#------------------------------------------------------------------------------- # 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 ... WARNING: System is not charge neutral, net charge = 0.0171 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.31973058 grid = 40 40 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0032868617 estimated relative force accuracy = 9.8982865e-06 using double precision KISS FFT 3d grid and FFT values/proc = 10557 3200 generated 0 of 28 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 = 11.5 ghost atom cutoff = 11.5 binsize = 5.75, bins = 8 8 15 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) = 11.63 | 12.92 | 13.75 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 4358.3722 17545.378 -10234.217 138087.51 0.62909591 4907.8924 10221.304 15573.456 97.066105 1235.4665 -3580.0746 -91495.416 41.029193 41.029193 82.029193 1.5707963 1.5707963 1.5707963 -1.3642421e-12 -4.4337867e-12 8.1854523e-12 100 34.59827 138.29062 -2585.6475 138087.51 0.62909591 2784.4077 3094.3622 1878.1726 -33.177887 89.434898 150.19131 -130513.8 41.029193 41.029193 82.029193 1.5707963 1.5707963 1.5707963 2.6822988e-12 7.8692608e-13 1.4210855e-13 200 18.018802 65.395108 -1934.0365 138087.51 0.62909591 2418.3271 2464.0255 919.75707 -4.5910463 101.09119 103.7519 -131061.5 41.029193 41.029193 82.029193 1.5707963 1.5707963 1.5707963 -3.6415315e-13 -9.8943076e-13 -9.7344355e-13 300 9.4979336 36.004998 -1643.5905 138087.51 0.62909591 2225.4331 2196.9623 508.37619 15.991379 95.779307 154.80382 -131220.02 41.029193 41.029193 82.029193 1.5707963 1.5707963 1.5707963 -3.5527137e-15 1.2909673e-12 -2.056133e-13 400 3.8989366 22.691439 -1506.7339 138087.51 0.62909591 2133.5468 2069.7583 316.89657 14.67536 79.448221 175.16003 -131302.05 41.029193 41.029193 82.029193 1.5707963 1.5707963 1.5707963 7.6916251e-13 -1.7217339e-12 -1.9451107e-13 500 2.7655138 20.255734 -1367.7389 138087.51 0.62909591 1999.9679 1947.6431 155.60582 15.480819 48.259805 135.40221 -131353.88 41.029193 41.029193 82.029193 1.5707963 1.5707963 1.5707963 -4.3742787e-13 5.3290705e-15 4.1699977e-13 600 2.9072425 14.539217 -1363.6946 138087.51 0.62909591 1975.3422 1939.6659 176.07554 8.5902152 9.9557839 113.20633 -131387.98 41.029193 41.029193 82.029193 1.5707963 1.5707963 1.5707963 1.2813917e-12 6.9810824e-13 1.2354562e-12 700 4.6773166 16.873249 -1345.4721 138087.51 0.62909591 1960.5575 1899.8716 175.98717 12.551868 -8.878989 100.99515 -131409.12 41.029193 41.029193 82.029193 1.5707963 1.5707963 1.5707963 9.796608e-13 8.0646601e-13 8.31335e-13 800 1.6811601 11.221086 -1353.4969 138087.51 0.62909591 1990.649 1903.938 165.90385 -4.273829 -1.9624722 71.53002 -131441.45 41.029193 41.029193 82.029193 1.5707963 1.5707963 1.5707963 -2.2049029e-13 -1.5157875e-12 1.7037483e-12 900 2.5657679 17.372441 -1350.8282 138087.51 0.62909591 2024.3146 1845.0552 183.11492 -9.3754942 -6.3558273 72.026632 -131463.39 41.029193 41.029193 82.029193 1.5707963 1.5707963 1.5707963 -3.3306691e-13 8.0557783e-13 -3.9790393e-13 1000 1.7862304 11.845359 -1332.8353 138087.51 0.62909591 2026.1192 1817.3986 154.98815 -5.0576437 -10.566422 56.066626 -131475.48 41.029193 41.029193 82.029193 1.5707963 1.5707963 1.5707963 1.0058621e-12 1.0036416e-12 2.0814461e-12 Loop time of 9.32183 on 32 procs for 1000 steps with 6387 atoms 98.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -91495.416176744 -131475.396817918 -131475.483072067 Force two-norm initial, final = 17545.378 11.845359 Force max component initial, final = 4358.3722 1.7862304 Final line search alpha, max atom move = 0.0021015811 0.0037539082 Iterations, force evaluations = 1000 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0014366 | 2.4733 | 5.4022 | 157.3 | 26.53 Bond | 0.0016415 | 0.017571 | 0.036582 | 11.5 | 0.19 Kspace | 3.3517 | 6.3034 | 8.8202 | 99.6 | 67.62 Neigh | 0.11758 | 0.11881 | 0.12091 | 0.3 | 1.27 Comm | 0.16064 | 0.26784 | 0.34572 | 13.5 | 2.87 Output | 0.0061593 | 0.0061669 | 0.0063175 | 0.0 | 0.07 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1347 | | | 1.45 Nlocal: 199.594 ave 434 max 0 min Histogram: 16 0 0 0 0 0 0 0 5 11 Nghost: 2728.78 ave 4135 max 1321 min Histogram: 12 4 0 0 0 0 0 0 1 15 Neighs: 54992.7 ave 121254 max 0 min Histogram: 16 0 0 0 0 0 0 0 7 9 Total # of neighbors = 1759767 Ave neighs/atom = 275.52325 Ave special neighs/atom = 1.8738062 Neighbor list builds = 34 Dangerous builds = 0 undump sci log 2.3_Velocities.out