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lammps/examples/indent/log.indent.min.22Jun07.linux.1
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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)
1 by 1 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 = 1.90811 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 0.083943 on 1 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 (%) = 0.062235 (74.1396)
Neigh time (%) = 0.000978 (1.16508)
Comm time (%) = 0.001545 (1.84053)
Outpt time (%) = 0.006357 (7.573)
Other time (%) = 0.012828 (15.2818)
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 = 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 = 1.90811 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 0.130711 on 1 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 (%) = 0.089035 (68.1159)
Neigh time (%) = 0.002389 (1.8277)
Comm time (%) = 0.002298 (1.75808)
Outpt time (%) = 0.015673 (11.9906)
Other time (%) = 0.021316 (16.3077)
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: 3586 ave 3586 max 3586 min
Histogram: 1 0 0 0 0 0 0 0 0 0
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 = 1.90811 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 0.174012 on 1 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 (%) = 0.119678 (68.7757)
Neigh time (%) = 0.005353 (3.07622)
Comm time (%) = 0.003228 (1.85504)
Outpt time (%) = 0.017629 (10.1309)
Other time (%) = 0.028124 (16.1621)
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: 3642 ave 3642 max 3642 min
Histogram: 1 0 0 0 0 0 0 0 0 0
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 = 1.90811 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 0.364823 on 1 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 0.149722
Iterations = 164
Force evaluations = 579
Pair time (%) = 0.254752 (69.8289)
Neigh time (%) = 0.012437 (3.40905)
Comm time (%) = 0.007036 (1.92861)
Outpt time (%) = 0.035757 (9.80119)
Other time (%) = 0.054841 (15.0322)
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 109 ave 109 max 109 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3789 ave 3789 max 3789 min
Histogram: 1 0 0 0 0 0 0 0 0 0
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 = 1.90811 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 8.8885568 259.07026
370 0 -2.5599881 0 -2.4347598 7.565773 259.34078
380 0 -2.7844216 0 -2.7584649 5.7681809 262.33347
390 0 -2.8656166 0 -2.8440742 4.9699456 263.34254
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 3.6538839 266.60412
430 0 -2.9926459 0 -2.9736415 3.4779579 267.0876
440 0 -2.9975444 0 -2.9801207 3.4033949 266.91222
450 0 -2.9996115 0 -2.9820253 3.3516145 267.52149
460 0 -2.99873 0 -2.9829304 3.3110697 267.52149
470 0 -2.9987502 0 -2.984601 3.1122612 268.31993
480 0 -3.0028144 0 -2.990299 2.7066551 271.25603
490 0 -3.0064815 0 -2.9941922 2.5269217 272.94586
500 0 -3.0096474 0 -2.9965356 2.3795554 274.42313
510 0 -3.0123415 0 -2.999981 2.2773683 275.06513
520 0 -3.0153983 0 -3.0059828 2.2054397 275.17639
530 0 -3.0265326 0 -3.0171295 2.0959919 276.89139
540 0 -3.0324549 0 -3.0227829 2.0207038 276.89139
550 0 -3.0338293 0 -3.0240046 1.9861902 277.47265
560 0 -3.0373141 0 -3.027647 1.8982732 278.61063
570 0 -3.0418824 0 -3.0325541 1.8690028 278.55645
580 0 -3.0429662 0 -3.0340728 1.8795056 278.36003
590 0 -3.0447406 0 -3.0359543 1.8652644 277.68832
600 0 -3.045522 0 -3.0368802 1.8599157 277.68832
610 0 -3.0461885 0 -3.0374215 1.8228959 277.68832
620 0 -3.0469853 0 -3.0377678 1.7959291 277.9626
630 0 -3.0480444 0 -3.038612 1.7335705 278.37443
631 0 -3.0484588 0 -3.0387787 1.724502 278.37443
Loop time of 0.627039 on 1 procs for 281 steps with 420 atoms
Minimization stats:
E initial, next-to-last, final = 6.97668 -3.03861 -3.03878
Gradient 2-norm init/final= 3559.61 6.9459
Gradient inf-norm init/final= 1438.88 2.75216
Iterations = 281
Force evaluations = 1000
Pair time (%) = 0.440883 (70.3119)
Neigh time (%) = 0.02191 (3.4942)
Comm time (%) = 0.012146 (1.93704)
Outpt time (%) = 0.060133 (9.58999)
Other time (%) = 0.091967 (14.6669)
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 115 ave 115 max 115 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3702 ave 3702 max 3702 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3702
Ave neighs/atom = 8.81429
Neighbor list builds = 43
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 = 1.90811 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
631 0 -3.0484588 0 -2.604481 1.7235776 278.52373
640 0 -2.9643579 0 -2.928693 2.785548 278.5501
650 0 -2.9743774 0 -2.9520339 2.7702732 278.80038
660 0 -2.9814575 0 -2.9643711 2.777993 278.70742
670 0 -2.9873942 0 -2.9725414 2.8285795 277.74776
680 0 -2.9939115 0 -2.9787385 2.8153784 277.37112
690 0 -3.0030163 0 -2.9852712 2.7060285 277.07917
700 0 -3.0038477 0 -2.9869319 2.6884535 277.07917
710 0 -3.0038815 0 -2.9874213 2.6896219 277.07917
720 0 -3.0038761 0 -2.9875543 2.701217 277.07917
730 0 -3.003858 0 -2.9875861 2.7091036 277.07917
740 0 -3.00415 0 -2.987852 2.7243361 276.81523
750 0 -3.0041764 0 -2.9882589 2.7318353 276.72141
760 0 -3.0044009 0 -2.9883898 2.7254417 276.72141
770 0 -3.0045687 0 -2.9885435 2.7179258 276.72141
780 0 -3.00483 0 -2.988598 2.7038145 276.72141
784 0 -3.0048523 0 -2.9886088 2.7008904 276.72141
Loop time of 0.341197 on 1 procs for 153 steps with 420 atoms
Minimization stats:
E initial, next-to-last, final = -2.60448 -2.98861 -2.98861
Gradient 2-norm init/final= 419.523 0.776857
Gradient inf-norm init/final= 175.55 0.266814
Iterations = 153
Force evaluations = 523
Pair time (%) = 0.228625 (67.0067)
Neigh time (%) = 0.006238 (1.82827)
Comm time (%) = 0.006256 (1.83354)
Outpt time (%) = 0.050744 (14.8723)
Other time (%) = 0.049334 (14.4591)
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 115 ave 115 max 115 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3810 ave 3810 max 3810 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3810
Ave neighs/atom = 9.07143
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 = 1.90811 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
784 0 -3.0048523 0 -2.4268246 2.7001678 276.79547
790 0 -2.8807915 0 -2.8212034 4.0892175 276.79878
800 0 -2.8950546 0 -2.8611291 4.082591 277.02332
810 0 -2.9005828 0 -2.8735631 4.0937007 277.23062
820 0 -2.9033388 0 -2.880864 4.0724241 277.48631
830 0 -2.9144679 0 -2.896527 3.8087147 281.95887
840 0 -2.9296668 0 -2.9129029 3.4437246 286.37863
850 0 -2.9523068 0 -2.9344645 2.7938894 290.46463
860 0 -2.9752409 0 -2.9623271 2.4497341 291.16741
870 0 -2.9878386 0 -2.9774613 2.3988152 288.45049
880 0 -3.0168937 0 -3.0094002 2.2534858 289.05328
890 0 -3.0298392 0 -3.0215958 2.118575 289.37008
900 0 -3.0361898 0 -3.0276031 2.0386889 289.68806
910 0 -3.0444205 0 -3.035322 1.8601706 291.35702
920 0 -3.0593366 0 -3.0505717 1.6181397 291.67077
930 0 -3.0654752 0 -3.0565939 1.571603 292.044
940 0 -3.0712476 0 -3.0620886 1.5718668 291.77651
950 0 -3.0727487 0 -3.0641228 1.5614938 291.98714
960 0 -3.0743601 0 -3.0655064 1.560509 292.20323
970 0 -3.0748867 0 -3.0659016 1.5496073 292.20323
980 0 -3.0752084 0 -3.0661516 1.5372769 292.25778
990 0 -3.0751243 0 -3.0662155 1.5394404 292.25778
991 0 -3.075136 0 -3.0662166 1.5393777 292.25778
Loop time of 0.470478 on 1 procs for 207 steps with 420 atoms
Minimization stats:
E initial, next-to-last, final = -2.42682 -3.06622 -3.06622
Gradient 2-norm init/final= 483.942 0.629476
Gradient inf-norm init/final= 212.858 0.27039
Iterations = 207
Force evaluations = 759
Pair time (%) = 0.325699 (69.2273)
Neigh time (%) = 0.01922 (4.08521)
Comm time (%) = 0.009439 (2.00626)
Outpt time (%) = 0.046274 (9.83553)
Other time (%) = 0.069846 (14.8458)
Nlocal: 420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 120 ave 120 max 120 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3579 ave 3579 max 3579 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3579
Ave neighs/atom = 8.52143
Neighbor list builds = 38
Dangerous builds = 0
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