#------------------------------------------------------------------------------- # 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 = 26588 11664 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) = 10.58 | 17.12 | 29.45 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 4.8601123e-12 -4.0927262e-12 3.0908609e-12 100 133.14261 385.17936 -1300.6466 201600 0.32645551 1444.8268 1298.3522 1158.7609 -64.232716 14.611299 65.300194 -26585.453 40 40 126 1.5707963 1.5707963 1.5707963 2.2026825e-13 2.0028423e-12 -3.4958703e-12 200 22.805798 110.87388 -1162.2293 201600 0.32645551 1441.8622 1178.0122 866.81353 13.86747 -50.235754 97.493561 -29280.273 40 40 126 1.5707963 1.5707963 1.5707963 -6.5281114e-13 1.4459545e-12 -1.8758328e-12 300 13.219381 69.940944 -963.5397 201600 0.32645551 1182.2816 1056.0571 652.28044 14.980794 -31.031629 16.602215 -30045.673 40 40 126 1.5707963 1.5707963 1.5707963 5.5544458e-13 9.9475983e-13 1.563194e-13 400 14.003196 59.661275 -733.05506 201600 0.32645551 936.46822 862.44535 400.25161 -20.932355 -71.598284 38.528071 -30306.291 40 40 126 1.5707963 1.5707963 1.5707963 -3.2684966e-13 -1.3050672e-12 -1.8758328e-12 500 4.5289419 28.2923 -619.15523 201600 0.32645551 866.90836 754.18942 236.3679 -28.693634 -37.268388 25.068155 -30442.39 40 40 126 1.5707963 1.5707963 1.5707963 9.9209529e-13 -4.6185278e-13 -1.463718e-12 600 5.9744069 26.082958 -595.23788 201600 0.32645551 842.26231 744.27273 199.17858 -42.805632 -19.240711 37.580607 -30570.306 40 40 126 1.5707963 1.5707963 1.5707963 -1.0462742e-12 2.7888802e-13 2.0961011e-13 700 3.1535683 18.277495 -559.8141 201600 0.32645551 794.94771 737.60702 146.88757 -23.179027 2.8481669 36.244955 -30625.372 40 40 126 1.5707963 1.5707963 1.5707963 -8.2311935e-13 2.1698199e-12 -4.8849813e-13 800 2.2670029 18.295921 -496.36172 201600 0.32645551 731.15644 658.02696 99.901758 -29.291778 -4.8827594 13.523683 -30678.656 40 40 126 1.5707963 1.5707963 1.5707963 3.8857806e-14 -1.8829382e-13 6.9899642e-13 900 4.6578949 17.455278 -478.46546 201600 0.32645551 723.51326 646.71598 65.167149 -18.682481 -9.1767631 29.238555 -30725.731 40 40 126 1.5707963 1.5707963 1.5707963 -1.8722801e-12 -1.603162e-13 -2.5961455e-12 1000 2.0532322 10.788845 -489.52442 201600 0.32645551 732.72143 671.74329 64.108538 -14.864229 -1.7078258 32.511581 -30752.609 40 40 126 1.5707963 1.5707963 1.5707963 8.7352348e-13 -1.4441781e-12 -9.4591002e-13 Loop time of 127.665 on 4 procs for 1000 steps with 6600 atoms 97.8% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 36269.001913039 -30752.4959384634 -30752.6085691433 Force two-norm initial, final = 9769.7307 10.788845 Force max component initial, final = 1916.8929 2.0532322 Final line search alpha, max atom move = 0.00085129162 0.0017478994 Iterations, force evaluations = 1000 1971 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0011972 | 42.258 | 112.71 | 718.8 | 33.10 Bond | 0.0015058 | 0.15219 | 0.37281 | 40.6 | 0.12 Kspace | 10.814 | 81.612 | 124.21 | 520.2 | 63.93 Neigh | 2.8911 | 2.9003 | 2.9087 | 0.5 | 2.27 Comm | 0.024558 | 0.36587 | 0.60089 | 40.5 | 0.29 Output | 0.0084244 | 0.0084612 | 0.0085659 | 0.1 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3676 | | | 0.29 Nlocal: 1650 ave 3965 max 0 min Histogram: 2 0 0 0 0 0 1 0 0 1 Nghost: 7349.75 ave 14690 max 0 min Histogram: 1 1 0 0 0 0 0 0 1 1 Neighs: 895828 ave 2.44334e+06 max 0 min Histogram: 2 0 0 0 1 0 0 0 0 1 Total # of neighbors = 3583311 Ave neighs/atom = 542.92591 Ave special neighs/atom = 2 Neighbor list builds = 48 Dangerous builds = 8 undump sci Total wall time: 0:02:07