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lammps/examples/indent/log.indent.min.22Jan08.linux.1
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LAMMPS (22 Jan 2008)
# 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 = 2.13877 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 0.0332251 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 (%) = 0.0271435 (81.6958)
Neigh time (%) = 0.00029707 (0.894113)
Comm time (%) = 0.000262022 (0.788628)
Outpt time (%) = 0.00231719 (6.97422)
Other time (%) = 0.0032053 (9.64723)
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 = 2.13877 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 0.0514102 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 (%) = 0.0386546 (75.1885)
Neigh time (%) = 0.000748396 (1.45573)
Comm time (%) = 0.000388145 (0.754997)
Outpt time (%) = 0.0052855 (10.281)
Other time (%) = 0.00633359 (12.3197)
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 = 2.13877 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 0.0678358 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 (%) = 0.0514042 (75.7774)
Neigh time (%) = 0.00167418 (2.46798)
Comm time (%) = 0.000550032 (0.810828)
Outpt time (%) = 0.00602508 (8.88185)
Other time (%) = 0.00818229 (12.0619)
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 = 2.13877 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 0.141067 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 0.605548
Gradient inf-norm init/final= 1037.31 0.149721
Iterations = 164
Force evaluations = 579
Pair time (%) = 0.107919 (76.5017)
Neigh time (%) = 0.00395179 (2.80135)
Comm time (%) = 0.00117111 (0.830181)
Outpt time (%) = 0.0119934 (8.50192)
Other time (%) = 0.016032 (11.3648)
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 = 2.13877 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 7.5510257 457.43998
370 0 -2.5599881 0 -2.4347598 6.4272916 457.91764
380 0 -2.7844216 0 -2.7584649 4.9001971 463.20184
390 0 -2.8656166 0 -2.8440742 4.2220788 464.98354
400 0 -2.9109956 0 -2.8923852 3.6096589 468.48088
410 0 -2.9467505 0 -2.9334194 3.210818 471.50863
420 0 -2.9744267 0 -2.9577148 3.1040552 470.74251
430 0 -2.9926456 0 -2.9736412 2.9546044 471.59618
440 0 -2.9975451 0 -2.9801205 2.8912377 471.28646
450 0 -2.9996109 0 -2.9820253 2.8472599 472.36332
460 0 -2.9987284 0 -2.9829306 2.8127874 472.36332
470 0 -2.9987247 0 -2.9846006 2.6439865 473.77264
480 0 -3.002881 0 -2.9903844 2.3001851 478.94935
490 0 -3.0065806 0 -2.9942666 2.1491834 481.91432
500 0 -3.0095236 0 -2.9964104 2.0319452 484.64425
510 0 -3.0114745 0 -2.9990245 1.9606412 485.51456
520 0 -3.0120857 0 -3.0020722 1.9278832 485.273
530 0 -3.0221073 0 -3.0141559 1.8289206 487.68636
540 0 -3.0307927 0 -3.0222342 1.7165806 489.75746
550 0 -3.0387697 0 -3.0286577 1.6073926 490.88326
560 0 -3.0423031 0 -3.0330395 1.586802 491.73724
570 0 -3.043509 0 -3.0343313 1.5673862 491.73724
580 0 -3.0440104 0 -3.0348575 1.558385 491.73724
590 0 -3.0439091 0 -3.0353446 1.5465643 490.86256
600 0 -3.0456641 0 -3.0369635 1.5266002 490.36123
610 0 -3.047406 0 -3.0381862 1.4944371 489.9176
620 0 -3.0502537 0 -3.0405998 1.4555164 491.15806
625 0 -3.0521001 0 -3.0423852 1.4492467 491.59747
Loop time of 0.242592 on 1 procs for 275 steps with 420 atoms
Minimization stats:
E initial, next-to-last, final = 6.97668 -3.04203 -3.04239
Gradient 2-norm init/final= 3559.61 9.34801
Gradient inf-norm init/final= 1438.88 3.86075
Iterations = 275
Force evaluations = 1002
Pair time (%) = 0.185928 (76.6423)
Neigh time (%) = 0.0070498 (2.90603)
Comm time (%) = 0.00214314 (0.883435)
Outpt time (%) = 0.0202661 (8.35396)
Other time (%) = 0.027205 (11.2143)
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: 3678 ave 3678 max 3678 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3678
Ave neighs/atom = 8.75714
Neighbor list builds = 44
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 = 2.13885 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
625 0 -3.0521001 0 -2.6498801 1.4488549 491.7304
630 0 -2.9718737 0 -2.9110758 2.2436261 491.72959
640 0 -2.9788109 0 -2.9552133 2.2865455 491.95942
650 0 -2.9876288 0 -2.9678188 2.2441267 492.6284
660 0 -2.9897692 0 -2.9724888 2.2915736 492.03371
670 0 -2.9919535 0 -2.9762524 2.3486047 491.26568
680 0 -2.9958204 0 -2.9792159 2.3471087 490.11049
690 0 -3.0003811 0 -2.9827328 2.2999787 490.21162
700 0 -3.0023138 0 -2.9853549 2.2675318 491.33245
710 0 -3.0027659 0 -2.9867895 2.2883282 491.33245
720 0 -3.0031834 0 -2.9875047 2.3106077 489.42967
730 0 -3.0036556 0 -2.9876211 2.3088756 489.42967
740 0 -3.0038433 0 -2.9876825 2.3055494 489.42967
743 0 -3.0038605 0 -2.9876906 2.3053223 489.42967
Loop time of 0.0952809 on 1 procs for 118 steps with 420 atoms
Minimization stats:
E initial, next-to-last, final = -2.64988 -2.98769 -2.98769
Gradient 2-norm init/final= 391.935 0.735748
Gradient inf-norm init/final= 174.478 0.254377
Iterations = 118
Force evaluations = 392
Pair time (%) = 0.072511 (76.1023)
Neigh time (%) = 0.0017426 (1.82891)
Comm time (%) = 0.000789404 (0.828502)
Outpt time (%) = 0.00900126 (9.44707)
Other time (%) = 0.0112367 (11.7932)
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: 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 = 11
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 = 2.13885 Mbytes
Step Temp E_pair E_mol TotEng Press Volume
743 0 -3.0038605 0 -2.4096618 2.3078479 488.89405
750 0 -2.8899993 0 -2.8291939 3.4288679 488.89459
760 0 -2.8929447 0 -2.8576475 3.4739485 489.19553
770 0 -2.8951789 0 -2.8655275 3.4824252 489.19553
780 0 -2.8954908 0 -2.8692017 3.5158206 489.53759
790 0 -2.8987436 0 -2.8799874 3.417111 498.10919
800 0 -2.9103982 0 -2.8925867 3.1813363 505.60533
810 0 -2.923822 0 -2.9049543 2.7634162 510.69079
820 0 -2.9690464 0 -2.959277 2.1615844 511.87122
830 0 -3.0137954 0 -3.0063127 1.9411075 511.76042
840 0 -3.0263936 0 -3.018511 1.8625841 511.33281
850 0 -3.0332313 0 -3.0246203 1.785449 510.58928
860 0 -3.0400639 0 -3.0311608 1.660562 511.39199
870 0 -3.0490546 0 -3.0399986 1.5037912 513.99632
880 0 -3.0640791 0 -3.0552023 1.3477777 514.73114
890 0 -3.0696238 0 -3.0605878 1.3338106 514.97796
900 0 -3.072344 0 -3.0631492 1.3146094 515.21041
910 0 -3.0725478 0 -3.0638124 1.3020946 515.21041
920 0 -3.0733416 0 -3.0644345 1.2853311 516.14828
930 0 -3.0748377 0 -3.0658391 1.3067919 516.24534
940 0 -3.0750618 0 -3.066135 1.3077775 516.24534
950 0 -3.075108 0 -3.066207 1.3119176 516.24534
953 0 -3.0751175 0 -3.0662144 1.3125012 516.24534
Loop time of 0.181291 on 1 procs for 210 steps with 420 atoms
Minimization stats:
E initial, next-to-last, final = -2.40966 -3.06621 -3.06621
Gradient 2-norm init/final= 493.48 0.611378
Gradient inf-norm init/final= 186.721 0.300913
Iterations = 210
Force evaluations = 750
Pair time (%) = 0.13778 (75.9992)
Neigh time (%) = 0.00535512 (2.95388)
Comm time (%) = 0.00162768 (0.897829)
Outpt time (%) = 0.0157762 (8.70211)
Other time (%) = 0.0207524 (11.447)
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: 3581 ave 3581 max 3581 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3581
Ave neighs/atom = 8.52619
Neighbor list builds = 34
Dangerous builds = 0
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