7
lattice fcc 3.615 origin 0.25 0.25 0.25
8
Lattice spacing in x,y,z = 3.615 3.615 3.615
9
region mdRegion block 0 $L -3 3 -3 3
10
region mdRegion block 0 16 -3 3 -3 3
13
Created orthogonal box = (0 -10.845 -10.845) to (57.84 10.845 10.845)
14
4 by 1 by 1 MPI processor grid
16
create_atoms 1 region mdRegion
19
group internal region mdRegion
20
2304 atoms in group internal
21
# specify inter-atomic potential
23
pair_coeff * * ../../../../potentials/Cu_u3.eam
24
# specify neighbor/re-neighboring parameters
26
#neigh_modify every 10 delay 0 check no
27
neigh_modify delay 10000 check no
28
min_modify line quadratic
29
minimize 1.e-10 1.e-10 100000 1000000
30
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
31
Setting up minimization ...
32
Memory usage per processor = 2.95316 Mbytes
33
Step Temp E_pair E_mol TotEng Press
34
0 0 -8156.16 0 -8156.16 -0.027860375
35
1 0 -8156.16 0 -8156.16 -0.027860375
36
Loop time of 0.00680125 on 4 procs for 1 steps with 2304 atoms
39
Stopping criterion = energy tolerance
40
Energy initial, next-to-last, final =
41
-8156.16000524 -8156.16000524 -8156.16000524
42
Force two-norm initial, final = 8.48911e-13 8.39584e-13
43
Force max component initial, final = 3.2252e-14 3.01703e-14
44
Final line search alpha, max atom move = 1 3.01703e-14
45
Iterations, force evaluations = 1 2
47
Pair time (%) = 0.00625521 (91.9715)
48
Neigh time (%) = 0 (0)
49
Comm time (%) = 0.000327826 (4.82008)
50
Outpt time (%) = 0 (0)
51
Other time (%) = 0.000218213 (3.20842)
53
Nlocal: 576 ave 576 max 576 min
54
Histogram: 4 0 0 0 0 0 0 0 0 0
55
Nghost: 1692 ave 1692 max 1692 min
56
Histogram: 4 0 0 0 0 0 0 0 0 0
57
Neighs: 15552 ave 15600 max 15504 min
58
Histogram: 2 0 0 0 0 0 0 0 0 2
60
Total # of neighbors = 62208
62
Neighbor list builds = 0
64
# ID group atc PhysicsType ParameterFile
65
fix AtC internal atc field
66
ATC: constructing shape function field estimate
68
ATC: peratom PE compute created with ID: 3
69
fix_modify AtC mesh create $E 1 1 mdRegion f p p
70
fix_modify AtC mesh create 8 1 1 mdRegion f p p
71
ATC: created uniform mesh with 36 nodes, 9 unique nodes, and 8 elements
72
fix_modify AtC fields none
73
fix_modify AtC fields add mass_density displacement stress internal_energy eshelby_stress temperature
74
fix_modify AtC gradients add displacement
75
fix_modify AtC set reference_potential_energy
76
#fix_modify AtC hardy_reset 1
79
thermo_style custom step pe ke press lx ly lz
80
fix_modify AtC output consistencyFE 1 text tensor_components
81
ATC: Warning : text output can create _LARGE_ files
82
ATC: output custom names:
85
# NOTE we need to figure out how to output post minimize w/o a "run"
86
# or try to interface with "dump"
87
# this is fine, no integrator is being used
89
# initial before minimization?
92
ATC: computing bond matrix ...........done
93
Memory usage per processor = 23.4019 Mbytes
94
Step PotEng KinEng Press Lx Ly Lz
95
1 -8156.16 0 -0.027860375 57.84 21.69 21.69
96
2 -8156.16 0 -0.027860375 57.84 21.69 21.69
97
Loop time of 0.0255541 on 4 procs for 1 steps with 2304 atoms
99
Pair time (%) = 0.00240105 (9.39598)
100
Neigh time (%) = 0 (0)
101
Comm time (%) = 0.000230432 (0.901741)
102
Outpt time (%) = 0.000131726 (0.515481)
103
Other time (%) = 0.0227908 (89.1868)
105
Nlocal: 576 ave 576 max 576 min
106
Histogram: 4 0 0 0 0 0 0 0 0 0
107
Nghost: 1692 ave 1692 max 1692 min
108
Histogram: 4 0 0 0 0 0 0 0 0 0
109
Neighs: 15552 ave 15678 max 15411 min
110
Histogram: 1 0 0 0 0 2 0 0 0 1
111
FullNghs: 31104 ave 31104 max 31104 min
112
Histogram: 4 0 0 0 0 0 0 0 0 0
114
Total # of neighbors = 124416
116
Neighbor list builds = 0
122
# NOTE this does not generate KE
124
change_box all x scale 1.001 remap
126
orthogonal box = (-0.02892 -10.845 -10.845) to (57.8689 10.845 10.845)
127
minimize 1.e-10 1.e-10 100000 1000000
128
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
129
Setting up minimization ...
130
ATC: computing bond matrix ...........done
131
Memory usage per processor = 24.3939 Mbytes
132
Step PotEng KinEng Press Lx Ly Lz
133
2 -8156.1458 0 -1381.2949 57.89784 21.69 21.69
134
3 -8156.1458 0 -1381.2949 57.89784 21.69 21.69
135
Loop time of 0.00759006 on 4 procs for 1 steps with 2304 atoms
138
Stopping criterion = energy tolerance
139
Energy initial, next-to-last, final =
140
-8156.14582163 -8156.14582163 -8156.14582163
141
Force two-norm initial, final = 1.20171e-12 7.98441e-13
142
Force max component initial, final = 5.47843e-14 2.98234e-14
143
Final line search alpha, max atom move = 1 2.98234e-14
144
Iterations, force evaluations = 1 2
146
Pair time (%) = 0.00667787 (87.9818)
147
Neigh time (%) = 0 (0)
148
Comm time (%) = 0.000374675 (4.93639)
149
Outpt time (%) = 0 (0)
150
Other time (%) = 0.000537515 (7.08183)
152
Nlocal: 576 ave 576 max 576 min
153
Histogram: 4 0 0 0 0 0 0 0 0 0
154
Nghost: 1692 ave 1692 max 1692 min
155
Histogram: 4 0 0 0 0 0 0 0 0 0
156
Neighs: 15552 ave 15597 max 15508 min
157
Histogram: 1 0 0 0 1 1 0 0 0 1
158
FullNghs: 31104 ave 31104 max 31104 min
159
Histogram: 4 0 0 0 0 0 0 0 0 0
161
Total # of neighbors = 124416
163
Neighbor list builds = 0
165
velocity all set 0 0 0
168
ATC: computing bond matrix ...........done
169
Memory usage per processor = 23.4019 Mbytes
170
Step PotEng KinEng Press Lx Ly Lz
171
3 -8156.1458 0 -1381.2949 57.89784 21.69 21.69
172
4 -8156.1458 0 -1381.2949 57.89784 21.69 21.69
173
Loop time of 0.0305048 on 4 procs for 1 steps with 2304 atoms
175
Pair time (%) = 0.00235128 (7.70792)
176
Neigh time (%) = 0 (0)
177
Comm time (%) = 0.000155747 (0.510566)
178
Outpt time (%) = 0.000559568 (1.83436)
179
Other time (%) = 0.0274382 (89.9471)
181
Nlocal: 576 ave 576 max 576 min
182
Histogram: 4 0 0 0 0 0 0 0 0 0
183
Nghost: 1692 ave 1692 max 1692 min
184
Histogram: 4 0 0 0 0 0 0 0 0 0
185
Neighs: 15552 ave 15623 max 15488 min
186
Histogram: 1 1 0 0 0 0 0 1 0 1
187
FullNghs: 31104 ave 31104 max 31104 min
188
Histogram: 4 0 0 0 0 0 0 0 0 0
190
Total # of neighbors = 124416
192
Neighbor list builds = 0
195
jump in.consistency loop_i
196
change_box all x scale 1.001 remap
198
orthogonal box = (-0.0578689 -10.845 -10.845) to (57.8979 10.845 10.845)
199
minimize 1.e-10 1.e-10 100000 1000000
200
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
201
Setting up minimization ...
202
ATC: computing bond matrix ...........done
203
Memory usage per processor = 24.3939 Mbytes
204
Step PotEng KinEng Press Lx Ly Lz
205
4 -8156.1033 0 -2755.9958 57.955738 21.69 21.69
206
5 -8156.1033 0 -2755.9958 57.955738 21.69 21.69
207
Loop time of 0.00743103 on 4 procs for 1 steps with 2304 atoms
210
Stopping criterion = energy tolerance
211
Energy initial, next-to-last, final =
212
-8156.10329875 -8156.10329875 -8156.10329875
213
Force two-norm initial, final = 1.39476e-12 8.93933e-13
214
Force max component initial, final = 1.06757e-13 5.59136e-14
215
Final line search alpha, max atom move = 1 5.59136e-14
216
Iterations, force evaluations = 1 2
218
Pair time (%) = 0.00667727 (89.8566)
219
Neigh time (%) = 0 (0)
220
Comm time (%) = 0.000433147 (5.8289)
221
Outpt time (%) = 0 (0)
222
Other time (%) = 0.000320613 (4.31452)
224
Nlocal: 576 ave 576 max 576 min
225
Histogram: 4 0 0 0 0 0 0 0 0 0
226
Nghost: 1692 ave 1692 max 1692 min
227
Histogram: 4 0 0 0 0 0 0 0 0 0
228
Neighs: 15552 ave 15563 max 15540 min
229
Histogram: 1 1 0 0 0 0 0 0 0 2
230
FullNghs: 31104 ave 31104 max 31104 min
231
Histogram: 4 0 0 0 0 0 0 0 0 0
233
Total # of neighbors = 124416
235
Neighbor list builds = 0
237
velocity all set 0 0 0
240
ATC: computing bond matrix ...........done
241
Memory usage per processor = 23.4019 Mbytes
242
Step PotEng KinEng Press Lx Ly Lz
243
5 -8156.1033 0 -2755.9958 57.955738 21.69 21.69
244
6 -8156.1033 0 -2755.9958 57.955738 21.69 21.69
245
Loop time of 0.0286701 on 4 procs for 1 steps with 2304 atoms
247
Pair time (%) = 0.00227046 (7.91927)
248
Neigh time (%) = 0 (0)
249
Comm time (%) = 0.000166774 (0.5817)
250
Outpt time (%) = 0.000535548 (1.86797)
251
Other time (%) = 0.0256973 (89.6311)
253
Nlocal: 576 ave 576 max 576 min
254
Histogram: 4 0 0 0 0 0 0 0 0 0
255
Nghost: 1692 ave 1692 max 1692 min
256
Histogram: 4 0 0 0 0 0 0 0 0 0
257
Neighs: 15552 ave 15650 max 15466 min
258
Histogram: 1 0 0 0 2 0 0 0 0 1
259
FullNghs: 31104 ave 31104 max 31104 min
260
Histogram: 4 0 0 0 0 0 0 0 0 0
262
Total # of neighbors = 124416
264
Neighbor list builds = 0
267
jump in.consistency loop_i
268
change_box all x scale 1.001 remap
270
orthogonal box = (-0.0868468 -10.845 -10.845) to (57.9268 10.845 10.845)
271
minimize 1.e-10 1.e-10 100000 1000000
272
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
273
Setting up minimization ...
274
ATC: computing bond matrix ...........done
275
Memory usage per processor = 24.3939 Mbytes
276
Step PotEng KinEng Press Lx Ly Lz
277
6 -8156.0325 0 -4124.1199 58.013694 21.69 21.69
278
7 -8156.0325 0 -4124.1199 58.013694 21.69 21.69
279
Loop time of 0.00750422 on 4 procs for 1 steps with 2304 atoms
282
Stopping criterion = energy tolerance
283
Energy initial, next-to-last, final =
284
-8156.03247785 -8156.03247785 -8156.03247785
285
Force two-norm initial, final = 2.13199e-12 8.14844e-13
286
Force max component initial, final = 1.57712e-13 5.37209e-14
287
Final line search alpha, max atom move = 1 5.37209e-14
288
Iterations, force evaluations = 1 2
290
Pair time (%) = 0.00677872 (90.332)
291
Neigh time (%) = 0 (0)
292
Comm time (%) = 0.00043571 (5.8062)
293
Outpt time (%) = 0 (0)
294
Other time (%) = 0.000289798 (3.8618)
296
Nlocal: 576 ave 576 max 576 min
297
Histogram: 4 0 0 0 0 0 0 0 0 0
298
Nghost: 1692 ave 1692 max 1692 min
299
Histogram: 4 0 0 0 0 0 0 0 0 0
300
Neighs: 15552 ave 15567 max 15532 min
301
Histogram: 1 0 0 0 0 0 2 0 0 1
302
FullNghs: 31104 ave 31104 max 31104 min
303
Histogram: 4 0 0 0 0 0 0 0 0 0
305
Total # of neighbors = 124416
307
Neighbor list builds = 0
309
velocity all set 0 0 0
312
ATC: computing bond matrix ...........done
313
Memory usage per processor = 23.4019 Mbytes
314
Step PotEng KinEng Press Lx Ly Lz
315
7 -8156.0325 0 -4124.1199 58.013694 21.69 21.69
316
8 -8156.0325 0 -4124.1199 58.013694 21.69 21.69
317
Loop time of 0.0287238 on 4 procs for 1 steps with 2304 atoms
319
Pair time (%) = 0.00232071 (8.07938)
320
Neigh time (%) = 0 (0)
321
Comm time (%) = 0.000146508 (0.510058)
322
Outpt time (%) = 0.000488341 (1.70012)
323
Other time (%) = 0.0257683 (89.7104)
325
Nlocal: 576 ave 576 max 576 min
326
Histogram: 4 0 0 0 0 0 0 0 0 0
327
Nghost: 1692 ave 1692 max 1692 min
328
Histogram: 4 0 0 0 0 0 0 0 0 0
329
Neighs: 15552 ave 15659 max 15491 min
330
Histogram: 2 0 0 1 0 0 0 0 0 1
331
FullNghs: 31104 ave 31104 max 31104 min
332
Histogram: 4 0 0 0 0 0 0 0 0 0
334
Total # of neighbors = 124416
336
Neighbor list builds = 0
339
jump in.consistency loop_i
340
change_box all x scale 1.001 remap
342
orthogonal box = (-0.115854 -10.845 -10.845) to (57.9559 10.845 10.845)
343
minimize 1.e-10 1.e-10 100000 1000000
344
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
345
Setting up minimization ...
346
ATC: computing bond matrix ...........done
347
Memory usage per processor = 24.3939 Mbytes
348
Step PotEng KinEng Press Lx Ly Lz
349
8 -8155.9334 0 -5485.7179 58.071707 21.69 21.69
350
9 -8155.9334 0 -5485.7179 58.071707 21.69 21.69
351
Loop time of 0.00728536 on 4 procs for 1 steps with 2304 atoms
354
Stopping criterion = energy tolerance
355
Energy initial, next-to-last, final =
356
-8155.93340042 -8155.93340042 -8155.93340042
357
Force two-norm initial, final = 1.09341e-12 6.35419e-13
358
Force max component initial, final = 5.68295e-14 3.66235e-14
359
Final line search alpha, max atom move = 1 3.66235e-14
360
Iterations, force evaluations = 1 2
362
Pair time (%) = 0.00666147 (91.4365)
363
Neigh time (%) = 0 (0)
364
Comm time (%) = 0.000346005 (4.74932)
365
Outpt time (%) = 0 (0)
366
Other time (%) = 0.000277877 (3.81418)
368
Nlocal: 576 ave 576 max 576 min
369
Histogram: 4 0 0 0 0 0 0 0 0 0
370
Nghost: 1692 ave 1692 max 1692 min
371
Histogram: 4 0 0 0 0 0 0 0 0 0
372
Neighs: 15552 ave 15569 max 15539 min
373
Histogram: 1 0 0 1 1 0 0 0 0 1
374
FullNghs: 31104 ave 31104 max 31104 min
375
Histogram: 4 0 0 0 0 0 0 0 0 0
377
Total # of neighbors = 124416
379
Neighbor list builds = 0
381
velocity all set 0 0 0
384
ATC: computing bond matrix ...........done
385
Memory usage per processor = 23.4019 Mbytes
386
Step PotEng KinEng Press Lx Ly Lz
387
9 -8155.9334 0 -5485.7179 58.071707 21.69 21.69
388
10 -8155.9334 0 -5485.7179 58.071707 21.69 21.69
389
Loop time of 0.0293248 on 4 procs for 1 steps with 2304 atoms
391
Pair time (%) = 0.00235546 (8.03231)
392
Neigh time (%) = 0 (0)
393
Comm time (%) = 0.000166237 (0.566884)
394
Outpt time (%) = 0.000518978 (1.76976)
395
Other time (%) = 0.0262841 (89.631)
397
Nlocal: 576 ave 576 max 576 min
398
Histogram: 4 0 0 0 0 0 0 0 0 0
399
Nghost: 1692 ave 1692 max 1692 min
400
Histogram: 4 0 0 0 0 0 0 0 0 0
401
Neighs: 15552 ave 15643 max 15487 min
402
Histogram: 1 0 0 2 0 0 0 0 0 1
403
FullNghs: 31104 ave 31104 max 31104 min
404
Histogram: 4 0 0 0 0 0 0 0 0 0
406
Total # of neighbors = 124416
408
Neighbor list builds = 0
411
jump in.consistency loop_i
412
change_box all x scale 1.001 remap
414
orthogonal box = (-0.144889 -10.845 -10.845) to (57.9849 10.845 10.845)
415
minimize 1.e-10 1.e-10 100000 1000000
416
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
417
Setting up minimization ...
418
ATC: computing bond matrix ...........done
419
Memory usage per processor = 24.3939 Mbytes
420
Step PotEng KinEng Press Lx Ly Lz
421
10 -8155.8061 0 -6840.8461 58.129779 21.69 21.69
422
11 -8155.8061 0 -6840.8461 58.129779 21.69 21.69
423
Loop time of 0.00727099 on 4 procs for 1 steps with 2304 atoms
426
Stopping criterion = energy tolerance
427
Energy initial, next-to-last, final =
428
-8155.80610648 -8155.80610648 -8155.80610648
429
Force two-norm initial, final = 1.05408e-12 6.84939e-13
430
Force max component initial, final = 5.43732e-14 3.31436e-14
431
Final line search alpha, max atom move = 1 3.31436e-14
432
Iterations, force evaluations = 1 2
434
Pair time (%) = 0.00667995 (91.8713)
435
Neigh time (%) = 0 (0)
436
Comm time (%) = 0.00033623 (4.62426)
437
Outpt time (%) = 0 (0)
438
Other time (%) = 0.00025481 (3.50447)
440
Nlocal: 576 ave 576 max 576 min
441
Histogram: 4 0 0 0 0 0 0 0 0 0
442
Nghost: 1692 ave 1692 max 1692 min
443
Histogram: 4 0 0 0 0 0 0 0 0 0
444
Neighs: 15552 ave 15561 max 15539 min
445
Histogram: 1 0 0 0 0 1 0 1 0 1
446
FullNghs: 31104 ave 31104 max 31104 min
447
Histogram: 4 0 0 0 0 0 0 0 0 0
449
Total # of neighbors = 124416
451
Neighbor list builds = 0
453
velocity all set 0 0 0
456
ATC: computing bond matrix ...........done
457
Memory usage per processor = 23.4019 Mbytes
458
Step PotEng KinEng Press Lx Ly Lz
459
11 -8155.8061 0 -6840.8461 58.129779 21.69 21.69
460
12 -8155.8061 0 -6840.8461 58.129779 21.69 21.69
461
Loop time of 0.0302055 on 4 procs for 1 steps with 2304 atoms
463
Pair time (%) = 0.00233757 (7.73891)
464
Neigh time (%) = 0 (0)
465
Comm time (%) = 0.000163257 (0.540488)
466
Outpt time (%) = 0.000486493 (1.61061)
467
Other time (%) = 0.0272182 (90.11)
469
Nlocal: 576 ave 576 max 576 min
470
Histogram: 4 0 0 0 0 0 0 0 0 0
471
Nghost: 1692 ave 1692 max 1692 min
472
Histogram: 4 0 0 0 0 0 0 0 0 0
473
Neighs: 15552 ave 15606 max 15482 min
474
Histogram: 1 0 1 0 0 0 0 0 0 2
475
FullNghs: 31104 ave 31104 max 31104 min
476
Histogram: 4 0 0 0 0 0 0 0 0 0
478
Total # of neighbors = 124416
480
Neighbor list builds = 0
483
jump in.consistency loop_i
484
change_box all x scale 1.001 remap
486
orthogonal box = (-0.173954 -10.845 -10.845) to (58.014 10.845 10.845)
487
minimize 1.e-10 1.e-10 100000 1000000
488
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
489
Setting up minimization ...
490
ATC: computing bond matrix ...........done
491
Memory usage per processor = 24.3939 Mbytes
492
Step PotEng KinEng Press Lx Ly Lz
493
12 -8155.6506 0 -8189.4905 58.187909 21.69 21.69
494
13 -8155.6506 0 -8189.4905 58.187909 21.69 21.69
495
Loop time of 0.00774026 on 4 procs for 1 steps with 2304 atoms
498
Stopping criterion = energy tolerance
499
Energy initial, next-to-last, final =
500
-8155.65063641 -8155.65063641 -8155.65063641
501
Force two-norm initial, final = 1.14329e-12 6.31554e-13
502
Force max component initial, final = 7.85249e-14 4.52208e-14
503
Final line search alpha, max atom move = 1 4.52208e-14
504
Iterations, force evaluations = 1 2
506
Pair time (%) = 0.00686681 (88.7155)
507
Neigh time (%) = 0 (0)
508
Comm time (%) = 0.000567853 (7.33636)
509
Outpt time (%) = 0 (0)
510
Other time (%) = 0.000305593 (3.9481)
512
Nlocal: 576 ave 576 max 576 min
513
Histogram: 4 0 0 0 0 0 0 0 0 0
514
Nghost: 1692 ave 1692 max 1692 min
515
Histogram: 4 0 0 0 0 0 0 0 0 0
516
Neighs: 15552 ave 15560 max 15537 min
517
Histogram: 1 0 0 0 0 0 1 0 0 2
518
FullNghs: 31104 ave 31104 max 31104 min
519
Histogram: 4 0 0 0 0 0 0 0 0 0
521
Total # of neighbors = 124416
523
Neighbor list builds = 0
525
velocity all set 0 0 0
528
ATC: computing bond matrix ...........done
529
Memory usage per processor = 23.4019 Mbytes
530
Step PotEng KinEng Press Lx Ly Lz
531
13 -8155.6506 0 -8189.4905 58.187909 21.69 21.69
532
14 -8155.6506 0 -8189.4905 58.187909 21.69 21.69
533
Loop time of 0.0298388 on 4 procs for 1 steps with 2304 atoms
535
Pair time (%) = 0.00234622 (7.86298)
536
Neigh time (%) = 0 (0)
537
Comm time (%) = 0.000140786 (0.471822)
538
Outpt time (%) = 0.000484467 (1.62361)
539
Other time (%) = 0.0268673 (90.0416)
541
Nlocal: 576 ave 576 max 576 min
542
Histogram: 4 0 0 0 0 0 0 0 0 0
543
Nghost: 1692 ave 1692 max 1692 min
544
Histogram: 4 0 0 0 0 0 0 0 0 0
545
Neighs: 15552 ave 15642 max 15467 min
546
Histogram: 1 0 1 0 0 0 0 1 0 1
547
FullNghs: 31104 ave 31104 max 31104 min
548
Histogram: 4 0 0 0 0 0 0 0 0 0
550
Total # of neighbors = 124416
552
Neighbor list builds = 0
555
jump in.consistency loop_i
556
change_box all x scale 1.001 remap
558
orthogonal box = (-0.203048 -10.845 -10.845) to (58.043 10.845 10.845)
559
minimize 1.e-10 1.e-10 100000 1000000
560
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
561
Setting up minimization ...
562
ATC: computing bond matrix ...........done
563
Memory usage per processor = 24.3939 Mbytes
564
Step PotEng KinEng Press Lx Ly Lz
565
14 -8155.467 0 -9531.6689 58.246097 21.69 21.69
566
15 -8155.467 0 -9531.6689 58.246097 21.69 21.69
567
Loop time of 0.00734794 on 4 procs for 1 steps with 2304 atoms
570
Stopping criterion = energy tolerance
571
Energy initial, next-to-last, final =
572
-8155.46703122 -8155.46703122 -8155.46703122
573
Force two-norm initial, final = 1.009e-12 7.09731e-13
574
Force max component initial, final = 5.45874e-14 4.54584e-14
575
Final line search alpha, max atom move = 1 4.54584e-14
576
Iterations, force evaluations = 1 2
578
Pair time (%) = 0.00674921 (91.8517)
579
Neigh time (%) = 0 (0)
580
Comm time (%) = 0.00032419 (4.41198)
581
Outpt time (%) = 0 (0)
582
Other time (%) = 0.000274539 (3.73627)
584
Nlocal: 576 ave 576 max 576 min
585
Histogram: 4 0 0 0 0 0 0 0 0 0
586
Nghost: 1692 ave 1692 max 1692 min
587
Histogram: 4 0 0 0 0 0 0 0 0 0
588
Neighs: 15552 ave 15572 max 15532 min
589
Histogram: 1 0 1 0 0 0 0 1 0 1
590
FullNghs: 31104 ave 31104 max 31104 min
591
Histogram: 4 0 0 0 0 0 0 0 0 0
593
Total # of neighbors = 124416
595
Neighbor list builds = 0
597
velocity all set 0 0 0
600
ATC: computing bond matrix ...........done
601
Memory usage per processor = 23.4019 Mbytes
602
Step PotEng KinEng Press Lx Ly Lz
603
15 -8155.467 0 -9531.6689 58.246097 21.69 21.69
604
16 -8155.467 0 -9531.6689 58.246097 21.69 21.69
605
Loop time of 0.0295253 on 4 procs for 1 steps with 2304 atoms
607
Pair time (%) = 0.00237668 (8.04961)
608
Neigh time (%) = 0 (0)
609
Comm time (%) = 0.00020659 (0.699703)
610
Outpt time (%) = 0.00047797 (1.61885)
611
Other time (%) = 0.0264641 (89.6318)
613
Nlocal: 576 ave 576 max 576 min
614
Histogram: 4 0 0 0 0 0 0 0 0 0
615
Nghost: 1692 ave 1692 max 1692 min
616
Histogram: 4 0 0 0 0 0 0 0 0 0
617
Neighs: 15552 ave 15669 max 15428 min
618
Histogram: 1 0 0 1 0 0 0 1 0 1
619
FullNghs: 31104 ave 31104 max 31104 min
620
Histogram: 4 0 0 0 0 0 0 0 0 0
622
Total # of neighbors = 124416
624
Neighbor list builds = 0
627
jump in.consistency loop_i
628
change_box all x scale 1.001 remap
630
orthogonal box = (-0.232171 -10.845 -10.845) to (58.0722 10.845 10.845)
631
minimize 1.e-10 1.e-10 100000 1000000
632
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
633
Setting up minimization ...
634
ATC: computing bond matrix ...........done
635
Memory usage per processor = 24.3939 Mbytes
636
Step PotEng KinEng Press Lx Ly Lz
637
16 -8155.2553 0 -10867.404 58.304343 21.69 21.69
638
17 -8155.2553 0 -10867.404 58.304343 21.69 21.69
639
Loop time of 0.00736821 on 4 procs for 1 steps with 2304 atoms
642
Stopping criterion = energy tolerance
643
Energy initial, next-to-last, final =
644
-8155.25533188 -8155.25533188 -8155.25533188
645
Force two-norm initial, final = 1.43358e-12 7.91452e-13
646
Force max component initial, final = 8.69461e-14 3.39728e-14
647
Final line search alpha, max atom move = 1 3.39728e-14
648
Iterations, force evaluations = 1 2
650
Pair time (%) = 0.00677371 (91.9316)
651
Neigh time (%) = 0 (0)
652
Comm time (%) = 0.000338376 (4.59237)
653
Outpt time (%) = 0 (0)
654
Other time (%) = 0.000256121 (3.47603)
656
Nlocal: 576 ave 576 max 576 min
657
Histogram: 4 0 0 0 0 0 0 0 0 0
658
Nghost: 1692 ave 1692 max 1692 min
659
Histogram: 4 0 0 0 0 0 0 0 0 0
660
Neighs: 15552 ave 15577 max 15529 min
661
Histogram: 2 0 0 0 0 0 0 0 1 1
662
FullNghs: 31104 ave 31104 max 31104 min
663
Histogram: 4 0 0 0 0 0 0 0 0 0
665
Total # of neighbors = 124416
667
Neighbor list builds = 0
669
velocity all set 0 0 0
672
ATC: computing bond matrix ...........done
673
Memory usage per processor = 23.4019 Mbytes
674
Step PotEng KinEng Press Lx Ly Lz
675
17 -8155.2553 0 -10867.404 58.304343 21.69 21.69
676
18 -8155.2553 0 -10867.404 58.304343 21.69 21.69
677
Loop time of 0.0307941 on 4 procs for 1 steps with 2304 atoms
679
Pair time (%) = 0.00236946 (7.69453)
680
Neigh time (%) = 0 (0)
681
Comm time (%) = 0.000199497 (0.64784)
682
Outpt time (%) = 0.000513554 (1.6677)
683
Other time (%) = 0.0277116 (89.9899)
685
Nlocal: 576 ave 576 max 576 min
686
Histogram: 4 0 0 0 0 0 0 0 0 0
687
Nghost: 1692 ave 1692 max 1692 min
688
Histogram: 4 0 0 0 0 0 0 0 0 0
689
Neighs: 15552 ave 15638 max 15446 min
690
Histogram: 1 0 0 0 1 0 0 1 0 1
691
FullNghs: 31104 ave 31104 max 31104 min
692
Histogram: 4 0 0 0 0 0 0 0 0 0
694
Total # of neighbors = 124416
696
Neighbor list builds = 0
699
jump in.consistency loop_i
700
change_box all x scale 1.001 remap
702
orthogonal box = (-0.261324 -10.845 -10.845) to (58.1013 10.845 10.845)
703
minimize 1.e-10 1.e-10 100000 1000000
704
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
705
Setting up minimization ...
706
ATC: computing bond matrix ...........done
707
Memory usage per processor = 24.3939 Mbytes
708
Step PotEng KinEng Press Lx Ly Lz
709
18 -8155.0156 0 -12196.682 58.362647 21.69 21.69
710
19 -8155.0156 0 -12196.682 58.362647 21.69 21.69
711
Loop time of 0.00725049 on 4 procs for 1 steps with 2304 atoms
714
Stopping criterion = energy tolerance
715
Energy initial, next-to-last, final =
716
-8155.01558008 -8155.01558008 -8155.01558008
717
Force two-norm initial, final = 1.28582e-12 5.73333e-13
718
Force max component initial, final = 7.8125e-14 4.13116e-14
719
Final line search alpha, max atom move = 1 4.13116e-14
720
Iterations, force evaluations = 1 2
722
Pair time (%) = 0.00671351 (92.5939)
723
Neigh time (%) = 0 (0)
724
Comm time (%) = 0.000296533 (4.08984)
725
Outpt time (%) = 0 (0)
726
Other time (%) = 0.000240445 (3.31626)
728
Nlocal: 576 ave 576 max 576 min
729
Histogram: 4 0 0 0 0 0 0 0 0 0
730
Nghost: 1692 ave 1692 max 1692 min
731
Histogram: 4 0 0 0 0 0 0 0 0 0
732
Neighs: 15552 ave 15592 max 15514 min
733
Histogram: 1 0 1 0 0 0 0 1 0 1
734
FullNghs: 31104 ave 31104 max 31104 min
735
Histogram: 4 0 0 0 0 0 0 0 0 0
737
Total # of neighbors = 124416
739
Neighbor list builds = 0
741
velocity all set 0 0 0
744
ATC: computing bond matrix ...........done
745
Memory usage per processor = 23.4019 Mbytes
746
Step PotEng KinEng Press Lx Ly Lz
747
19 -8155.0156 0 -12196.682 58.362647 21.69 21.69
748
20 -8155.0156 0 -12196.682 58.362647 21.69 21.69
749
Loop time of 0.0297967 on 4 procs for 1 steps with 2304 atoms
751
Pair time (%) = 0.00233924 (7.85069)
752
Neigh time (%) = 0 (0)
753
Comm time (%) = 0.00017792 (0.597113)
754
Outpt time (%) = 0.000502944 (1.68792)
755
Other time (%) = 0.0267766 (89.8643)
757
Nlocal: 576 ave 576 max 576 min
758
Histogram: 4 0 0 0 0 0 0 0 0 0
759
Nghost: 1692 ave 1692 max 1692 min
760
Histogram: 4 0 0 0 0 0 0 0 0 0
761
Neighs: 15552 ave 15677 max 15419 min
762
Histogram: 1 0 0 1 0 0 1 0 0 1
763
FullNghs: 31104 ave 31104 max 31104 min
764
Histogram: 4 0 0 0 0 0 0 0 0 0
766
Total # of neighbors = 124416
768
Neighbor list builds = 0
771
jump in.consistency loop_i
772
change_box all x scale 1.001 remap
774
orthogonal box = (-0.290505 -10.845 -10.845) to (58.1305 10.845 10.845)
775
minimize 1.e-10 1.e-10 100000 1000000
776
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
777
Setting up minimization ...
778
ATC: computing bond matrix ...........done
779
Memory usage per processor = 24.3939 Mbytes
780
Step PotEng KinEng Press Lx Ly Lz
781
20 -8154.7478 0 -13519.498 58.42101 21.69 21.69
782
21 -8154.7478 0 -13519.498 58.42101 21.69 21.69
783
Loop time of 0.00733876 on 4 procs for 1 steps with 2304 atoms
786
Stopping criterion = energy tolerance
787
Energy initial, next-to-last, final =
788
-8154.74781829 -8154.74781829 -8154.74781829
789
Force two-norm initial, final = 1.23916e-12 7.54091e-13
790
Force max component initial, final = 6.14256e-14 4.77318e-14
791
Final line search alpha, max atom move = 1 4.77318e-14
792
Iterations, force evaluations = 1 2
794
Pair time (%) = 0.00675911 (92.1015)
795
Neigh time (%) = 0 (0)
796
Comm time (%) = 0.000314295 (4.28267)
797
Outpt time (%) = 0 (0)
798
Other time (%) = 0.00026536 (3.61587)
800
Nlocal: 576 ave 576 max 576 min
801
Histogram: 4 0 0 0 0 0 0 0 0 0
802
Nghost: 1692 ave 1692 max 1692 min
803
Histogram: 4 0 0 0 0 0 0 0 0 0
804
Neighs: 15552 ave 15601 max 15502 min
805
Histogram: 1 0 1 0 0 0 0 1 0 1
806
FullNghs: 31104 ave 31104 max 31104 min
807
Histogram: 4 0 0 0 0 0 0 0 0 0
809
Total # of neighbors = 124416
811
Neighbor list builds = 0
813
velocity all set 0 0 0
816
ATC: computing bond matrix ...........done
817
Memory usage per processor = 23.4019 Mbytes
818
Step PotEng KinEng Press Lx Ly Lz
819
21 -8154.7478 0 -13519.498 58.42101 21.69 21.69
820
22 -8154.7478 0 -13519.498 58.42101 21.69 21.69
821
Loop time of 0.0291134 on 4 procs for 1 steps with 2304 atoms
823
Pair time (%) = 0.00235003 (8.07199)
824
Neigh time (%) = 0 (0)
825
Comm time (%) = 0.000175238 (0.601914)
826
Outpt time (%) = 0.000495434 (1.70174)
827
Other time (%) = 0.0260927 (89.6244)
829
Nlocal: 576 ave 576 max 576 min
830
Histogram: 4 0 0 0 0 0 0 0 0 0
831
Nghost: 1692 ave 1692 max 1692 min
832
Histogram: 4 0 0 0 0 0 0 0 0 0
833
Neighs: 15552 ave 15703 max 15408 min
834
Histogram: 1 0 1 0 0 0 1 0 0 1
835
FullNghs: 31104 ave 31104 max 31104 min
836
Histogram: 4 0 0 0 0 0 0 0 0 0
838
Total # of neighbors = 124416
840
Neighbor list builds = 0
843
jump in.consistency loop_i
2
--------------------------------------------------------------------------
3
mpirun was unable to launch the specified application as it could not access
4
or execute an executable:
6
Executable: ../../../lmp_openmpi
9
while attempting to start process rank 0.
10
--------------------------------------------------------------------------
11
4 total processes failed to start