#------------------------------------------------------------------------------- # 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) = 0.24710655 grid = 27 27 45 stencil order = 5 estimated absolute RMS force accuracy = 0.0033650847 estimated relative force accuracy = 1.0133853e-05 using double precision KISS FFT 3d grid and FFT values/proc = 4800 1458 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 12 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) = 8.513 | 9.882 | 11.1 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 71.663416 2136.8276 12162.472 120435.32 0.49678445 -12011.918 -12113.482 -12362.015 -301.33294 161.92257 85.25812 -20369.552 39.11171 39.11171 78.73 1.5707963 1.5707963 1.5707963 7.9580786e-13 5.6843419e-14 -5.1159077e-13 100 21.606667 97.050378 -3146.0332 120435.32 0.49678445 3560.2446 3290.4058 2587.4494 121.99914 35.744858 189.10896 -27248.259 39.11171 39.11171 78.73 1.5707963 1.5707963 1.5707963 -1.5774049e-12 -2.842615e-12 -4.5474735e-13 200 12.231594 65.947178 -2343.8409 120435.32 0.49678445 3013.9474 2557.3153 1460.26 152.53751 20.819164 87.243319 -27747.108 39.11171 39.11171 78.73 1.5707963 1.5707963 1.5707963 -1.7852386e-13 1.5756285e-12 6.8922645e-13 300 13.108423 40.773233 -1984.9327 120435.32 0.49678445 2686.6694 2336.3779 931.75074 143.40198 44.613421 109.93406 -27972.587 39.11171 39.11171 78.73 1.5707963 1.5707963 1.5707963 -1.1635137e-12 5.9774408e-13 -2.2968294e-12 400 10.198105 38.104867 -1494.7458 120435.32 0.49678445 2218.6141 1948.986 316.63736 104.53019 42.104701 105.61402 -28088.173 39.11171 39.11171 78.73 1.5707963 1.5707963 1.5707963 2.0761171e-12 1.0125234e-12 1.5525359e-12 500 3.3518671 16.126941 -1328.2737 120435.32 0.49678445 2038.8653 1779.4438 166.51191 6.3120738 25.737622 107.98581 -28154.36 39.11171 39.11171 78.73 1.5707963 1.5707963 1.5707963 5.3645977e-13 -1.603162e-13 -1.2789769e-12 600 3.090502 13.414506 -1278.2023 120435.32 0.49678445 1992.0957 1708.3556 134.15572 -2.7042614 34.880885 102.53323 -28192.578 39.11171 39.11171 78.73 1.5707963 1.5707963 1.5707963 -1.4273027e-12 3.5038639e-13 -1.4326318e-12 700 2.0893959 12.468822 -1242.5075 120435.32 0.49678445 1979.7031 1623.9472 123.87229 -39.216216 39.667843 101.10162 -28224.139 39.11171 39.11171 78.73 1.5707963 1.5707963 1.5707963 2.5994762e-12 -3.2347458e-12 -1.0071943e-12 800 1.4148166 9.1508852 -1197.1674 120435.32 0.49678445 1940.974 1564.6648 85.863437 -47.80013 43.696223 93.962253 -28235.068 39.11171 39.11171 78.73 1.5707963 1.5707963 1.5707963 -7.5806028e-13 -8.3177909e-13 3.0304648e-12 900 4.9649992 15.230126 -1189.5511 120435.32 0.49678445 1930.8113 1551.6899 86.15213 -50.210402 53.018603 101.59273 -28246.373 39.11171 39.11171 78.73 1.5707963 1.5707963 1.5707963 -2.1858071e-12 -8.3955065e-13 -2.3625546e-13 1000 1.2693976 6.0931908 -1174.1106 120435.32 0.49678445 1920.2476 1539.4681 62.616196 -42.212313 37.833721 96.869304 -28254.312 39.11171 39.11171 78.73 1.5707963 1.5707963 1.5707963 -5.505596e-13 2.245315e-12 -7.2608586e-14 Loop time of 17.5152 on 32 procs for 1000 steps with 6000 atoms 98.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -20369.5523073395 -28254.2620739054 -28254.3119635375 Force two-norm initial, final = 2136.8276 6.0931908 Force max component initial, final = 71.663416 1.2693976 Final line search alpha, max atom move = 0.00095876108 0.001217049 Iterations, force evaluations = 1000 1953 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00089937 | 5.3887 | 14.049 | 243.9 | 30.77 Bond | 0.001129 | 0.019937 | 0.042681 | 12.7 | 0.11 Kspace | 2.4407 | 11.169 | 16.695 | 171.0 | 63.77 Neigh | 0.30713 | 0.30942 | 0.31247 | 0.3 | 1.77 Comm | 0.12653 | 0.40566 | 0.56923 | 24.4 | 2.32 Output | 0.0056655 | 0.005675 | 0.0058393 | 0.0 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2171 | | | 1.24 Nlocal: 187.5 ave 426 max 0 min Histogram: 16 0 0 0 0 1 3 0 0 12 Nghost: 4057.91 ave 7988 max 105 min Histogram: 4 4 0 4 4 4 4 0 4 4 Neighs: 100976 ave 278953 max 0 min Histogram: 16 0 0 0 4 4 0 0 2 6 Total # of neighbors = 3231221 Ave neighs/atom = 538.53683 Ave special neighs/atom = 2 Neighbor list builds = 30 Dangerous builds = 0 undump sci log 2.3_Velocities.out