#------------------------------------------------------------------------------- # 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 3000 2.2.xyz id mol type q xs ys zs thermo 100 minimize 0.0 1.0 3000 10000 PPPM initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25601946 grid = 30 30 30 stencil order = 5 estimated absolute RMS force accuracy = 0.0028394649 estimated relative force accuracy = 8.5509641e-06 using double precision KISS FFT 3d grid and FFT values/proc = 10648 3600 generated 0 of 10 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 6 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) = 14.89 | 15.12 | 15.29 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 6346.3641 24133.796 42823.799 64732.013 1.161601 -50307.548 -33266.067 -44897.782 8101.1732 -1438.5547 -7773.5619 58985.858 40.151925 40.151925 40.151925 1.5707963 1.5707963 1.5707963 -2.7284841e-12 -1.546141e-11 -9.777068e-12 18 8928526.6 12040878 -33482114 64732.013 1.161601 2835055.8 70622382 26988905 35037624 2225487.3 6007525.8 19117342 40.151925 40.151925 40.151925 1.5707963 1.5707963 1.5707963 -4.3996806e-10 -2.5247573e-09 4.9267328e-09 Loop time of 3.16715 on 8 procs for 18 steps with 6608 atoms 98.7% CPU use with 8 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 58985.8579456964 -26191.2364506143 19117341.9478262 Force two-norm initial, final = 24133.796 12040878 Force max component initial, final = 6346.3641 8928526.6 Final line search alpha, max atom move = 0.00033870652 3024.1502 Iterations, force evaluations = 18 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3589 | 1.9882 | 2.4424 | 26.6 | 62.77 Bond | 0.0053502 | 0.0069511 | 0.0080052 | 1.0 | 0.22 Kspace | 0.40341 | 0.85885 | 1.4903 | 40.6 | 27.12 Neigh | 0.25961 | 0.25981 | 0.26025 | 0.1 | 8.20 Comm | 0.03912 | 0.040889 | 0.041892 | 0.5 | 1.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0125 | | | 0.39 Nlocal: 826 ave 857 max 793 min Histogram: 1 1 0 2 0 1 0 0 2 1 Nghost: 10472.6 ave 10545 max 10421 min Histogram: 1 1 0 2 2 0 1 0 0 1 Neighs: 484191 ave 512503 max 444061 min Histogram: 1 0 2 0 0 0 0 1 3 1 Total # of neighbors = 3873525 Ave neighs/atom = 586.1872 Ave special neighs/atom = 2.0508475 Neighbor list builds = 11 Dangerous builds = 2 undump sci log 2.3_Velocities.out