#------------------------------------------------------------------------------- # 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) = 0.32037747 grid = 45 45 72 stencil order = 5 estimated absolute RMS force accuracy = 0.0030966253 estimated relative force accuracy = 9.3253951e-06 using double precision KISS FFT 3d grid and FFT values/proc = 13050 6075 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 = 8 8 16 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) = 12.03 | 13.22 | 14.03 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 3805.679 16538.278 -23205.953 192519.71 0.63061093 19964.222 21736.517 27917.121 -121.9521 462.68553 -3250.5268 -125456.49 45.99654 45.99654 90.99654 1.5707963 1.5707963 1.5707963 -8.412826e-12 -3.524292e-12 1.3642421e-12 100 34.879234 132.39021 -2940.8004 192519.71 0.63061093 3300.0556 3132.5281 2389.8174 -30.285687 -33.596691 -126.09231 -169148.91 45.99654 45.99654 90.99654 1.5707963 1.5707963 1.5707963 -2.7142733e-12 6.3415939e-13 -8.4554586e-13 200 32.064547 75.914451 -2266.7091 192519.71 0.63061093 2753.0385 2556.1273 1490.9617 -57.898064 11.874766 -121.35805 -169845.54 45.99654 45.99654 90.99654 1.5707963 1.5707963 1.5707963 -9.1038288e-13 2.5988101e-12 1.2789769e-12 300 12.882632 41.304106 -1847.3737 192519.71 0.63061093 2398.7211 2283.6702 859.72994 -44.534051 26.867125 -77.803779 -170101.77 45.99654 45.99654 90.99654 1.5707963 1.5707963 1.5707963 1.2754242e-12 -3.0055958e-12 5.6488147e-13 400 12.026516 35.99115 -1557.0228 192519.71 0.63061093 2172.1092 2021.6165 477.3426 -18.658255 18.78673 -62.163846 -170217.67 45.99654 45.99654 90.99654 1.5707963 1.5707963 1.5707963 -9.3258734e-15 1.299183e-12 -1.8700597e-12 500 5.7651005 27.141538 -1401.2574 192519.71 0.63061093 2013.2727 1908.4135 282.08593 -9.6183911 18.199314 -60.08832 -170267.83 45.99654 45.99654 90.99654 1.5707963 1.5707963 1.5707963 -8.8773433e-13 5.4400928e-15 -9.4502184e-13 600 3.1894407 20.577171 -1341.1629 192519.71 0.63061093 1956.6592 1858.2719 208.55772 19.616244 6.5748132 -92.283841 -170300.67 45.99654 45.99654 90.99654 1.5707963 1.5707963 1.5707963 1.7594814e-12 1.5898394e-13 -4.6629367e-14 700 3.9196465 23.365168 -1314.4553 192519.71 0.63061093 1916.7579 1857.7917 168.81618 27.575344 -2.7862123 -114.88191 -170345.5 45.99654 45.99654 90.99654 1.5707963 1.5707963 1.5707963 3.9941384e-12 -1.4948043e-12 1.7919e-12 800 4.2376919 20.540292 -1321.3456 192519.71 0.63061093 1918.8154 1851.865 193.35629 29.948089 -24.736265 -127.96741 -170389.65 45.99654 45.99654 90.99654 1.5707963 1.5707963 1.5707963 3.8523629e-12 -2.3767655e-12 9.567902e-13 900 1.105114 8.0948946 -1306.6623 192519.71 0.63061093 1903.4072 1839.8576 176.72196 37.418608 -14.898131 -123.40095 -170403.47 45.99654 45.99654 90.99654 1.5707963 1.5707963 1.5707963 -1.6545654e-12 -4.3343107e-13 2.7655656e-13 1000 1.2589771 6.6177983 -1301.5682 192519.71 0.63061093 1900.5928 1835.1884 168.92356 26.24158 -10.587449 -125.91555 -170409.87 45.99654 45.99654 90.99654 1.5707963 1.5707963 1.5707963 -1.1487478e-12 4.8849813e-14 -3.4217074e-13 Loop time of 12.8344 on 32 procs for 1000 steps with 9101 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 = -125456.489847861 -170409.836837331 -170409.869627837 Force two-norm initial, final = 16538.278 6.6177983 Force max component initial, final = 3805.679 1.2589771 Final line search alpha, max atom move = 0.0017692388 0.0022274311 Iterations, force evaluations = 1000 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018419 | 3.4337 | 7.2161 | 182.4 | 26.75 Bond | 0.0030209 | 0.024885 | 0.049529 | 13.1 | 0.19 Kspace | 4.8507 | 8.6801 | 12.175 | 116.0 | 67.63 Neigh | 0.17729 | 0.17868 | 0.18095 | 0.3 | 1.39 Comm | 0.18855 | 0.33097 | 0.43774 | 16.2 | 2.58 Output | 0.0061014 | 0.0061119 | 0.0062872 | 0.0 | 0.05 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.18 | | | 1.40 Nlocal: 284.406 ave 618 max 0 min Histogram: 16 0 0 0 0 0 0 0 8 8 Nghost: 3149.22 ave 4902 max 1378 min Histogram: 8 8 0 0 0 0 0 0 8 8 Neighs: 80741.5 ave 168755 max 0 min Histogram: 16 0 0 0 0 0 0 0 1 15 Total # of neighbors = 2583727 Ave neighs/atom = 283.89485 Ave special neighs/atom = 1.8929788 Neighbor list builds = 34 Dangerous builds = 1 undump sci log 2.3_Velocities.out