 2.268159 496.48459
610 0 -2.9943277 0 -2.7104758 2.6279836 496.48459
620 0 -2.959651 0 -2.910638 3.1184732 496.5361
630 0 -2.9557819 0 -2.932758 3.2024498 496.64951
640 0 -2.9630829 0 -2.9423137 3.1385711 497.26793
650 0 -2.9626746 0 -2.9444066 3.1379819 497.89111
660 0 -2.9647438 0 -2.9465018 3.1073974 498.18875
662 0 -2.9646671 0 -2.9465373 3.1089922 498.05818
Loop time of 0.028291 on 1 procs for 53 steps with 420 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2.52752080275 -2.94653627582 -2.94653726672
Force two-norm initial, final = 465.896 4.03098
Force max component initial, final = 202.702 0.934056
Final line search alpha, max atom move = 2.52001e-05 2.35383e-05
Iterations, force evaluations = 53 234
Pair time (%) = 0.0224955 (79.5148)
Neigh time (%) = 0.00176501 (6.23878)
Comm time (%) = 0.000309467 (1.09387)
Outpt time (%) = 5.36442e-05 (0.189616)
Other time (%) = 0.00366735 (12.963)
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 119 ave 119 max 119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3890 ave 3890 max 3890 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3890
Ave neighs/atom = 9.2619
Neighbor list builds = 15
Dangerous builds = 0
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