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