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lammps/examples/indent/log.15May15.indent.min.g++.4
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LAMMPS (30 Apr 2015)
# 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:168)
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 0 steps, check yes
master list distance cutoff = 2.8
Memory usage per processor = 3.60136 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
0 0 -3.1727576 0 -3.1727576 -1.5977027 444.53333
10 0 -3.1815908 0 -3.1815908 -1.1226904 440.57558
20 0 -3.1895471 0 -3.1895471 -0.86027602 436.93033
30 0 -3.1908366 0 -3.1908366 -0.72179223 436.93033
35 0 -3.1909386 0 -3.1909386 -0.69788745 433.53082
Loop time of 0.00312781 on 4 procs for 35 steps with 420 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-3.17275755126 -3.19093697812 -3.19093855395
Force two-norm initial, final = 6.74302 0.230475
Force max component initial, final = 1.46877 0.0236603
Final line search alpha, max atom move = 1 0.0236603
Iterations, force evaluations = 35 70
Pair time (%) = 0.00175041 (55.9627)
Neigh time (%) = 0.000121117 (3.87225)
Comm time (%) = 0.000441432 (14.1131)
Outpt time (%) = 4.08888e-05 (1.30726)
Other time (%) = 0.000773966 (24.7446)
Nlocal: 105 ave 111 max 99 min
Histogram: 1 1 0 0 0 0 0 0 1 1
Nghost: 84 ave 90 max 78 min
Histogram: 1 1 0 0 0 0 0 0 1 1
Neighs: 895 ave 999 max 798 min
Histogram: 2 0 0 0 0 0 0 0 0 2
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:168)
Memory usage per processor = 3.60136 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
35 0 -3.1909386 0 -2.174369 -0.6944516 435.67574
40 0 -3.1462704 0 -3.1261242 -0.20646557 435.67534
50 0 -3.174757 0 -3.173603 -0.34916248 436.00326
60 0 -3.1789904 0 -3.1780198 -0.31146423 436.06053
70 0 -3.1800572 0 -3.1792392 -0.27664904 436.09293
80 0 -3.1808315 0 -3.1799813 -0.24091474 435.00572
90 0 -3.1810856 0 -3.1803991 -0.17713919 433.03804
100 0 -3.1812307 0 -3.1805381 -0.15305002 434.96379
110 0 -3.1812588 0 -3.1805938 -0.12504601 432.50683
111 0 -3.1812728 0 -3.1805961 -0.12407115 432.50683
Loop time of 0.00771725 on 4 procs for 76 steps with 420 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-2.17436899358 -3.18059381928 -3.18059607058
Force two-norm initial, final = 1618.56 0.444005
Force max component initial, final = 1191.42 0.168709
Final line search alpha, max atom move = 0.428871 0.0723543
Iterations, force evaluations = 76 147
Pair time (%) = 0.00365096 (47.3091)
Neigh time (%) = 0.000595868 (7.72124)
Comm time (%) = 0.00124264 (16.1021)
Outpt time (%) = 0.000106394 (1.37866)
Other time (%) = 0.00212139 (27.4889)
Nlocal: 105 ave 111 max 99 min
Histogram: 1 1 0 0 0 0 0 0 1 1
Nghost: 87 ave 90 max 84 min
Histogram: 1 0 0 1 0 0 1 0 0 1
Neighs: 899 ave 1001 max 797 min
Histogram: 1 1 0 0 0 0 0 0 1 1
Total # of neighbors = 3596
Ave neighs/atom = 8.5619
Neighbor list builds = 19
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:168)
Memory usage per processor = 3.60136 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
111 0 -3.1812728 0 -0.21796955 -0.12362156 434.07977
120 0 -2.9592755 0 -2.8003562 1.9418398 434.0832
130 0 -3.0632093 0 -3.0453082 1.4275815 434.09622
140 0 -3.0947739 0 -3.0852867 1.2276154 434.51983
150 0 -3.1008901 0 -3.0931811 1.1938163 434.52998
160 0 -3.1026159 0 -3.0950306 1.2229151 434.35672
170 0 -3.1032959 0 -3.0962512 1.3134388 432.20444
180 0 -3.1041304 0 -3.0969544 1.3751455 430.37021
190 0 -3.1043441 0 -3.0970791 1.3920926 430.37021
193 0 -3.1043346 0 -3.0970891 1.3934753 430.37021
Loop time of 0.00795543 on 4 procs for 82 steps with 420 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
-0.217969552445 -3.09708660005 -3.09708907864
Force two-norm initial, final = 1754.38 0.649535
Force max component initial, final = 924.68 0.156756
Final line search alpha, max atom move = 0.962047 0.150807
Iterations, force evaluations = 82 156
Pair time (%) = 0.00392014 (49.2762)
Neigh time (%) = 0.000449002 (5.64396)
Comm time (%) = 0.00128299 (16.1272)
Outpt time (%) = 0.000110507 (1.38908)
Other time (%) = 0.0021928 (27.5635)
Nlocal: 105 ave 112 max 98 min
Histogram: 1 0 1 0 0 0 0 1 0 1
Nghost: 94 ave 97 max 91 min
Histogram: 1 0 0 1 0 0 1 0 0 1
Neighs: 916.5 ave 1013 max 831 min
Histogram: 1 1 0 0 0 0 0 1 0 1
Total # of neighbors = 3666
Ave neighs/atom = 8.72857
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:168)
Memory usage per processor = 3.60136 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
193 0 -3.1043346 0 2.0111873 1.3910032 431.13505
200 0 -2.5918062 0 -1.93191 5.511262 430.91953
210 0 -2.8122299 0 -2.7440894 4.2686747 440.18337
220 0 -2.910295 0 -2.8879715 3.5956981 444.98997
230 0 -2.949231 0 -2.9335905 3.2079519 451.9225
240 0 -2.9611012 0 -2.9486911 3.1241334 452.5907
250 0 -2.9644798 0 -2.9549529 3.0499305 455.51712
260 0 -2.9716705 0 -2.9621358 2.8593553 458.27346
270 0 -3.0143454 0 -3.0048234 2.1158458 462.52748
280 0 -3.0656896 0 -3.0590412 1.4428324 470.69566
290 0 -3.1008608 0 -3.0951203 1.1487473 472.80734
300 0 -3.1109522 0 -3.1046995 1.064904 470.50807
310 0 -3.1123989 0 -3.105985 1.0430839 470.40952
313 0 -3.1125022 0 -3.1060453 1.0390872 470.40952
Loop time of 0.0140502 on 4 procs for 120 steps with 420 atoms
Minimization stats:
Stopping criterion = linesearch alpha is zero
Energy initial, next-to-last, final =
2.01118731028 -3.10604533837 -3.10604533837
Force two-norm initial, final = 2329.79 2.39232
Force max component initial, final = 1038.4 0.571422
Final line search alpha, max atom move = 7.76258e-07 4.43571e-07
Iterations, force evaluations = 120 264
Pair time (%) = 0.00668639 (47.5891)
Neigh time (%) = 0.000915051 (6.5127)
Comm time (%) = 0.00271875 (19.3502)
Outpt time (%) = 0.000157952 (1.1242)
Other time (%) = 0.00357211 (25.4238)
Nlocal: 105 ave 123 max 90 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Nghost: 91 ave 100 max 85 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Neighs: 892.25 ave 1107 max 699 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Total # of neighbors = 3569
Ave neighs/atom = 8.49762
Neighbor list builds = 28
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:168)
Memory usage per processor = 3.60136 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
313 0 -3.1125022 0 5.3341053 1.0377311 471.02427
320 0 -2.402824 0 -0.86170235 6.1550233 471.02943
330 0 -2.5964265 0 -2.4563494 5.5893601 473.87197
340 0 -2.857458 0 -2.8325789 3.9156904 478.37268
350 0 -2.923244 0 -2.9056267 3.3461026 481.81668
360 0 -2.9355414 0 -2.924236 3.2437289 484.05209
370 0 -2.9486011 0 -2.9405396 2.9295065 487.64545
380 0 -2.9695687 0 -2.9616077 2.5116249 491.53648
390 0 -2.991356 0 -2.9786736 2.2788393 491.056
400 0 -3.0098108 0 -2.9963408 2.0798685 490.87751
410 0 -3.0142937 0 -3.0017605 2.0015139 491.52711
417 0 -3.0148998 0 -3.0024932 1.9909706 492.48053
Loop time of 0.0114038 on 4 procs for 104 steps with 420 atoms
Minimization stats:
Stopping criterion = energy tolerance
Energy initial, next-to-last, final =
5.33410533222 -3.00249023582 -3.00249317367
Force two-norm initial, final = 3147.64 2.97401
Force max component initial, final = 1384.36 0.679769
Final line search alpha, max atom move = 0.14124 0.0960107
Iterations, force evaluations = 104 200
Pair time (%) = 0.00513309 (45.0121)
Neigh time (%) = 0.000885248 (7.76275)
Comm time (%) = 0.00244027 (21.3988)
Outpt time (%) = 0.000134349 (1.17811)
Other time (%) = 0.00281084 (24.6482)
Nlocal: 105 ave 121 max 89 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost: 93.5 ave 101 max 86 min
Histogram: 1 1 0 0 0 0 0 0 1 1
Neighs: 936 ave 1121 max 741 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 3744
Ave neighs/atom = 8.91429
Neighbor list builds = 27
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:168)
Memory usage per processor = 3.60141 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
417 0 -3.0148998 0 -2.4816986 1.9918498 492.26314
420 0 -2.9209943 0 -2.7871779 2.8201475 492.26417
430 0 -2.9210322 0 -2.8866221 3.0115293 492.22119
440 0 -2.930174 0 -2.9072946 3.0289241 491.74253
450 0 -2.9423694 0 -2.9251127 3.0269322 491.55578
460 0 -2.9595882 0 -2.9424058 2.8769376 491.29122
470 0 -2.9716874 0 -2.9531385 2.7820875 491.71167
480 0 -2.9967793 0 -2.9798492 2.5135722 493.20335
490 0 -3.0077594 0 -2.9927399 2.3652753 495.90598
500 0 -3.0156527 0 -3.0064227 2.2002124 502.94121
510 0 -3.0389075 0 -3.0316863 1.8518803 512.1298
520 0 -3.0533374 0 -3.0444153 1.6968184 511.35747
530 0 -3.0643133 0 -3.0573978 1.5165159 516.34223
540 0 -3.0958216 0 -3.0905446 1.0627598 519.02979
550 0 -3.1051578 0 -3.1009512 1.0050567 517.17039
560 0 -3.1119271 0 -3.1069923 0.92711525 515.78315
570 0 -3.114104 0 -3.1090684 0.9237051 515.34157
580 0 -3.114576 0 -3.1094219 0.9181339 515.34157
590 0 -3.114722 0 -3.1095528 0.90665975 515.99746
600 0 -3.1149189 0 -3.1096744 0.88783587 515.99746
605 0 -3.1149612 0 -3.1097106 0.88187936 515.99746
Loop time of 0.0219879 on 4 procs for 188 steps with 420 atoms
Minimization stats:
Stopping criterion = linesearch alpha is zero
Energy initial, next-to-last, final =
-2.48169863396 -3.10971061979 -3.10971061979
Force two-norm initial, final = 470.636 1.194
Force max component initial, final = 222.162 0.376608
Final line search alpha, max atom move = 2.92234e-06 1.10058e-06
Iterations, force evaluations = 188 401
Pair time (%) = 0.0100392 (45.6579)
Neigh time (%) = 0.00125176 (5.69293)
Comm time (%) = 0.00509804 (23.1857)
Outpt time (%) = 0.000276268 (1.25645)
Other time (%) = 0.00532264 (24.2071)
Nlocal: 105 ave 125 max 84 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost: 94.25 ave 104 max 84 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs: 895.75 ave 1159 max 648 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 3583
Ave neighs/atom = 8.53095
Neighbor list builds = 38
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:168)
Memory usage per processor = 3.60141 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
605 0 -3.1149612 0 -2.7562264 0.88153856 516.19694
610 0 -3.0480145 0 -3.0046036 1.5377628 516.18952
620 0 -3.0581364 0 -3.0393996 1.5790644 516.23694
630 0 -3.058957 0 -3.0461523 1.6279637 515.82575
640 0 -3.0608654 0 -3.0476936 1.631809 515.82575
650 0 -3.059954 0 -3.0488507 1.7016953 514.58992
660 0 -3.0601043 0 -3.0495387 1.7749452 513.2301
670 0 -3.0600329 0 -3.0503272 1.8525614 512.87295
680 0 -3.0618342 0 -3.0532875 1.9461671 512.7735
690 0 -3.0681709 0 -3.0588644 1.8339583 513.83989
700 0 -3.0723671 0 -3.0624663 1.7080165 515.99424
710 0 -3.0738836 0 -3.0635305 1.6674853 516.40455
720 0 -3.0744809 0 -3.0640016 1.6430059 516.40455
729 0 -3.074692 0 -3.0641622 1.6351234 517.12194
Loop time of 0.0148388 on 4 procs for 124 steps with 420 atoms
Minimization stats:
Stopping criterion = linesearch alpha is zero
Energy initial, next-to-last, final =
-2.75622643697 -3.06416218566 -3.06416218566
Force two-norm initial, final = 387.971 1.75423
Force max component initial, final = 226.888 0.425447
Final line search alpha, max atom move = 9.47831e-07 4.03252e-07
Iterations, force evaluations = 124 275
Pair time (%) = 0.00679851 (45.8159)
Neigh time (%) = 0.000516832 (3.48299)
Comm time (%) = 0.00378418 (25.502)
Outpt time (%) = 0.000156999 (1.05803)
Other time (%) = 0.00358224 (24.1411)
Nlocal: 105 ave 131 max 78 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost: 97.25 ave 110 max 84 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs: 900.25 ave 1197 max 607 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 3601
Ave neighs/atom = 8.57381
Neighbor list builds = 16
Dangerous builds = 0
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