-
Notifications
You must be signed in to change notification settings - Fork 11
Expand file tree
/
Copy pathumbrella-sampling.log
More file actions
1778 lines (1654 loc) · 105 KB
/
umbrella-sampling.log
File metadata and controls
1778 lines (1654 loc) · 105 KB
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
410
411
412
413
414
415
416
417
418
419
420
421
422
423
424
425
426
427
428
429
430
431
432
433
434
435
436
437
438
439
440
441
442
443
444
445
446
447
448
449
450
451
452
453
454
455
456
457
458
459
460
461
462
463
464
465
466
467
468
469
470
471
472
473
474
475
476
477
478
479
480
481
482
483
484
485
486
487
488
489
490
491
492
493
494
495
496
497
498
499
500
501
502
503
504
505
506
507
508
509
510
511
512
513
514
515
516
517
518
519
520
521
522
523
524
525
526
527
528
529
530
531
532
533
534
535
536
537
538
539
540
541
542
543
544
545
546
547
548
549
550
551
552
553
554
555
556
557
558
559
560
561
562
563
564
565
566
567
568
569
570
571
572
573
574
575
576
577
578
579
580
581
582
583
584
585
586
587
588
589
590
591
592
593
594
595
596
597
598
599
600
601
602
603
604
605
606
607
608
609
610
611
612
613
614
615
616
617
618
619
620
621
622
623
624
625
626
627
628
629
630
631
632
633
634
635
636
637
638
639
640
641
642
643
644
645
646
647
648
649
650
651
652
653
654
655
656
657
658
659
660
661
662
663
664
665
666
667
668
669
670
671
672
673
674
675
676
677
678
679
680
681
682
683
684
685
686
687
688
689
690
691
692
693
694
695
696
697
698
699
700
701
702
703
704
705
706
707
708
709
710
711
712
713
714
715
716
717
718
719
720
721
722
723
724
725
726
727
728
729
730
731
732
733
734
735
736
737
738
739
740
741
742
743
744
745
746
747
748
749
750
751
752
753
754
755
756
757
758
759
760
761
762
763
764
765
766
767
768
769
770
771
772
773
774
775
776
777
778
779
780
781
782
783
784
785
786
787
788
789
790
791
792
793
794
795
796
797
798
799
800
801
802
803
804
805
806
807
808
809
810
811
812
813
814
815
816
817
818
819
820
821
822
823
824
825
826
827
828
829
830
831
832
833
834
835
836
837
838
839
840
841
842
843
844
845
846
847
848
849
850
851
852
853
854
855
856
857
858
859
860
861
862
863
864
865
866
867
868
869
870
871
872
873
874
875
876
877
878
879
880
881
882
883
884
885
886
887
888
889
890
891
892
893
894
895
896
897
898
899
900
901
902
903
904
905
906
907
908
909
910
911
912
913
914
915
916
917
918
919
920
921
922
923
924
925
926
927
928
929
930
931
932
933
934
935
936
937
938
939
940
941
942
943
944
945
946
947
948
949
950
951
952
953
954
955
956
957
958
959
960
961
962
963
964
965
966
967
968
969
970
971
972
973
974
975
976
977
978
979
980
981
982
983
984
985
986
987
988
989
990
991
992
993
994
995
996
997
998
999
1000
using 8 OpenMP thread(s) per MPI task
using multi-threaded neighbor list subroutines
Created orthogonal box = (-50 -15 -50) to (50 15 50)
1 by 1 by 1 MPI processor grid
Created 1 atoms
using lattice units in orthogonal box = (-50 -15 -50) to (50 15 50)
create_atoms CPU = 0.000 seconds
Created 199 atoms
using lattice units in orthogonal box = (-50 -15 -50) to (50 15 50)
create_atoms CPU = 0.003 seconds
1 atoms in group topull
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
Last active /omp style is pair_style lj/cut/omp
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 5.822
ghost atom cutoff = 5.822
binsize = 2.911, bins = 35 11 35
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut/omp, perpetual
attributes: half, newton on, omp
pair build: half/bin/newton/atomonly/omp
stencil: half/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : real
Current step : 0
Time step : 2
Per MPI rank memory allocation (min/avg/max) = 9.834 | 9.834 | 9.834 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 5.6259705 0 5.6259705 7.5228727
5000 124.47082 0.30099006 0 74.134741 11.968594
10000 125.13605 0.47884238 0 74.707193 12.224359
15000 130.67875 0.16846854 0 77.684644 12.297964
20000 128.8608 0.7396692 0 77.177471 13.438252
25000 116.79034 0.17525249 0 69.453088 11.108458
30000 126.18308 0.21104036 0 75.060474 12.024514
35000 125.54229 1.3404493 0 75.809777 13.750226
40000 121.80828 1.7389671 0 73.993351 14.140622
45000 120.48273 0.16637384 0 71.634466 11.341352
50000 131.67344 0.13147172 0 78.237683 12.288787
Loop time of 6.3069 on 8 procs for 50000 steps with 200 atoms
Performance: 1369.927 ns/day, 0.018 hours/ns, 7927.821 timesteps/s, 1.586 Matom-step/s
799.8% CPU use with 1 MPI tasks x 8 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.53324 | 0.53324 | 0.53324 | 0.0 | 8.45
Neigh | 0.030614 | 0.030614 | 0.030614 | 0.0 | 0.49
Comm | 0.10739 | 0.10739 | 0.10739 | 0.0 | 1.70
Output | 0.11627 | 0.11627 | 0.11627 | 0.0 | 1.84
Modify | 5.4546 | 5.4546 | 5.4546 | 0.0 | 86.49
Other | | 0.06481 | | | 1.03
Nlocal: 200 ave 200 max 200 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 142 ave 142 max 142 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 68 ave 68 max 68 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 68
Ave neighs/atom = 0.34
Neighbor list builds = 565
Dangerous builds = 0
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
Last active /omp style is pair_style lj/cut/omp
Setting up Verlet run ...
Unit style : real
Current step : 50000
Time step : 2
Per MPI rank memory allocation (min/avg/max) = 10.09 | 10.09 | 10.09 Mbytes
Step Temp E_pair E_mol TotEng Press
50000 131.67344 0.13147172 0 78.237683 12.288787
55000 123.76875 0.096814398 0 73.514108 11.508822
60000 119.66093 0.40065683 0 71.381271 11.859599
65000 117.99194 1.8671628 0 71.857765 13.825115
70000 115.98603 0.13969635 0 68.940427 10.899527
Loop time of 2.52905 on 8 procs for 20000 steps with 200 atoms
Performance: 1366.523 ns/day, 0.018 hours/ns, 7908.122 timesteps/s, 1.582 Matom-step/s
812.9% CPU use with 1 MPI tasks x 8 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.22301 | 0.22301 | 0.22301 | 0.0 | 8.82
Neigh | 0.013444 | 0.013444 | 0.013444 | 0.0 | 0.53
Comm | 0.047366 | 0.047366 | 0.047366 | 0.0 | 1.87
Output | 9.4044e-05 | 9.4044e-05 | 9.4044e-05 | 0.0 | 0.00
Modify | 2.21 | 2.21 | 2.21 | 0.0 | 87.38
Other | | 0.03518 | | | 1.39
Nlocal: 200 ave 200 max 200 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 156 ave 156 max 156 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 66 ave 66 max 66 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 66
Ave neighs/atom = 0.33
Neighbor list builds = 241
Dangerous builds = 0
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
Last active /omp style is pair_style lj/cut/omp
Setting up Verlet run ...
Unit style : real
Current step : 70000
Time step : 2
Per MPI rank memory allocation (min/avg/max) = 10.09 | 10.09 | 10.09 Mbytes
Step Temp E_pair E_mol TotEng Press
70000 115.98603 0.13969635 0 68.940427 10.899527
75000 111.61718 0.07335944 0 66.282571 10.37366
80000 112.09566 0.43611283 0 66.929153 11.061605
85000 123.17104 0.39209496 0 73.454838 12.220092
90000 121.93277 0.97336662 0 73.301592 12.951742
95000 127.9017 0.78023271 0 76.649118 12.982489
100000 123.46083 0.26077784 0 73.49542 11.956464
105000 115.66138 0.14948132 0 68.757636 11.011508
110000 121.10365 0.097260472 0 71.933672 11.326211
115000 127.15022 0.35302915 0 75.776151 12.369601
120000 124.78776 0.41125424 0 74.433006 12.258257
125000 124.26017 0.074847123 0 73.783645 11.52211
130000 117.19399 0.24132105 0 69.758594 11.321517
135000 131.01889 0.16436155 0 77.882307 12.339921
140000 112.16709 0.5117443 0 67.047151 11.196265
145000 107.66346 0.61044351 0 64.474387 11.029393
150000 123.83963 0.6945604 0 74.153899 12.464024
155000 120.05655 0.57538842 0 71.790676 12.198448
160000 131.50415 0.93385316 0 78.939644 13.785557
165000 117.94244 1.1223687 0 71.083608 12.852076
170000 123.70995 0.27402233 0 73.656437 12.057238
175000 124.77362 0.65836669 0 74.671735 12.480845
180000 128.29671 0.0083276357 0 76.111524 11.648523
185000 109.34095 0.12783807 0 64.986836 10.172042
190000 121.4833 0.69488081 0 72.756492 12.243304
195000 113.02065 0.90181173 0 67.943534 11.80068
200000 125.22826 0.2964573 0 74.579508 12.057577
205000 112.13432 0.28984081 0 66.805809 10.805076
210000 115.16718 0.36966919 0 68.684674 11.384601
215000 118.98718 0.073040146 0 70.654 10.994823
220000 98.112489 0.88371601 0 59.0822 10.6191
225000 121.9764 0.14574512 0 72.499855 11.515725
230000 120.0357 0.83471988 0 72.03764 12.772762
235000 110.95092 0.15333966 0 65.967339 10.53777
240000 125.73155 0.40448621 0 74.986079 12.385881
245000 112.74154 0.15179949 0 67.027964 10.615273
250000 117.44015 0.24460756 0 69.907899 11.253573
255000 127.77789 0.4624216 0 76.257861 12.736322
260000 116.38802 0.82346391 0 69.86265 12.042033
265000 125.95801 0.71608353 0 75.432008 12.807298
270000 112.48806 0.38573125 0 67.111531 11.189555
Loop time of 25.1055 on 8 procs for 200000 steps with 200 atoms
Performance: 1376.589 ns/day, 0.017 hours/ns, 7966.373 timesteps/s, 1.593 Matom-step/s
801.2% CPU use with 1 MPI tasks x 8 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 2.2417 | 2.2417 | 2.2417 | 0.0 | 8.93
Neigh | 0.12322 | 0.12322 | 0.12322 | 0.0 | 0.49
Comm | 0.47929 | 0.47929 | 0.47929 | 0.0 | 1.91
Output | 0.44037 | 0.44037 | 0.44037 | 0.0 | 1.75
Modify | 21.557 | 21.557 | 21.557 | 0.0 | 85.87
Other | | 0.2635 | | | 1.05
Nlocal: 200 ave 200 max 200 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 163 ave 163 max 163 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 67 ave 67 max 67 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 67
Ave neighs/atom = 0.335
Neighbor list builds = 2196
Dangerous builds = 0
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
Last active /omp style is pair_style lj/cut/omp
Setting up Verlet run ...
Unit style : real
Current step : 270000
Time step : 2
Per MPI rank memory allocation (min/avg/max) = 10.09 | 10.09 | 10.09 Mbytes
Step Temp E_pair E_mol TotEng Press
270000 112.48806 0.38573125 0 67.111531 11.189555
275000 120.33734 2.5802606 0 73.962109 15.389616
280000 127.70285 0.45582692 0 76.206758 12.695942
285000 117.40903 0.15458568 0 69.799417 11.163272
290000 122.47699 0.18767877 0 72.838727 11.729559
Loop time of 2.40041 on 8 procs for 20000 steps with 200 atoms
Performance: 1439.756 ns/day, 0.017 hours/ns, 8331.919 timesteps/s, 1.666 Matom-step/s
807.1% CPU use with 1 MPI tasks x 8 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.22174 | 0.22174 | 0.22174 | 0.0 | 9.24
Neigh | 0.011973 | 0.011973 | 0.011973 | 0.0 | 0.50
Comm | 0.045836 | 0.045836 | 0.045836 | 0.0 | 1.91
Output | 9.1848e-05 | 9.1848e-05 | 9.1848e-05 | 0.0 | 0.00
Modify | 2.0967 | 2.0967 | 2.0967 | 0.0 | 87.35
Other | | 0.02411 | | | 1.00
Nlocal: 200 ave 200 max 200 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 176 ave 176 max 176 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 59 ave 59 max 59 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 59
Ave neighs/atom = 0.295
Neighbor list builds = 217
Dangerous builds = 0
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
Last active /omp style is pair_style lj/cut/omp
Setting up Verlet run ...
Unit style : real
Current step : 290000
Time step : 2
Per MPI rank memory allocation (min/avg/max) = 10.09 | 10.09 | 10.09 Mbytes
Step Temp E_pair E_mol TotEng Press
290000 122.47699 0.18767877 0 72.838727 11.729559
295000 121.98945 0.83378102 0 73.19563 12.791804
300000 117.98972 0.27004201 0 70.259328 11.489981
305000 118.91199 0.53821827 0 71.074574 11.819365
310000 123.48732 0.39830236 0 73.648661 12.128431
315000 114.92417 1.6758308 0 69.846687 13.318275
320000 114.57643 0.56267388 0 68.527256 11.654237
325000 125.8505 0.15106207 0 74.803213 11.811771
330000 119.80484 0.49426309 0 71.560244 12.07501
335000 116.42283 0.35604534 0 69.415881 11.415249
340000 123.29478 0.21281168 0 73.348956 11.752666
345000 119.37386 1.1480813 0 71.958409 12.75213
350000 133.78524 0.38669399 0 79.745583 13.061003
355000 115.15678 0.10234008 0 68.411178 10.843789
360000 115.3253 0.07607286 0 68.484874 10.709458
365000 118.99802 0.59866399 0 71.186053 12.151675
370000 118.98118 0.54587212 0 71.123271 11.802452
375000 109.95976 0.34454432 0 65.57061 10.858492
380000 124.68039 0.010487701 0 73.968553 11.341885
385000 120.59547 0.11598688 0 71.650952 11.22068
390000 113.44055 0.070720153 0 67.361523 10.534029
395000 106.34768 0.26886716 0 63.352309 10.371914
400000 123.46797 0.26494547 0 73.503827 11.920807
405000 121.17736 0.12284976 0 72.00298 11.358165
410000 118.73948 0.54964368 0 70.983669 11.94959
415000 125.09735 0.0053825422 0 74.210779 11.354991
420000 118.07895 0.4787912 0 70.521003 11.662145
425000 125.27705 0.098876212 0 74.410867 11.636385
430000 107.65981 0.39931107 0 64.261084 10.46556
435000 120.16375 0.38992536 0 71.668803 11.823446
440000 131.43136 0.41981052 0 78.382421 12.6901
445000 121.462 0.37016402 0 72.419138 11.94504
450000 112.94284 0.045521199 0 67.041091 10.396834
455000 122.69455 0.0095430239 0 72.789643 11.147397
460000 105.78178 0.19417938 0 62.941941 10.120567
465000 116.17182 0.019813239 0 68.930755 10.601024
470000 114.41987 0.16544537 0 68.03716 10.814372
475000 136.76118 0.28461618 0 81.408777 13.033142
480000 110.03244 0.34930561 0 65.618483 10.693052
485000 118.26999 0.3962641 0 70.551799 11.580012
490000 115.26264 0.49099631 0 68.862629 11.537972
Loop time of 25.2738 on 8 procs for 200000 steps with 200 atoms
Performance: 1367.426 ns/day, 0.018 hours/ns, 7913.347 timesteps/s, 1.583 Matom-step/s
805.8% CPU use with 1 MPI tasks x 8 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 2.2466 | 2.2466 | 2.2466 | 0.0 | 8.89
Neigh | 0.12358 | 0.12358 | 0.12358 | 0.0 | 0.49
Comm | 0.51063 | 0.51063 | 0.51063 | 0.0 | 2.02
Output | 0.4441 | 0.4441 | 0.4441 | 0.0 | 1.76
Modify | 21.667 | 21.667 | 21.667 | 0.0 | 85.73
Other | | 0.2815 | | | 1.11
Nlocal: 200 ave 200 max 200 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 164 ave 164 max 164 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 69 ave 69 max 69 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 69
Ave neighs/atom = 0.345
Neighbor list builds = 2203
Dangerous builds = 0
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
Last active /omp style is pair_style lj/cut/omp
Setting up Verlet run ...
Unit style : real
Current step : 490000
Time step : 2
Per MPI rank memory allocation (min/avg/max) = 10.09 | 10.09 | 10.09 Mbytes
Step Temp E_pair E_mol TotEng Press
490000 115.26264 0.49099631 0 68.862629 11.537972
495000 118.1682 0.90455618 0 70.999713 12.647756
500000 126.56547 0.71104929 0 75.787307 13.017307
505000 123.86375 0.13057575 0 73.604221 11.612077
510000 125.69806 0.65355548 0 75.215284 12.743725
Loop time of 2.60613 on 8 procs for 20000 steps with 200 atoms
Performance: 1326.106 ns/day, 0.018 hours/ns, 7674.225 timesteps/s, 1.535 Matom-step/s
795.2% CPU use with 1 MPI tasks x 8 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.22005 | 0.22005 | 0.22005 | 0.0 | 8.44
Neigh | 0.012353 | 0.012353 | 0.012353 | 0.0 | 0.47
Comm | 0.052273 | 0.052273 | 0.052273 | 0.0 | 2.01
Output | 0.1053 | 0.1053 | 0.1053 | 0.0 | 4.04
Modify | 2.1877 | 2.1877 | 2.1877 | 0.0 | 83.94
Other | | 0.02848 | | | 1.09
Nlocal: 200 ave 200 max 200 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 172 ave 172 max 172 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 64 ave 64 max 64 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 64
Ave neighs/atom = 0.32
Neighbor list builds = 216
Dangerous builds = 0
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
Last active /omp style is pair_style lj/cut/omp
Setting up Verlet run ...
Unit style : real
Current step : 510000
Time step : 2
Per MPI rank memory allocation (min/avg/max) = 10.09 | 10.09 | 10.09 Mbytes
Step Temp E_pair E_mol TotEng Press
510000 125.69806 0.65355548 0 75.215284 12.743725
515000 109.99125 0.57204666 0 65.816791 11.218717
520000 123.71105 0 0 73.383068 11.18169
525000 120.90739 0.47102104 0 72.191012 12.036507
530000 127.52833 0.18148039 0 75.828889 12.038676
535000 124.18339 0.69248013 0 74.355734 12.596553
540000 128.81969 0.60748703 0 77.020903 12.902356
545000 124.35702 0.10988472 0 73.876133 11.571357
550000 119.57039 0.8196881 0 71.746593 12.315037
555000 117.491 0.0793891 0 69.772839 10.993933
560000 125.44655 0.35335778 0 74.76589 12.030963
565000 131.21685 0.22410442 0 78.05947 12.385424
570000 132.59967 0.83870325 0 79.494333 13.487199
575000 102.43599 0.38072805 0 61.143833 10.155351
580000 126.19151 0.57017397 0 75.424603 12.666781
585000 116.79746 0.4369668 0 69.719025 11.554785
590000 122.41465 0.2492273 0 72.863298 11.805508
595000 118.7465 0.66776916 0 71.105962 12.288023
600000 127.038 0.83905373 0 76.195606 13.304668
605000 135.18444 0.10312911 0 80.291995 12.521277
610000 114.93544 0.67376774 0 68.851308 11.84104
615000 125.90268 0.010033784 0 74.693136 11.458968
620000 115.25258 0.52941723 0 68.895079 11.70145
625000 123.50483 1.6840821 0 74.944828 13.799998
630000 120.55686 0.87657326 0 72.388634 12.517387
635000 129.33824 0.32665955 0 77.047669 12.685944
640000 116.73052 0.38820504 0 69.630556 11.61418
645000 117.6654 0.31747754 0 70.114383 11.222709
650000 120.85328 1.1496486 0 72.837545 12.988237
655000 120.36313 0.28507367 0 71.682217 11.63084
660000 118.31116 0.47196278 0 70.651917 11.852522
665000 118.77239 0.79288949 0 71.246437 12.285224
670000 110.94732 0.72535278 0 66.537216 11.577347
675000 107.28853 0.16163415 0 63.803171 10.168461
680000 109.23549 0.39938504 0 65.195822 10.959722
685000 120.24152 0.37945396 0 71.704465 11.872898
690000 120.26818 0.32279902 0 71.663625 11.606217
695000 110.94772 0.4867071 0 66.298808 11.152009
700000 124.00892 0.338687 0 73.898444 12.104229
705000 133.24857 0.079956664 0 79.120502 12.317152
710000 127.12516 0.10562018 0 75.513878 11.797686
Loop time of 25.4847 on 8 procs for 200000 steps with 200 atoms
Performance: 1356.107 ns/day, 0.018 hours/ns, 7847.842 timesteps/s, 1.570 Matom-step/s
809.0% CPU use with 1 MPI tasks x 8 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 2.1978 | 2.1978 | 2.1978 | 0.0 | 8.62
Neigh | 0.12482 | 0.12482 | 0.12482 | 0.0 | 0.49
Comm | 0.50736 | 0.50736 | 0.50736 | 0.0 | 1.99
Output | 0.41049 | 0.41049 | 0.41049 | 0.0 | 1.61
Modify | 21.967 | 21.967 | 21.967 | 0.0 | 86.20
Other | | 0.2771 | | | 1.09
Nlocal: 200 ave 200 max 200 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 163 ave 163 max 163 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 69 ave 69 max 69 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 69
Ave neighs/atom = 0.345
Neighbor list builds = 2200
Dangerous builds = 0
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
Last active /omp style is pair_style lj/cut/omp
Setting up Verlet run ...
Unit style : real
Current step : 710000
Time step : 2
Per MPI rank memory allocation (min/avg/max) = 10.09 | 10.09 | 10.09 Mbytes
Step Temp E_pair E_mol TotEng Press
710000 127.12516 0.10562018 0 75.513878 11.797686
715000 117.67302 0.68981506 0 70.491241 12.15415
720000 113.44641 1.7606269 0 69.054903 12.829722
725000 123.45177 0.2133357 0 73.442606 11.702497
730000 118.88442 0.7762723 0 71.296273 12.280715
Loop time of 2.51293 on 8 procs for 20000 steps with 200 atoms
Performance: 1375.286 ns/day, 0.017 hours/ns, 7958.834 timesteps/s, 1.592 Matom-step/s
815.8% CPU use with 1 MPI tasks x 8 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.21995 | 0.21995 | 0.21995 | 0.0 | 8.75
Neigh | 0.012938 | 0.012938 | 0.012938 | 0.0 | 0.51
Comm | 0.050879 | 0.050879 | 0.050879 | 0.0 | 2.02
Output | 8.1775e-05 | 8.1775e-05 | 8.1775e-05 | 0.0 | 0.00
Modify | 2.2014 | 2.2014 | 2.2014 | 0.0 | 87.60
Other | | 0.02767 | | | 1.10
Nlocal: 200 ave 200 max 200 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 180 ave 180 max 180 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 62 ave 62 max 62 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 62
Ave neighs/atom = 0.31
Neighbor list builds = 224
Dangerous builds = 0
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
Last active /omp style is pair_style lj/cut/omp
Setting up Verlet run ...
Unit style : real
Current step : 730000
Time step : 2
Per MPI rank memory allocation (min/avg/max) = 10.09 | 10.09 | 10.09 Mbytes
Step Temp E_pair E_mol TotEng Press
730000 118.88442 0.7762723 0 71.296273 12.280715
735000 119.96929 0.32524784 0 71.488772 11.558774
740000 118.81425 0.029715425 0 70.508097 10.890925
745000 110.12857 1.6049827 0 66.931181 12.671299
750000 123.84314 0.36217508 0 73.823596 12.113379
755000 122.53805 0.58320252 0 73.270468 11.963727
760000 121.81699 0.54835149 0 72.8079 12.301123
765000 114.45457 0.074100873 0 67.966398 10.672169
770000 121.66039 0.47245879 0 72.639116 11.977405
775000 130.28913 0.16647039 0 77.451536 12.24503
780000 122.52594 0.18214746 0 72.862234 11.48261
785000 124.75725 1.1580752 0 75.16173 13.662
790000 114.90137 0.70279237 0 68.860127 11.779387
795000 120.38559 0.18239584 0 71.592864 11.340396
800000 114.72497 0.095725756 0 68.148423 10.762879
805000 122.86805 0.32569722 0 73.208713 11.866035
810000 119.20492 0.96100258 0 71.671122 12.498606
815000 118.29084 0.51774978 0 70.685649 11.877946
820000 114.88904 0.58537149 0 68.735389 11.412797
825000 114.05448 0.25001295 0 67.904984 11.067949
830000 119.34602 0.24017209 0 71.033988 11.328344
835000 106.78562 1.1192432 0 64.462466 11.648435
840000 109.12053 1.0453046 0 65.773554 11.570417
845000 124.16021 0.9646445 0 74.614148 13.298709
850000 115.47482 0.29214285 0 68.789634 11.044241
855000 123.55457 0.19344397 0 73.483694 11.676789
860000 116.81186 0.50745943 0 69.798059 11.649673
865000 113.49656 0.26402052 0 67.588046 10.904842
870000 115.98798 0.14792682 0 68.949815 10.857517
875000 113.63922 0.079725481 0 67.488372 10.563023
880000 126.6838 0.56146597 0 75.707915 12.745557
885000 120.42995 0.77220133 0 72.208984 12.357401
890000 116.77829 0.86333371 0 70.13402 12.486366
895000 114.79911 0.34968177 0 68.446357 11.217433
900000 122.48335 0.26334879 0 72.918169 11.796904
905000 119.22533 0.55382825 0 71.276052 11.834271
910000 112.09702 0.26920089 0 66.763048 10.825759
915000 117.4566 0.45945649 0 70.132502 11.668494
920000 118.20647 1.0017454 0 71.119603 12.165979
925000 127.13481 0.056825519 0 75.470806 11.732718
930000 113.21005 0.8638118 0 68.017886 12.089983
Loop time of 26.0507 on 8 procs for 200000 steps with 200 atoms
Performance: 1326.643 ns/day, 0.018 hours/ns, 7677.334 timesteps/s, 1.535 Matom-step/s
805.8% CPU use with 1 MPI tasks x 8 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 2.2181 | 2.2181 | 2.2181 | 0.0 | 8.51
Neigh | 0.12791 | 0.12791 | 0.12791 | 0.0 | 0.49
Comm | 0.54009 | 0.54009 | 0.54009 | 0.0 | 2.07
Output | 0.47627 | 0.47627 | 0.47627 | 0.0 | 1.83
Modify | 22.41 | 22.41 | 22.41 | 0.0 | 86.02
Other | | 0.2785 | | | 1.07
Nlocal: 200 ave 200 max 200 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 163 ave 163 max 163 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 62 ave 62 max 62 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 62
Ave neighs/atom = 0.31
Neighbor list builds = 2196
Dangerous builds = 0
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
Last active /omp style is pair_style lj/cut/omp
Setting up Verlet run ...
Unit style : real
Current step : 930000
Time step : 2
Per MPI rank memory allocation (min/avg/max) = 10.09 | 10.09 | 10.09 Mbytes
Step Temp E_pair E_mol TotEng Press
930000 113.21005 0.8638118 0 68.017886 12.089983
935000 121.26516 0.20415105 0 72.136364 11.56932
940000 111.95136 0.17179936 0 66.579239 10.547772
945000 130.42331 0.3263894 0 77.691045 12.531839
950000 121.58125 0.54447345 0 72.664187 12.125019
Loop time of 2.6273 on 8 procs for 20000 steps with 200 atoms
Performance: 1315.418 ns/day, 0.018 hours/ns, 7612.375 timesteps/s, 1.522 Matom-step/s
797.1% CPU use with 1 MPI tasks x 8 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.21882 | 0.21882 | 0.21882 | 0.0 | 8.33
Neigh | 0.012504 | 0.012504 | 0.012504 | 0.0 | 0.48
Comm | 0.051961 | 0.051961 | 0.051961 | 0.0 | 1.98
Output | 0.10502 | 0.10502 | 0.10502 | 0.0 | 4.00
Modify | 2.2111 | 2.2111 | 2.2111 | 0.0 | 84.16
Other | | 0.02792 | | | 1.06
Nlocal: 200 ave 200 max 200 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 182 ave 182 max 182 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 65 ave 65 max 65 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 65
Ave neighs/atom = 0.325
Neighbor list builds = 219
Dangerous builds = 0
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
Last active /omp style is pair_style lj/cut/omp
Setting up Verlet run ...
Unit style : real
Current step : 950000
Time step : 2
Per MPI rank memory allocation (min/avg/max) = 10.09 | 10.09 | 10.09 Mbytes
Step Temp E_pair E_mol TotEng Press
950000 121.58125 0.54447345 0 72.664187 12.125019
955000 119.51346 0.34111297 0 71.234248 11.444266
960000 114.62344 0.19106481 0 68.183537 10.800438
965000 120.44741 0.017039318 0 71.464178 10.980811
970000 119.25085 0.47395668 0 71.211321 11.746451
975000 129.13396 0.55469585 0 77.154533 12.844909
980000 121.58559 0.036913207 0 72.159198 11.165515
985000 122.41079 0.77601685 0 73.387799 12.447772
990000 126.14748 0.71609774 0 75.544411 12.736409
995000 114.87444 0.13272443 0 68.274083 10.837182
1000000 125.4819 0.29631708 0 74.729821 11.971587
1005000 115.2551 0.047160608 0 68.414318 10.622981
1010000 123.31139 0.34434052 0 73.490339 12.062488
1015000 117.65132 0.17460271 0 69.963155 11.102163
1020000 124.13426 0.59896425 0 74.233073 12.620341
1025000 129.36537 0.05679631 0 76.793899 11.875024
1030000 112.90168 0.25704053 0 67.228194 10.979895
1035000 118.65882 0.2483077 0 70.63449 11.272911
1040000 121.04877 0.18305229 0 71.98691 11.552512
1045000 118.96177 0.066715551 0 70.632603 11.032467
1050000 131.35961 0.068284857 0 77.988335 12.170879
1055000 123.3981 0.43107977 0 73.62851 12.151465
1060000 114.90434 0.11442274 0 68.273515 10.692955
1065000 122.59385 0.19467615 0 72.915044 11.508682
1070000 123.6383 0.24754259 0 73.58746 11.743186
1075000 122.18553 1.0154913 0 73.493651 12.68993
1080000 138.20819 0.024718501 0 82.007216 12.628824
1085000 110.48799 0.36095071 0 65.900349 10.836114
1090000 117.4378 0.94385038 0 70.605747 12.396133
1095000 112.9594 0.081065802 0 67.086461 10.494071
1100000 113.66481 0.054941659 0 67.478771 10.468024
1105000 120.11649 0.027668515 0 71.278515 10.982283
1110000 129.18425 0.34221892 0 76.971889 12.532186
1115000 126.60692 0.41542078 0 75.516264 12.441427
1120000 134.9207 0.057789443 0 80.090214 12.400652
1125000 111.11969 0.66593271 0 66.580044 11.487967
1130000 109.58055 0.44597196 0 65.447092 10.955085
1135000 126.41648 0.24088858 0 75.228766 12.053133
1140000 116.96025 0.42878446 0 69.807408 11.591378
1145000 132.89797 0.75865916 0 79.591236 13.723278
1150000 113.36958 0.041123659 0 67.289826 10.42828
Loop time of 26.1105 on 8 procs for 200000 steps with 200 atoms
Performance: 1323.606 ns/day, 0.018 hours/ns, 7659.759 timesteps/s, 1.532 Matom-step/s
809.9% CPU use with 1 MPI tasks x 8 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 2.2379 | 2.2379 | 2.2379 | 0.0 | 8.57
Neigh | 0.12822 | 0.12822 | 0.12822 | 0.0 | 0.49
Comm | 0.52964 | 0.52964 | 0.52964 | 0.0 | 2.03
Output | 0.44167 | 0.44167 | 0.44167 | 0.0 | 1.69
Modify | 22.493 | 22.493 | 22.493 | 0.0 | 86.15
Other | | 0.2798 | | | 1.07
Nlocal: 200 ave 200 max 200 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 160 ave 160 max 160 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 56 ave 56 max 56 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 56
Ave neighs/atom = 0.28
Neighbor list builds = 2204
Dangerous builds = 0
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
Last active /omp style is pair_style lj/cut/omp
Setting up Verlet run ...
Unit style : real
Current step : 1150000
Time step : 2
Per MPI rank memory allocation (min/avg/max) = 10.09 | 10.09 | 10.09 Mbytes
Step Temp E_pair E_mol TotEng Press
1150000 113.36958 0.041123659 0 67.289826 10.42828
1155000 129.80088 0.44804007 0 77.443482 12.844202
1160000 126.18048 0.58933491 0 75.437223 12.479071
1165000 120.26333 0.53155605 0 71.869504 11.960665
1170000 120.38437 0.3774424 0 71.787189 11.950856
Loop time of 2.63961 on 8 procs for 20000 steps with 200 atoms
Performance: 1309.283 ns/day, 0.018 hours/ns, 7576.867 timesteps/s, 1.515 Matom-step/s
822.5% CPU use with 1 MPI tasks x 8 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.23367 | 0.23367 | 0.23367 | 0.0 | 8.85
Neigh | 0.013723 | 0.013723 | 0.013723 | 0.0 | 0.52
Comm | 0.059859 | 0.059859 | 0.059859 | 0.0 | 2.27
Output | 8.8385e-05 | 8.8385e-05 | 8.8385e-05 | 0.0 | 0.00
Modify | 2.3023 | 2.3023 | 2.3023 | 0.0 | 87.22
Other | | 0.02994 | | | 1.13
Nlocal: 200 ave 200 max 200 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 181 ave 181 max 181 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 56 ave 56 max 56 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 56
Ave neighs/atom = 0.28
Neighbor list builds = 220
Dangerous builds = 0
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
Last active /omp style is pair_style lj/cut/omp
Setting up Verlet run ...
Unit style : real
Current step : 1170000
Time step : 2
Per MPI rank memory allocation (min/avg/max) = 10.09 | 10.09 | 10.09 Mbytes
Step Temp E_pair E_mol TotEng Press
1170000 120.38437 0.3774424 0 71.787189 11.950856
1175000 107.6453 0.69658039 0 64.549748 11.012382
1180000 127.73696 0.16130826 0 75.932473 12.067107
1185000 115.89399 0.51335941 0 69.259495 11.431295
1190000 114.40611 0.19129679 0 68.054848 10.816384
1195000 120.367 0.076598727 0 71.476038 11.208303
1200000 112.24557 0.60935087 0 67.19131 11.18173
1205000 131.35829 0.40834905 0 78.327617 12.887244
1210000 127.23482 0.20578355 0 75.67909 12.137514
1215000 114.55614 0.20328423 0 68.155835 10.823902
1220000 112.83928 0.29574044 0 67.229878 10.794147
1225000 126.07653 0.49179872 0 75.278023 12.64075
1230000 124.2623 0.26137204 0 73.971431 11.808882
1235000 124.66688 0.46289956 0 74.412948 12.108766
1240000 121.49157 0.10298736 0 72.169505 11.472104
1245000 119.72645 0.038440852 0 71.057923 11.009399
1250000 119.27915 0.21440311 0 70.968553 11.379387
1255000 116.76802 0.5811698 0 69.845763 11.567201
1260000 113.86891 0.1975248 0 67.742419 10.82419
1265000 111.14618 0.96522984 0 66.895054 11.938026
1270000 118.24978 0.67687524 0 70.82042 12.058418
1275000 109.66782 0.48102651 0 65.533914 10.966294
1280000 118.70652 0.051503856 0 70.465978 10.962419
1285000 120.99669 0.12960284 0 71.902563 11.415751
1290000 111.76083 0.25635617 0 66.550778 10.746143
1295000 118.42855 0.17477529 0 70.424363 11.264569
1300000 119.57567 0.19204901 0 71.122091 11.366625
1305000 125.22358 0.42692184 0 74.707195 12.221887
1310000 140.31496 0.58930343 0 83.821502 14.001094
1315000 117.99634 0.36165162 0 70.354859 11.491049
1320000 111.64746 2.4573533 0 68.684526 13.92884
1325000 118.85218 0.7665651 0 71.267444 12.124297
1330000 121.30839 0.039115428 0 71.996974 11.127161
1335000 124.51896 0.1638838 0 74.026187 11.728395
1340000 126.52717 0.31481356 0 75.368355 12.284163
1345000 125.89587 1.3406067 0 76.019671 13.887527
1350000 128.82728 0.54380931 0 76.961729 12.689841
1355000 115.65763 0.085437088 0 68.691368 10.748118
1360000 110.56491 0.53708988 0 66.122117 11.326157
1365000 122.01706 1.4589752 0 73.8372 13.685687
1370000 114.18616 0.32837613 0 68.061461 11.195137
Loop time of 26.7715 on 8 procs for 200000 steps with 200 atoms
Performance: 1290.926 ns/day, 0.019 hours/ns, 7470.637 timesteps/s, 1.494 Matom-step/s
817.5% CPU use with 1 MPI tasks x 8 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 2.5726 | 2.5726 | 2.5726 | 0.0 | 9.61
Neigh | 0.13235 | 0.13235 | 0.13235 | 0.0 | 0.49
Comm | 0.6012 | 0.6012 | 0.6012 | 0.0 | 2.25
Output | 0.42507 | 0.42507 | 0.42507 | 0.0 | 1.59
Modify | 22.739 | 22.739 | 22.739 | 0.0 | 84.94
Other | | 0.3014 | | | 1.13
Nlocal: 200 ave 200 max 200 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 195 ave 195 max 195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 71 ave 71 max 71 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 71
Ave neighs/atom = 0.355
Neighbor list builds = 2196
Dangerous builds = 0
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
Last active /omp style is pair_style lj/cut/omp
Setting up Verlet run ...
Unit style : real
Current step : 1370000
Time step : 2
Per MPI rank memory allocation (min/avg/max) = 10.09 | 10.09 | 10.09 Mbytes
Step Temp E_pair E_mol TotEng Press
1370000 114.18616 0.32837613 0 68.061461 11.195137
1375000 123.47862 0.58284484 0 73.828038 12.57031
1380000 120.38323 0.32567714 0 71.734746 11.52313
1385000 118.05837 0.27681149 0 70.306817 11.318628
1390000 125.37204 1.1718734 0 75.540208 13.401261
Loop time of 2.56381 on 8 procs for 20000 steps with 200 atoms
Performance: 1347.996 ns/day, 0.018 hours/ns, 7800.900 timesteps/s, 1.560 Matom-step/s
832.8% CPU use with 1 MPI tasks x 8 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.24884 | 0.24884 | 0.24884 | 0.0 | 9.71
Neigh | 0.013061 | 0.013061 | 0.013061 | 0.0 | 0.51
Comm | 0.059863 | 0.059863 | 0.059863 | 0.0 | 2.33
Output | 8.5909e-05 | 8.5909e-05 | 8.5909e-05 | 0.0 | 0.00
Modify | 2.2122 | 2.2122 | 2.2122 | 0.0 | 86.29
Other | | 0.02978 | | | 1.16
Nlocal: 200 ave 200 max 200 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 190 ave 190 max 190 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 73 ave 73 max 73 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 73
Ave neighs/atom = 0.365
Neighbor list builds = 220
Dangerous builds = 0
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
Last active /omp style is pair_style lj/cut/omp
Setting up Verlet run ...
Unit style : real
Current step : 1390000
Time step : 2
Per MPI rank memory allocation (min/avg/max) = 10.09 | 10.09 | 10.09 Mbytes
Step Temp E_pair E_mol TotEng Press
1390000 125.37204 1.1718734 0 75.540208 13.401261
1395000 114.89191 1.3265876 0 69.478306 12.856447
1400000 126.49815 0.26506084 0 75.301388 12.133428
1405000 119.05998 0.81522551 0 71.439367 12.139059
1410000 130.83653 0.66771541 0 78.277488 13.28154
1415000 113.70556 0.20604797 0 67.654048 10.844667
1420000 119.24191 0.40236648 0 71.134426 11.703557
1425000 116.20834 0.6230023 0 69.555607 11.951818
1430000 133.58076 0.24752236 0 79.485119 12.781031
1435000 116.44273 0.0039988623 0 69.075635 10.562855
1440000 114.89559 0.59491054 0 68.748817 11.418224
1445000 106.89045 0.35032061 0 63.755728 10.334715
1450000 128.24675 0.33398328 0 76.407542 12.366235
1455000 121.81009 0.55815102 0 72.813609 12.17168
1460000 114.13481 0.20977985 0 67.912403 10.93777
1465000 107.92119 0.14570077 0 64.16252 10.219671
1470000 117.1399 0.29571336 0 69.780899 11.292947
1475000 112.37741 0.36489123 0 67.02506 11.134454
1480000 126.55155 0.38942693 0 75.457425 12.301595
1485000 114.87075 0.50062703 0 68.639799 11.507009
1490000 121.68915 0.64511042 0 72.828826 12.370281
1495000 132.65697 1.2011391 0 79.890762 14.14629
1500000 119.19425 0.60910722 0 71.312894 11.854234
1505000 124.32296 0.54275398 0 74.288799 12.464623
1510000 124.97751 0.26419104 0 74.398498 11.993133
1515000 113.04493 0.74533281 0 67.801457 11.669438
1520000 130.54346 0.44192489 0 77.877852 12.747289
1525000 114.67943 0.35215656 0 68.37784 11.237376
1530000 131.29506 0.074960815 0 77.956721 12.191859
1535000 120.48189 0.29833498 0 71.765927 11.784151
1540000 113.34692 0.45440463 0 67.689667 11.364156
1545000 121.89904 0.0066107869 0 72.314828 11.070652
1550000 121.83123 0.53338333 0 72.80138 12.163826
1555000 115.91689 0.3774171 0 69.137135 11.396156
1560000 126.47959 0.26943147 0 75.294744 11.937286
1565000 125.6912 0.1032037 0 74.660859 11.686696
1570000 146.05448 0.29144113 0 86.928212 13.967944
1575000 120.92974 0.34067772 0 72.073923 11.702232
1580000 113.83316 0.32144677 0 67.84514 11.075108
1585000 111.34004 0.38241896 0 66.427236 10.945362
1590000 109.57347 0.26055647 0 65.257482 10.68975
Loop time of 26.8878 on 8 procs for 200000 steps with 200 atoms
Performance: 1285.341 ns/day, 0.019 hours/ns, 7438.314 timesteps/s, 1.488 Matom-step/s
825.3% CPU use with 1 MPI tasks x 8 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 2.5966 | 2.5966 | 2.5966 | 0.0 | 9.66
Neigh | 0.13706 | 0.13706 | 0.13706 | 0.0 | 0.51
Comm | 0.57639 | 0.57639 | 0.57639 | 0.0 | 2.14
Output | 0.43024 | 0.43024 | 0.43024 | 0.0 | 1.60
Modify | 22.856 | 22.856 | 22.856 | 0.0 | 85.01
Other | | 0.291 | | | 1.08
Nlocal: 200 ave 200 max 200 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 154 ave 154 max 154 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 59 ave 59 max 59 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 59
Ave neighs/atom = 0.295
Neighbor list builds = 2202
Dangerous builds = 0
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
Last active /omp style is pair_style lj/cut/omp
Setting up Verlet run ...
Unit style : real
Current step : 1590000
Time step : 2
Per MPI rank memory allocation (min/avg/max) = 10.09 | 10.09 | 10.09 Mbytes
Step Temp E_pair E_mol TotEng Press
1590000 109.57347 0.26055647 0 65.257482 10.68975
1595000 122.01654 0.46449824 0 72.842414 11.972271
1600000 118.64835 0.068507287 0 70.44848 10.96534
1605000 123.93407 0.2600008 0 73.775361 11.931496
1610000 113.04987 0.021590014 0 67.080647 10.310176
Loop time of 2.86288 on 8 procs for 20000 steps with 200 atoms
Performance: 1207.177 ns/day, 0.020 hours/ns, 6985.977 timesteps/s, 1.397 Matom-step/s
812.1% CPU use with 1 MPI tasks x 8 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.26576 | 0.26576 | 0.26576 | 0.0 | 9.28
Neigh | 0.013908 | 0.013908 | 0.013908 | 0.0 | 0.49
Comm | 0.059887 | 0.059887 | 0.059887 | 0.0 | 2.09
Output | 0.1155 | 0.1155 | 0.1155 | 0.0 | 4.03
Modify | 2.3777 | 2.3777 | 2.3777 | 0.0 | 83.05
Other | | 0.03016 | | | 1.05
Nlocal: 200 ave 200 max 200 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 167 ave 167 max 167 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 54 ave 54 max 54 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 54
Ave neighs/atom = 0.27
Neighbor list builds = 214
Dangerous builds = 0
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
Last active /omp style is pair_style lj/cut/omp
Setting up Verlet run ...
Unit style : real
Current step : 1610000
Time step : 2
Per MPI rank memory allocation (min/avg/max) = 10.09 | 10.09 | 10.09 Mbytes
Step Temp E_pair E_mol TotEng Press
1610000 113.04987 0.021590014 0 67.080647 10.310176
1615000 125.81268 0.38602267 0 75.015739 12.313962
1620000 121.50243 0.15401808 0 72.226977 11.450145
1625000 119.93217 0.44666499 0 71.588176 11.891868
1630000 123.14971 0.39539005 0 73.445481 11.980622
1635000 123.15773 0.29813572 0 73.352989 12.045495
1640000 131.33069 0.48095985 0 78.383857 12.974473
1645000 124.2022 0.55952316 0 74.23393 12.478357
1650000 119.34156 0.12139364 0 70.912563 11.198678
1655000 112.21892 0.16107174 0 66.727224 10.552879
1660000 115.2914 0.25055487 0 68.639244 11.059586
1665000 122.29666 0.40285037 0 72.946927 11.845402
1670000 115.36576 0.16535075 0 68.598151 10.881439
1675000 121.5055 0.1484346 0 72.223212 11.384466
1680000 100.77369 0.74289 0 60.519947 10.596056
1685000 129.13505 0.38157936 0 76.982065 12.587608
1690000 125.4681 0.4232747 0 74.848594 12.2226
1695000 123.57287 0.10596454 0 73.407068 11.551884
1700000 112.1471 0.089158999 0 66.61271 10.420707
1705000 127.01049 0.56971877 0 75.909951 12.779914
1710000 112.47638 0.53660969 0 67.255486 11.457325
1715000 128.73178 0.110549 0 76.471818 12.057299
1720000 128.71596 0.17476756 0 76.526654 12.194154
1725000 116.43496 0.60075552 0 69.667786 11.563565
1730000 123.66917 0.51326735 0 73.871497 12.373561
1735000 114.13753 0.12328792 0 67.827523 10.709218
1740000 119.74057 0.21109022 0 71.238948 11.460164
1745000 121.97786 0.34256438 0 72.697539 11.889952
1750000 105.13593 1.1625019 0 63.527158 11.896586
1755000 106.45319 0.90246009 0 64.048493 11.392842
1760000 115.85208 0.45486546 0 69.17614 11.61151
1765000 137.13834 1.1810938 0 82.528979 14.657453
1770000 106.19636 0.48096471 0 63.474648 10.954084
1775000 116.72909 0.47117857 0 69.712681 11.721093
1780000 129.79091 0.34220809 0 77.331734 12.613112
1785000 112.73674 0.27087786 0 67.14419 10.858396
1790000 121.74625 0.57843239 0 72.796021 12.132912
1795000 112.71494 0.16851474 0 67.028897 10.648554
1800000 112.17319 0.18561432 0 66.724644 10.642262
1805000 124.97764 0.7028004 0 74.837189 12.650947
1810000 121.26088 0.071817096 0 72.001493 11.236355
Loop time of 27.6057 on 8 procs for 200000 steps with 200 atoms
Performance: 1251.915 ns/day, 0.019 hours/ns, 7244.878 timesteps/s, 1.449 Matom-step/s
831.8% CPU use with 1 MPI tasks x 8 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 2.5899 | 2.5899 | 2.5899 | 0.0 | 9.38
Neigh | 0.1331 | 0.1331 | 0.1331 | 0.0 | 0.48
Comm | 0.56741 | 0.56741 | 0.56741 | 0.0 | 2.06
Output | 0.47221 | 0.47221 | 0.47221 | 0.0 | 1.71
Modify | 23.56 | 23.56 | 23.56 | 0.0 | 85.34
Other | | 0.2834 | | | 1.03
Nlocal: 200 ave 200 max 200 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 173 ave 173 max 173 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 64 ave 64 max 64 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 64
Ave neighs/atom = 0.32
Neighbor list builds = 2203
Dangerous builds = 0
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
Last active /omp style is pair_style lj/cut/omp
Setting up Verlet run ...
Unit style : real
Current step : 1810000
Time step : 2
Per MPI rank memory allocation (min/avg/max) = 10.09 | 10.09 | 10.09 Mbytes
Step Temp E_pair E_mol TotEng Press
1810000 121.26088 0.071817096 0 72.001493 11.236355
1815000 127.68289 0.025585817 0 75.764677 11.664024
1820000 123.66771 0.078281123 0 73.43564 11.506224
1825000 119.5174 0.023711082 0 70.919185 10.939493
1830000 127.05298 0.31133586 0 75.676772 12.258671
Loop time of 2.39197 on 8 procs for 20000 steps with 200 atoms
Performance: 1444.835 ns/day, 0.017 hours/ns, 8361.315 timesteps/s, 1.672 Matom-step/s
842.1% CPU use with 1 MPI tasks x 8 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total