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using 8 OpenMP thread(s) per MPI task
using multi-threaded neighbor list subroutines
Reading restart file ...
restart file = 29 Aug 2024, LAMMPS = 12 Jun 2025
restoring atom style full from restart
orthogonal box = (-22.399916 -11.128072 -11.128072) to (22.399916 11.128072 11.128072)
1 by 1 by 1 MPI processor grid
restoring pair style lj/cut/coul/long/omp from restart
restoring bond style harmonic/omp from restart
restoring angle style harmonic/omp from restart
restoring dihedral style harmonic/omp from restart
2063 atoms
1394 bonds
772 angles
116 dihedrals
Finding 1-2 1-3 1-4 neighbors ...
special bond factors lj: 0 0 0.5
special bond factors coul: 0 0 1
4 = max # of 1-2 neighbors
6 = max # of 1-3 neighbors
12 = max # of 1-4 neighbors
15 = max # of special neighbors
special bonds CPU = 0.002 seconds
read_restart CPU = 0.009 seconds
2 atoms in group ends
1 atoms in group topull1
1 atoms in group topull2
PPPM initialization ...
using 12-bit tables for long-range coulomb
G vector (1/distance) = 0.30123901
grid = 32 20 20
stencil order = 5
estimated absolute RMS force accuracy = 0.0033927454
estimated relative force accuracy = 1.0217152e-05
using double precision KISS FFT
3d grid and FFT values/proc = 28431 12800
Generated 28 of 28 mixed pair_coeff terms from geometric mixing rule
Unused restart file global fix info:
fix style: npt, fix ID: mynpt
Last active /omp style is kspace_style pppm/omp
Neighbor list info ...
update: every = 1 steps, delay = 0 steps, check = yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 12
ghost atom cutoff = 12
binsize = 6, bins = 8 4 4
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut/coul/long/omp, perpetual
attributes: half, newton on, omp
pair build: half/bin/newton/omp
stencil: half/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : real
Current step : 15790
Time step : 1
Per MPI rank memory allocation (min/avg/max) = 21.61 | 21.61 | 21.61 Mbytes
Step Temp TotEng c_rgyr
15790 309.1003 -4282.8725 4.7843787
16000 299.66771 -4386.302 4.8007672
16250 304.79775 -4339.4478 4.9345361
16500 297.31814 -4314.3481 4.9525573
16750 298.20983 -4423.8697 4.9325322
17000 293.07935 -4403.118 5.0798983
17250 298.05113 -4418.4469 4.8445832
17500 295.12835 -4473.9438 4.860086
17750 307.11094 -4329.9098 5.0059022
18000 296.697 -4442.1315 4.9657037
18250 305.37249 -4354.3547 5.0065173
18500 300.38957 -4414.3046 5.0454388
18750 300.79977 -4452.3243 4.9274912
19000 295.30019 -4406.375 4.7769667
19250 306.65522 -4370.5725 4.7073095
19500 294.27807 -4466.8335 4.5787978
19750 302.50051 -4385.4775 4.5105311
20000 299.21212 -4412.8223 4.5102305
20250 295.53757 -4530.1881 4.5101397
20500 295.03147 -4395.4095 4.3997322
20750 309.51742 -4375.9138 4.549225
21000 297.104 -4442.1653 4.6248867
21250 304.57355 -4403.4201 4.8504731
21500 299.20544 -4439.8067 4.9108209
21750 313.84177 -4364.9041 5.0083862
22000 302.20461 -4469.8588 4.8413416
22250 305.72215 -4411.5719 4.7404884
22500 296.37646 -4392.7362 4.7657547
22750 309.57564 -4284.4169 4.6522798
23000 297.69005 -4379.0863 4.4825356
23250 311.04541 -4282.4899 4.4801973
23500 295.42771 -4386.2228 4.4637702
23750 308.14438 -4337.2765 4.3989013
24000 292.21102 -4424.677 4.2953428
24250 298.79155 -4431.6904 4.1407909
24500 298.94502 -4363.1255 4.3327704
24750 288.05346 -4491.7607 4.2701513
25000 305.51823 -4391.6873 4.2790776
25250 298.37699 -4465.6985 4.360613
25500 290.7865 -4468.8415 4.2714991
25750 306.00119 -4372.748 4.1586624
26000 303.59109 -4481.1011 4.0716345
26250 302.12476 -4442.5054 4.1254384
26500 295.60061 -4532.881 4.1189196
26750 299.48373 -4481.6193 4.0526667
27000 297.19598 -4458.5553 4.0827733
27250 304.80065 -4571.7846 4.1550354
27500 302.30499 -4430.5852 4.2443902
27750 301.89267 -4355.1518 4.4103122
28000 295.71435 -4475.2626 4.2636424
28250 292.94059 -4578.3674 4.0863377
28500 298.21998 -4460.4381 3.8981108
28750 306.31799 -4393.3792 3.8932292
29000 310.46794 -4450.6552 3.9373063
29250 305.04498 -4481.9425 3.9110427
29500 299.92043 -4525.5475 3.9551387
29750 302.68591 -4446.1437 3.7366518
30000 299.5644 -4510.2305 3.566046
30250 295.55726 -4525.944 3.705118
30500 299.632 -4467.0757 3.7045171
30750 289.70458 -4426.4689 3.7433126
30790 301.76089 -4400.7753 3.7950671
Loop time of 96.5781 on 8 procs for 15000 steps with 2063 atoms
Performance: 13.419 ns/day, 1.788 hours/ns, 155.315 timesteps/s, 320.414 katom-step/s
688.4% CPU use with 1 MPI tasks x 8 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 23.829 | 23.829 | 23.829 | 0.0 | 24.67
Bond | 0.37227 | 0.37227 | 0.37227 | 0.0 | 0.39
Kspace | 47.832 | 47.832 | 47.832 | 0.0 | 49.53
Neigh | 3.2902 | 3.2902 | 3.2902 | 0.0 | 3.41
Comm | 1.6532 | 1.6532 | 1.6532 | 0.0 | 1.71
Output | 17.584 | 17.584 | 17.584 | 0.0 | 18.21
Modify | 1.8956 | 1.8956 | 1.8956 | 0.0 | 1.96
Other | | 0.1223 | | | 0.13
Nlocal: 2063 ave 2063 max 2063 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 11684 ave 11684 max 11684 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 692866 ave 692866 max 692866 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 692866
Ave neighs/atom = 335.85361
Ave special neighs/atom = 2.2171595
Neighbor list builds = 802
Dangerous builds = 0
PPPM initialization ...
using 12-bit tables for long-range coulomb
G vector (1/distance) = 0.30123901
grid = 32 20 20
stencil order = 5
estimated absolute RMS force accuracy = 0.0033927454
estimated relative force accuracy = 1.0217152e-05
using double precision KISS FFT
3d grid and FFT values/proc = 28431 12800
Generated 28 of 28 mixed pair_coeff terms from geometric mixing rule
Last active /omp style is kspace_style pppm/omp
Setting up Verlet run ...
Unit style : real
Current step : 30790
Time step : 1
Per MPI rank memory allocation (min/avg/max) = 22.88 | 22.88 | 22.88 Mbytes
Step Temp TotEng c_rgyr
30790 301.76089 -4400.7753 3.7950671
31000 310.45292 -4327.7505 3.8954445
31250 293.66302 -4411.3236 4.3064019
31500 301.11745 -4344.854 4.8322609
31750 298.33184 -4438.5776 5.3823528
32000 305.44846 -4332.3249 6.1484582
32250 296.22984 -4439.94 7.2927858
32500 294.64672 -4516.4428 8.3197867
32750 298.36211 -4397.1639 8.5843439
33000 306.50922 -4372.5255 8.6878913
33250 304.00339 -4422.6478 8.4996569
33500 298.34458 -4436.1021 8.5655569
33750 297.52139 -4447.8466 8.6325884
34000 302.26551 -4379.8241 8.7586893
34250 293.90492 -4502.8659 8.8051443
34500 299.67908 -4393.1954 8.6261803
34750 298.7881 -4508.8344 8.7826762
35000 292.62287 -4431.3409 8.720546
35250 303.48016 -4409.3111 8.8019
35500 298.43112 -4466.7147 8.7842216
35750 298.08627 -4509.7923 8.7057652
36000 304.19994 -4386.6686 8.6433735
36250 301.63009 -4426.2191 8.6338321
36500 308.03597 -4342.1721 8.6452699
36750 287.81074 -4408.7768 8.8912893
37000 297.34075 -4308.3186 8.5273805
37250 298.15783 -4427.7281 8.7081793
37500 294.93807 -4505.8876 8.6844921
37750 293.52436 -4453.9132 8.6724238
38000 305.71117 -4347.7438 8.5559671
38250 296.90916 -4443.3147 8.7512826
38500 298.46536 -4463.2501 8.7123332
38750 298.92776 -4510.0618 8.7304141
39000 292.98591 -4454.9816 8.7775844
39250 303.47999 -4469.284 8.6899503
39500 294.48511 -4483.6383 8.8582427
39750 294.88588 -4414.2733 8.6849293
40000 311.16411 -4309.9509 8.8572476
40250 294.64741 -4463.3693 8.7133209
40500 292.40641 -4540.9846 8.7550676
40750 299.11412 -4456.8767 8.8644473
41000 300.03063 -4540.6433 8.6305636
41250 304.10488 -4516.6446 8.6467413
41500 302.46964 -4473.8007 8.8450866
41750 296.6606 -4386.7404 8.7512384
42000 296.81897 -4504.2321 8.8160732
42250 300.85033 -4448.09 8.8847317
42500 294.84792 -4532.5747 8.7109565
42750 303.10735 -4499.3602 8.7417133
43000 300.73229 -4454.2554 8.8238952
43250 303.28676 -4436.0711 8.7335443
43500 298.36119 -4506.1468 8.7883326
43750 303.78539 -4437.2176 8.7270818
44000 299.08824 -4534.564 8.7293217
44250 302.19941 -4463.2885 8.8003749
44500 304.85036 -4468.1512 8.6418672
44750 297.95541 -4460.4993 8.9081967
45000 300.00504 -4357.45 8.6573992
45250 297.29076 -4421.8588 8.9408556
45500 301.08872 -4518.8138 8.7159765
45750 299.76778 -4456.9923 8.8466492
45790 307.87831 -4427.9164 8.8067172
Loop time of 93.5017 on 8 procs for 15000 steps with 2063 atoms
Performance: 13.861 ns/day, 1.732 hours/ns, 160.425 timesteps/s, 330.957 katom-step/s
689.2% CPU use with 1 MPI tasks x 8 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 22.807 | 22.807 | 22.807 | 0.0 | 24.39
Bond | 0.36573 | 0.36573 | 0.36573 | 0.0 | 0.39
Kspace | 46.283 | 46.283 | 46.283 | 0.0 | 49.50
Neigh | 3.1922 | 3.1922 | 3.1922 | 0.0 | 3.41
Comm | 1.6597 | 1.6597 | 1.6597 | 0.0 | 1.78
Output | 17.103 | 17.103 | 17.103 | 0.0 | 18.29
Modify | 1.981 | 1.981 | 1.981 | 0.0 | 2.12
Other | | 0.1105 | | | 0.12
Nlocal: 2063 ave 2063 max 2063 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 11585 ave 11585 max 11585 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 692558 ave 692558 max 692558 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 692558
Ave neighs/atom = 335.70431
Ave special neighs/atom = 2.2171595
Neighbor list builds = 798
Dangerous builds = 0