forked from lijiext/lammps
385 lines
17 KiB
Groff
385 lines
17 KiB
Groff
LAMMPS (5 Oct 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 = 1.79026 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press Volume
|
|
0 0 -3.1727576 0 -3.1727576 -1.5980059 444.44898
|
|
10 0 -3.1820434 0 -3.1820434 -1.1317017 440.97368
|
|
20 0 -3.1892762 0 -3.1892762 -0.875018 437.63427
|
|
30 0 -3.1906231 0 -3.1906231 -0.77012131 437.63427
|
|
38 0 -3.1909329 0 -3.1909329 -0.6923326 437.63427
|
|
Loop time of 0.094756 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 (%) = 0.00653839 (6.90024)
|
|
Neigh time (%) = 0.000114501 (0.120837)
|
|
Comm time (%) = 0.0441855 (46.6308)
|
|
Outpt time (%) = 0.00459665 (4.85104)
|
|
Other time (%) = 0.0393209 (41.497)
|
|
|
|
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 890 min
|
|
Histogram: 2 0 0 0 0 0 0 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 = 1.79026 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press Volume
|
|
38 0 -3.1909329 0 -2.1718641 -0.69556621 435.59976
|
|
40 0 -3.169091 0 -2.8877594 -0.46675955 435.59973
|
|
50 0 -3.1711852 0 -3.1696057 -0.33713462 435.60143
|
|
60 0 -3.1780204 0 -3.1769046 -0.33322968 435.79292
|
|
70 0 -3.1800811 0 -3.1793038 -0.26556467 435.79292
|
|
80 0 -3.1809088 0 -3.1801828 -0.19926217 435.79292
|
|
90 0 -3.1811924 0 -3.1805002 -0.14442628 434.68835
|
|
100 0 -3.1812635 0 -3.1805822 -0.12227185 434.68835
|
|
103 0 -3.1812545 0 -3.180591 -0.12009024 434.68835
|
|
Loop time of 0.153263 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 (%) = 0.00942087 (6.14687)
|
|
Neigh time (%) = 0.000219643 (0.143311)
|
|
Comm time (%) = 0.0622451 (40.6132)
|
|
Outpt time (%) = 0.0109102 (7.11862)
|
|
Other time (%) = 0.0704672 (45.978)
|
|
|
|
Nlocal: 105 ave 112 max 100 min
|
|
Histogram: 2 0 0 0 0 0 1 0 0 1
|
|
Nghost: 87 ave 89 max 83 min
|
|
Histogram: 1 0 0 0 0 0 1 0 0 2
|
|
Neighs: 896.5 ave 1006 max 797 min
|
|
Histogram: 2 0 0 0 0 0 0 0 1 1
|
|
|
|
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 = 1.79034 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press Volume
|
|
103 0 -3.1812545 0 -0.21951029 -0.1202861 433.98055
|
|
110 0 -2.9284097 0 -2.6466557 2.0617709 433.9793
|
|
120 0 -3.0511214 0 -3.0267128 1.4983726 433.97719
|
|
130 0 -3.0919408 0 -3.0831141 1.2624464 434.23068
|
|
140 0 -3.1001312 0 -3.0930458 1.209277 434.23068
|
|
150 0 -3.102631 0 -3.0950311 1.2237232 434.73394
|
|
160 0 -3.1037978 0 -3.09648 1.3260564 431.60915
|
|
170 0 -3.1041785 0 -3.0969724 1.3941622 431.60915
|
|
180 0 -3.1042622 0 -3.0971039 1.4149115 431.60915
|
|
186 0 -3.1042077 0 -3.0971259 1.4187834 431.60915
|
|
Loop time of 0.202414 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 (%) = 0.0123953 (6.12371)
|
|
Neigh time (%) = 0.00048691 (0.240551)
|
|
Comm time (%) = 0.0834513 (41.2279)
|
|
Outpt time (%) = 0.0124102 (6.13107)
|
|
Other time (%) = 0.0936707 (46.2767)
|
|
|
|
Nlocal: 105 ave 110 max 99 min
|
|
Histogram: 1 1 0 0 0 0 0 0 0 2
|
|
Nghost: 95 ave 96 max 93 min
|
|
Histogram: 1 0 0 0 0 0 1 0 0 2
|
|
Neighs: 910.5 ave 990 max 829 min
|
|
Histogram: 2 0 0 0 0 0 0 0 0 2
|
|
|
|
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 = 1.79034 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press Volume
|
|
186 0 -3.1042077 0 1.9876467 1.4209266 430.95816
|
|
190 0 -2.7684954 0 -1.1554028 4.1104961 430.51479
|
|
200 0 -2.7738026 0 -2.6431045 4.5613937 435.03877
|
|
210 0 -2.892911 0 -2.863976 3.765261 442.55285
|
|
220 0 -2.9428319 0 -2.9275563 3.3111711 447.69227
|
|
230 0 -2.9566576 0 -2.9427828 3.183237 451.95964
|
|
240 0 -2.9622154 0 -2.9537038 3.0997525 453.12625
|
|
250 0 -2.9685121 0 -2.9588966 3.0016498 455.11967
|
|
260 0 -2.9851957 0 -2.9793281 2.7575287 455.75205
|
|
270 0 -3.0137593 0 -3.0035449 2.449694 453.80579
|
|
280 0 -3.0182039 0 -3.0121893 2.3442266 454.59869
|
|
290 0 -3.0271401 0 -3.0194953 2.053625 459.16264
|
|
300 0 -3.0332671 0 -3.0255652 2.059571 459.16264
|
|
310 0 -3.0346445 0 -3.0270706 2.0755976 456.56027
|
|
320 0 -3.0355796 0 -3.0277669 2.0482597 456.56027
|
|
330 0 -3.0359691 0 -3.0280778 2.0154636 456.56027
|
|
340 0 -3.0358963 0 -3.0281771 1.9966785 456.56027
|
|
350 0 -3.0359324 0 -3.0282261 1.9824739 456.56027
|
|
Loop time of 0.391929 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 0.605548
|
|
Gradient inf-norm init/final= 1037.31 0.149724
|
|
Iterations = 164
|
|
Force evaluations = 579
|
|
|
|
Pair time (%) = 0.0248877 (6.35006)
|
|
Neigh time (%) = 0.00115705 (0.295218)
|
|
Comm time (%) = 0.164186 (41.8918)
|
|
Outpt time (%) = 0.0245425 (6.26196)
|
|
Other time (%) = 0.177156 (45.201)
|
|
|
|
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 853 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 = 1.79038 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press Volume
|
|
350 0 -3.0359324 0 6.9766773 1.9786928 457.43272
|
|
360 0 -2.335093 0 -1.5707757 7.5510255 457.43998
|
|
370 0 -2.5599881 0 -2.4347597 6.4272915 457.91764
|
|
380 0 -2.7844215 0 -2.7584649 4.9001975 463.20184
|
|
390 0 -2.8656166 0 -2.8440742 4.2220787 464.98354
|
|
400 0 -2.9109956 0 -2.8923852 3.609659 468.48088
|
|
410 0 -2.9467505 0 -2.9334194 3.2108178 471.50864
|
|
420 0 -2.9744266 0 -2.9577148 3.1040552 470.74252
|
|
430 0 -2.9926466 0 -2.9736421 2.954598 471.59623
|
|
440 0 -2.9975379 0 -2.9801201 2.8913452 471.28684
|
|
450 0 -2.9996147 0 -2.9820225 2.8472573 472.36037
|
|
460 0 -2.9987772 0 -2.9829659 2.8129364 472.36037
|
|
470 0 -2.9988242 0 -2.984577 2.645832 473.75442
|
|
480 0 -3.0028611 0 -2.9903017 2.3005134 478.93214
|
|
490 0 -3.0065053 0 -2.994241 2.1434534 481.91632
|
|
500 0 -3.0101863 0 -2.997213 1.9981452 484.51804
|
|
510 0 -3.0141308 0 -3.0026782 1.8875017 486.09135
|
|
520 0 -3.016887 0 -3.0072286 1.8425613 486.25796
|
|
530 0 -3.0268257 0 -3.0179688 1.7806625 488.6896
|
|
540 0 -3.0327843 0 -3.0231488 1.7139694 488.6896
|
|
550 0 -3.0367114 0 -3.0272129 1.6635813 490.88644
|
|
560 0 -3.0416842 0 -3.0327314 1.6227923 491.57531
|
|
570 0 -3.0427518 0 -3.0338239 1.6110728 491.67857
|
|
580 0 -3.0441228 0 -3.0350202 1.5954365 490.32292
|
|
590 0 -3.0451747 0 -3.0365103 1.5821495 489.47103
|
|
600 0 -3.0459148 0 -3.0370886 1.5554566 489.47103
|
|
610 0 -3.0467598 0 -3.0376733 1.5248062 489.47103
|
|
620 0 -3.0478594 0 -3.0383087 1.4861327 491.72302
|
|
630 0 -3.049164 0 -3.0394832 1.4414188 492.07812
|
|
Loop time of 0.674521 on 4 procs for 280 steps with 420 atoms
|
|
|
|
Minimization stats:
|
|
E initial, next-to-last, final = 6.97668 -3.03933 -3.03948
|
|
Gradient 2-norm init/final= 3559.61 5.36456
|
|
Gradient inf-norm init/final= 1438.88 1.92793
|
|
Iterations = 280
|
|
Force evaluations = 1001
|
|
|
|
Pair time (%) = 0.0431358 (6.39503)
|
|
Neigh time (%) = 0.00209999 (0.311331)
|
|
Comm time (%) = 0.280983 (41.6567)
|
|
Outpt time (%) = 0.0425317 (6.30547)
|
|
Other time (%) = 0.30577 (45.3314)
|
|
|
|
Nlocal: 105 ave 121 max 91 min
|
|
Histogram: 2 0 0 0 0 0 0 0 1 1
|
|
Nghost: 92.5 ave 100 max 85 min
|
|
Histogram: 1 1 0 0 0 0 0 0 1 1
|
|
Neighs: 926.25 ave 1120 max 713 min
|
|
Histogram: 1 1 0 0 0 0 0 0 0 2
|
|
|
|
Total # of neighbors = 3705
|
|
Ave neighs/atom = 8.82143
|
|
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 = 1.79085 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press Volume
|
|
630 0 -3.049164 0 -2.6055395 1.4407137 492.31894
|
|
640 0 -2.9649975 0 -2.9343234 2.3582078 492.33219
|
|
650 0 -2.9752101 0 -2.9533487 2.332525 492.9171
|
|
660 0 -2.9831117 0 -2.9657992 2.3325621 491.8941
|
|
670 0 -2.9882854 0 -2.973258 2.3854087 491.08948
|
|
680 0 -2.9949851 0 -2.9787092 2.3588144 490.19902
|
|
690 0 -3.0018179 0 -2.9844849 2.3054542 489.23828
|
|
700 0 -3.0037328 0 -2.9866112 2.2732947 489.64495
|
|
710 0 -3.0036981 0 -2.9872548 2.2790001 489.64495
|
|
720 0 -3.0037586 0 -2.9874991 2.2976654 489.14253
|
|
730 0 -3.003966 0 -2.9876811 2.3010688 489.14253
|
|
740 0 -3.0042756 0 -2.9878462 2.3085029 489.14253
|
|
750 0 -3.0042803 0 -2.9882934 2.3139843 488.81187
|
|
760 0 -3.0045102 0 -2.9884423 2.311861 488.51868
|
|
770 0 -3.0045801 0 -2.9885408 2.3084529 488.51868
|
|
777 0 -3.0047746 0 -2.9886028 2.3027508 488.51868
|
|
Loop time of 0.344638 on 4 procs for 147 steps with 420 atoms
|
|
|
|
Minimization stats:
|
|
E initial, next-to-last, final = -2.60554 -2.9886 -2.9886
|
|
Gradient 2-norm init/final= 417.28 0.769176
|
|
Gradient inf-norm init/final= 169.788 0.25824
|
|
Iterations = 147
|
|
Force evaluations = 497
|
|
|
|
Pair time (%) = 0.0215644 (6.25711)
|
|
Neigh time (%) = 0.000649095 (0.188341)
|
|
Comm time (%) = 0.137008 (39.7542)
|
|
Outpt time (%) = 0.0195079 (5.66042)
|
|
Other time (%) = 0.165909 (48.1399)
|
|
|
|
Nlocal: 105 ave 121 max 88 min
|
|
Histogram: 1 1 0 0 0 0 0 0 1 1
|
|
Nghost: 93.75 ave 102 max 84 min
|
|
Histogram: 1 0 1 0 0 0 0 0 1 1
|
|
Neighs: 952.75 ave 1150 max 759 min
|
|
Histogram: 2 0 0 0 0 0 0 0 0 2
|
|
|
|
Total # of neighbors = 3811
|
|
Ave neighs/atom = 9.07381
|
|
Neighbor list builds = 13
|
|
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 = 1.79085 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press Volume
|
|
777 0 -3.0047746 0 -2.4275389 2.30245 488.58251
|
|
780 0 -2.8947662 0 -2.7648906 3.2760992 488.58313
|
|
790 0 -2.8922178 0 -2.8552572 3.4749184 488.9907
|
|
800 0 -2.8997038 0 -2.8712066 3.4796289 489.36909
|
|
810 0 -2.902176 0 -2.8782065 3.4881184 489.89618
|
|
820 0 -2.9099852 0 -2.8915034 3.3342713 494.333
|
|
830 0 -2.9249749 0 -2.9075095 3.0348623 503.7551
|
|
840 0 -2.9421895 0 -2.9248611 2.5885038 511.66066
|
|
850 0 -2.9705134 0 -2.9566027 2.1604402 512.29096
|
|
860 0 -2.983166 0 -2.9715288 2.0550965 512.09303
|
|
870 0 -3.0022956 0 -2.9944909 2.0352125 509.02455
|
|
880 0 -3.0257602 0 -3.018125 1.8448712 510.86529
|
|
890 0 -3.0342452 0 -3.0255002 1.761039 510.97044
|
|
900 0 -3.0406548 0 -3.0316303 1.6443602 513.37976
|
|
910 0 -3.0517632 0 -3.0426532 1.4576879 514.63201
|
|
920 0 -3.0637404 0 -3.0545929 1.3334284 515.50851
|
|
930 0 -3.0683969 0 -3.0596546 1.3370449 515.29221
|
|
940 0 -3.0723501 0 -3.0632848 1.3237846 515.11444
|
|
950 0 -3.0738054 0 -3.0651295 1.3308782 515.95396
|
|
960 0 -3.0747293 0 -3.0657364 1.3207014 515.95396
|
|
970 0 -3.0750994 0 -3.0660707 1.3073068 516.11446
|
|
980 0 -3.0751645 0 -3.0661973 1.3050625 516.11446
|
|
985 0 -3.0751453 0 -3.0662144 1.3067705 516.11446
|
|
Loop time of 0.52644 on 4 procs for 208 steps with 420 atoms
|
|
|
|
Minimization stats:
|
|
E initial, next-to-last, final = -2.42754 -3.06621 -3.06621
|
|
Gradient 2-norm init/final= 483.567 0.68513
|
|
Gradient inf-norm init/final= 212.61 0.339518
|
|
Iterations = 208
|
|
Force evaluations = 766
|
|
|
|
Pair time (%) = 0.032939 (6.25692)
|
|
Neigh time (%) = 0.00182986 (0.347592)
|
|
Comm time (%) = 0.208423 (39.5911)
|
|
Outpt time (%) = 0.0287147 (5.45451)
|
|
Other time (%) = 0.254533 (48.3499)
|
|
|
|
Nlocal: 105 ave 128 max 80 min
|
|
Histogram: 1 1 0 0 0 0 0 0 0 2
|
|
Nghost: 94 ave 108 max 81 min
|
|
Histogram: 2 0 0 0 0 0 0 0 1 1
|
|
Neighs: 894.75 ave 1160 max 631 min
|
|
Histogram: 2 0 0 0 0 0 0 0 0 2
|
|
|
|
Total # of neighbors = 3579
|
|
Ave neighs/atom = 8.52143
|
|
Neighbor list builds = 38
|
|
Dangerous builds = 0
|