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improved.min.log
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167 lines (162 loc) · 6.82 KB
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using 8 OpenMP thread(s) per MPI task
using multi-threaded neighbor list subroutines
Created orthogonal box = (-20 -20 -20) to (20 20 20)
1 by 1 by 1 MPI processor grid
Created 1000 atoms
using lattice units in orthogonal box = (-20 -20 -20) to (20 20 20)
create_atoms CPU = 0.001 seconds
Created 150 atoms
using lattice units in orthogonal box = (-20 -20 -20) to (20 20 20)
create_atoms CPU = 0.000 seconds
Generated 1 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 = 4.3
ghost atom cutoff = 4.3
binsize = 2.15, bins = 19 19 19
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 cg style minimization ...
Unit style : lj
Current step : 0
Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes
Step TotEng Press
0 54761786 3936022.4
10 176.91911 12.863396
20 -0.11205829 0.010652824
30 -0.30111788 -0.0017497658
40 -0.35254802 -0.001887464
50 -0.38729228 -0.0015091815
60 -0.4211304 -0.0014600849
70 -0.45426771 -0.0014537976
80 -0.48038274 -0.0012997883
90 -0.50163775 -0.0011680016
100 -0.52151941 -0.0011791364
110 -0.53866774 -0.0010309661
120 -0.55044406 -0.0010001938
130 -0.56366692 -0.0011643297
140 -0.57899488 -0.0009797283
150 -0.5963819 -0.0010400132
160 -0.61002679 -0.0010129188
170 -0.62179364 -0.00098485447
180 -0.63611906 -0.00090648163
190 -0.64642099 -0.000859569
200 -0.6592561 -0.00081560214
210 -0.66881981 -0.00098696926
220 -0.68881622 -0.00098693914
230 -0.70730015 -0.00087075503
240 -0.7194967 -0.00084859744
250 -0.72805174 -0.00075921585
260 -0.74332908 -0.00084461619
270 -0.75797638 -0.0008105387
280 -0.76965606 -0.00089012487
290 -0.78166177 -0.00079470219
300 -0.79339379 -0.00083366621
310 -0.80429865 -0.00067170898
320 -0.81430164 -0.00086881517
330 -0.82472125 -0.00091018528
340 -0.8374806 -0.00079232741
350 -0.84846695 -0.00085794428
360 -0.86353637 -0.00083847471
370 -0.87707394 -0.0010556514
380 -0.88859363 -0.0008160601
390 -0.90046015 -0.00098574725
400 -0.91714548 -0.00079306685
410 -0.9305283 -0.0008990471
420 -0.94432882 -0.00067475102
430 -0.95719228 -0.00066825052
440 -0.96513493 -0.00059413382
450 -0.97722513 -0.0006067788
460 -0.99092981 -0.00066937989
470 -1.001195 -0.00046755847
480 -1.0093395 -0.00047709224
490 -1.0152011 -0.00041960592
500 -1.0220654 -0.00055340573
510 -1.0327648 -0.00055925672
520 -1.0397095 -0.00058485381
530 -1.0439799 -0.00052168531
540 -1.0532762 -0.00052507494
550 -1.0580754 -0.00055851018
560 -1.0629387 -0.00063883014
570 -1.0726912 -0.00058233725
580 -1.0805042 -0.00051109857
590 -1.0892957 -0.00056762995
600 -1.094905 -0.00057482607
610 -1.0997733 -0.0005814013
620 -1.1079174 -0.00058094402
630 -1.1169692 -0.00056923325
640 -1.1251539 -0.00062559912
650 -1.1335934 -0.00050994051
660 -1.1391963 -0.00054617354
670 -1.1450314 -0.00048208338
680 -1.1520798 -0.00062511746
690 -1.1595918 -0.00055964147
700 -1.1662469 -0.0004773895
710 -1.1712293 -0.00049354384
720 -1.17641 -0.00044283008
730 -1.1829704 -0.00051043683
740 -1.1894613 -0.00058008299
750 -1.2001753 -0.00059495655
760 -1.2072788 -0.00049525285
770 -1.2121429 -0.00051619546
780 -1.2193466 -0.0005642907
790 -1.2295715 -0.00057965055
800 -1.2348375 -0.00050282052
810 -1.2398868 -0.00050295903
820 -1.2445682 -0.00051008287
830 -1.249363 -0.00052432997
840 -1.2547425 -0.00050750011
850 -1.2591896 -0.00041418748
860 -1.2681549 -0.00049612953
870 -1.2753284 -0.00043909014
880 -1.2815564 -0.0005012037
890 -1.2874537 -0.00051553646
900 -1.2927225 -0.00046251677
910 -1.2996896 -0.00060394453
920 -1.3070614 -0.00063410104
930 -1.3131187 -0.0005156457
940 -1.3206692 -0.00051230256
950 -1.3280126 -0.00048864778
960 -1.3366366 -0.0005908634
970 -1.3422344 -0.00052708995
980 -1.3509009 -0.00062855692
990 -1.3621364 -0.00057827024
1000 -1.3722835 -0.00049492281
Loop time of 0.126597 on 8 procs for 1000 steps with 1150 atoms
884.9% CPU use with 1 MPI tasks x 8 OpenMP threads
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
54761786.280003 -1.37145523859299 -1.37228351583272
Force two-norm initial, final = 1.7244393e+12 10.937962
Force max component initial, final = 7.5319478e+11 3.5357557
Final line search alpha, max atom move = 0.026631138 0.094161197
Iterations, force evaluations = 1000 1938
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.045 | 0.045 | 0.045 | 0.0 | 35.55
Neigh | 0.022573 | 0.022573 | 0.022573 | 0.0 | 17.83
Comm | 0.015767 | 0.015767 | 0.015767 | 0.0 | 12.45
Output | 0.000642 | 0.000642 | 0.000642 | 0.0 | 0.51
Modify | 0.014301 | 0.014301 | 0.014301 | 0.0 | 11.30
Other | | 0.02832 | | | 22.37
Nlocal: 1150 ave 1150 max 1150 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 965 ave 965 max 965 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3672 ave 3672 max 3672 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3672
Ave neighs/atom = 3.1930435
Neighbor list builds = 326
Dangerous builds = 0
System init for write_data ...
Generated 1 of 1 mixed pair_coeff terms from geometric mixing rule
Last active /omp style is pair_style lj/cut/omp