#------------------------------------------------------------------------------- # 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 = 0.0206 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.32360719 grid = 40 40 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0032437318 estimated relative force accuracy = 9.768402e-06 using double precision KISS FFT 3d grid and FFT values/proc = 10557 3200 generated 0 of 36 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 = 7 7 14 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) = 11.68 | 12.91 | 13.82 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 46.366383 892.72067 422.63555 120592.96 1.006734 -586.63212 -610.54029 -70.734257 -12.40587 -329.08008 69.175792 -161521.78 40 40 75.3706 1.5707963 1.5707963 1.5707963 2.7640112e-12 5.6843419e-13 -6.3948846e-13 100 29.169658 119.21993 1469.923 120592.96 1.006734 -1766.1978 -1445.4592 -1198.1121 157.5214 47.698174 16.256501 -168128.66 40 40 75.3706 1.5707963 1.5707963 1.5707963 4.2987836e-13 -1.4281909e-12 -1.0871304e-12 200 10.930574 65.065938 1238.5021 120592.96 1.006734 -1651.1458 -1260.0403 -804.32015 142.62027 -26.391116 27.004537 -168775.02 40 40 75.3706 1.5707963 1.5707963 1.5707963 -1.1528556e-12 -1.389111e-12 8.189005e-13 300 10.402945 49.522652 965.78846 120592.96 1.006734 -1464.8895 -1085.3882 -347.08758 154.53643 -134.92001 -31.924763 -169054.72 40 40 75.3706 1.5707963 1.5707963 1.5707963 -6.5547567e-13 2.6423308e-13 5.9863225e-13 400 6.8211251 32.751326 631.53523 120592.96 1.006734 -1122.0695 -793.33504 20.798837 -14.458077 -215.8711 -128.26815 -169235.21 40 40 75.3706 1.5707963 1.5707963 1.5707963 -5.9197092e-13 -1.1044499e-12 1.6955326e-12 500 9.2520929 39.112021 425.88766 120592.96 1.006734 -969.09955 -662.33895 353.77553 -23.667384 -176.93851 -157.58403 -169339.84 40 40 75.3706 1.5707963 1.5707963 1.5707963 4.2632564e-13 7.3052675e-13 -2.1493918e-13 600 4.6852158 25.7908 268.70864 120592.96 1.006734 -808.81618 -527.61932 530.30958 -74.181579 -136.50448 -180.48396 -169424.82 40 40 75.3706 1.5707963 1.5707963 1.5707963 1.6162627e-12 -1.9952928e-12 -1.7539303e-12 700 6.2970775 25.590307 265.60247 120592.96 1.006734 -855.26914 -533.4558 591.91753 -62.417596 -88.414771 -164.13715 -169485.44 40 40 75.3706 1.5707963 1.5707963 1.5707963 -1.5936141e-12 2.0250468e-13 3.9312997e-13 800 2.5342075 16.259767 236.44221 120592.96 1.006734 -881.39898 -470.44485 642.51721 -81.419919 -87.76998 -171.49794 -169522.44 40 40 75.3706 1.5707963 1.5707963 1.5707963 -5.5422333e-13 -2.9340419e-12 4.2432724e-13 900 2.948916 16.10184 225.36444 120592.96 1.006734 -866.3724 -492.65126 682.93034 -55.157809 -80.45666 -176.53918 -169548.37 40 40 75.3706 1.5707963 1.5707963 1.5707963 -1.1075585e-12 1.1169399e-12 -1.6808777e-12 1000 1.7232689 9.9310258 205.44138 120592.96 1.006734 -834.75809 -515.17653 733.61047 -27.483091 -87.880758 -191.33812 -169565.78 40 40 75.3706 1.5707963 1.5707963 1.5707963 3.9790393e-13 6.7190697e-13 1.4988011e-13 Loop time of 11.0764 on 32 procs for 1000 steps with 9101 atoms 98.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -161521.779276778 -169565.688804224 -169565.776149908 Force two-norm initial, final = 892.72067 9.9310258 Force max component initial, final = 46.366383 1.7232689 Final line search alpha, max atom move = 0.0017519822 0.0030191364 Iterations, force evaluations = 1000 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0015429 | 4.0427 | 6.7895 | 121.5 | 36.50 Bond | 0.0021661 | 0.026023 | 0.038974 | 8.4 | 0.23 Kspace | 3.4575 | 6.2333 | 10.316 | 98.9 | 56.28 Neigh | 0.16151 | 0.16257 | 0.16368 | 0.2 | 1.47 Comm | 0.31015 | 0.46907 | 0.5355 | 12.8 | 4.23 Output | 0.0057276 | 0.0057376 | 0.0058822 | 0.0 | 0.05 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1369 | | | 1.24 Nlocal: 284.406 ave 413 max 0 min Histogram: 8 0 0 0 0 0 0 0 11 13 Nghost: 4217.59 ave 5910 max 3026 min Histogram: 8 0 2 14 0 0 0 0 0 8 Neighs: 87504.3 ave 145366 max 0 min Histogram: 8 0 0 0 0 2 5 1 10 6 Total # of neighbors = 2800139 Ave neighs/atom = 307.67377 Ave special neighs/atom = 1.8929788 Neighbor list builds = 35 Dangerous builds = 0 undump sci log 2.3_Velocities.out