#------------------------------------------------------------------------------- # Stage 2.2: Minimization #------------------------------------------------------------------------------- min_style cg min_modify dmax 0.05 line fast reset_timestep 0 thermo_style custom step fmax fnorm press vol v_sysdensity v_sxx v_syy v_szz v_syz v_sxz v_sxy pe v_cella v_cellb v_cellc v_cellalpha v_cellbeta v_cellgamma v_sum_fx v_sum_fy v_sum_fz WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:888) dump sci all custom 1000 2.2.xyz id mol type q xs ys zs thermo 100 minimize 0.0 1.0 1000 10000 PPPM initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.24355723 grid = 27 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0035057422 estimated relative force accuracy = 1.0557438e-05 using double precision KISS FFT 3d grid and FFT values/proc = 15640 6048 generated 0 of 1 mixed pair_coeff terms from sixthpower mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 14 ghost atom cutoff = 14 binsize = 7, bins = 6 6 18 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/class2/coul/long, perpetual attributes: half, newton on pair build: half/bin/newton stencil: half/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 9.428 | 12.2 | 16 Mbytes Step Fmax Fnorm Press Volume v_sysdensity v_sxx v_syy v_szz v_syz v_sxz v_sxy PotEng v_cella v_cellb v_cellc v_cellalpha v_cellbeta v_cellgamma v_sum_fx v_sum_fy v_sum_fz 0 1916.8929 9769.7307 -1692.6154 201600 0.32645551 2320.1859 1668.5421 1089.1182 165.72562 443.42603 1334.6287 36269.002 40 40 126 1.5707963 1.5707963 1.5707963 3.2400749e-12 2.0463631e-12 -1.3073986e-12 100 140.66061 333.75294 -1253.4908 201600 0.32645551 1389.939 1246.1964 1124.3371 -66.631835 54.432221 74.923301 -26699.395 40 40 126 1.5707963 1.5707963 1.5707963 -2.6290081e-13 1.5933921e-12 -2.0605739e-12 200 12.86606 92.952318 -1114.2694 201600 0.32645551 1373.1958 1167.421 802.19146 3.5404706 -35.104771 105.79637 -29210.706 40 40 126 1.5707963 1.5707963 1.5707963 1.3962165e-12 -6.9277917e-13 -1.2434498e-13 300 18.532292 89.987503 -946.35511 201600 0.32645551 1179.5848 1036.1322 623.3483 -17.084711 -46.986815 48.96703 -29977.318 40 40 126 1.5707963 1.5707963 1.5707963 -1.8509638e-12 8.1445961e-13 1.4921397e-12 400 10.946741 58.447597 -717.61528 201600 0.32645551 985.38029 824.14541 343.32014 -51.431455 -62.766354 28.220907 -30275.871 40 40 126 1.5707963 1.5707963 1.5707963 -7.6916251e-13 3.415046e-13 9.876544e-13 500 6.7224677 39.088771 -648.653 201600 0.32645551 902.54036 812.87365 230.54498 -57.875829 -53.171317 14.264557 -30427.3 40 40 126 1.5707963 1.5707963 1.5707963 -2.2382096e-13 1.4694912e-12 -4.1104897e-12 600 3.9709757 23.83884 -556.60496 201600 0.32645551 771.03908 753.55759 145.21822 -52.307261 -49.451739 34.926356 -30531.151 40 40 126 1.5707963 1.5707963 1.5707963 2.6290081e-13 2.717826e-13 4.4408921e-14 700 2.1943524 16.082401 -523.97403 201600 0.32645551 724.95889 715.95613 131.00708 -43.469996 -39.953762 50.584921 -30591.726 40 40 126 1.5707963 1.5707963 1.5707963 1.7337243e-12 -1.0569323e-13 -1.1413093e-13 800 1.9145946 14.514936 -466.47386 201600 0.32645551 682.51956 630.74154 86.160479 -36.034012 -25.978619 65.962043 -30640.257 40 40 126 1.5707963 1.5707963 1.5707963 -1.0826895e-12 -1.7199575e-12 -5.0781601e-13 900 1.3099336 8.3580182 -446.69589 201600 0.32645551 657.72531 617.7548 64.607555 -19.044537 -26.829643 65.90354 -30660.347 40 40 126 1.5707963 1.5707963 1.5707963 -1.3025137e-12 -2.9228842e-12 -2.3625546e-12 1000 3.2707632 20.670271 -440.40794 201600 0.32645551 640.94319 644.06619 36.214437 -12.973149 -22.549902 76.150944 -30690.4 40 40 126 1.5707963 1.5707963 1.5707963 -2.2017943e-12 9.5123909e-13 -8.353318e-13 Loop time of 67.3735 on 8 procs for 1000 steps with 6600 atoms 98.1% CPU use with 8 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 36269.0019130392 -30690.1674590041 -30690.399796443 Force two-norm initial, final = 9769.7307 20.670271 Force max component initial, final = 1916.8929 3.2707632 Final line search alpha, max atom move = 0.0016866894 0.0055167618 Iterations, force evaluations = 1000 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00079602 | 21.751 | 58.474 | 516.2 | 32.28 Bond | 0.0015176 | 0.074392 | 0.17884 | 27.7 | 0.11 Kspace | 6.4704 | 43.387 | 65.392 | 368.0 | 64.40 Neigh | 1.4731 | 1.4795 | 1.485 | 0.4 | 2.20 Comm | 0.030484 | 0.3591 | 0.62194 | 42.2 | 0.53 Output | 0.0059019 | 0.0059294 | 0.0060809 | 0.1 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3161 | | | 0.47 Nlocal: 825 ave 1995 max 0 min Histogram: 4 0 0 0 0 0 2 0 0 2 Nghost: 5537.25 ave 11212 max 0 min Histogram: 2 2 0 0 0 0 0 0 2 2 Neighs: 446694 ave 1.22745e+06 max 0 min Histogram: 4 0 0 0 2 0 0 0 0 2 Total # of neighbors = 3573549 Ave neighs/atom = 541.44682 Ave special neighs/atom = 2 Neighbor list builds = 47 Dangerous builds = 8 undump sci log 2.3_CompressLayer.out