#------------------------------------------------------------------------------- # 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 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 = 14 14 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/class2/coul/cut, perpetual attributes: half, newton on pair build: half/bin/newton stencil: half/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 11.83 | 11.89 | 12.23 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 7953.4826 65494.451 400057.47 92859.489 1.3074058 -404202.56 -386583.56 -409386.27 -2081.3732 38820.015 -592.53861 218913.46 79.14968 76.7349 15.28918 1.5707963 1.5707963 1.5707963 4.0017767e-11 4.0245141e-11 -4.4110493e-11 100 84.938062 461.5237 842.83974 92859.489 1.3074058 1969.8644 -3890.9458 -607.43786 -772.65082 -1281.8324 -289.3451 -151939.45 79.14968 76.7349 15.28918 1.5707963 1.5707963 1.5707963 1.9895197e-12 -2.9132252e-13 1.0516032e-12 108 1429.0923 2555.0938 828.14805 92859.489 1.3074058 2595.7315 -4132.2624 -947.91325 -313.31558 -1724.8952 -232.39648 -152926.53 79.14968 76.7349 15.28918 1.5707963 1.5707963 1.5707963 -1.6697754e-12 1.9895197e-12 9.0238927e-13 Loop time of 1.11785 on 32 procs for 108 steps with 9101 atoms 99.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 218913.45649751 -152684.499250797 -152926.526202133 Force two-norm initial, final = 65494.451 2555.0938 Force max component initial, final = 7953.4826 1429.0923 Final line search alpha, max atom move = 1.2125475e-05 0.017328423 Iterations, force evaluations = 108 381 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70898 | 0.81835 | 0.94067 | 5.2 | 73.21 Bond | 0.0045188 | 0.0052976 | 0.0057373 | 0.3 | 0.47 Neigh | 0.10273 | 0.10311 | 0.10362 | 0.1 | 9.22 Comm | 0.049711 | 0.14142 | 0.26454 | 14.0 | 12.65 Output | 0.00019652 | 0.00019766 | 0.00021543 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04948 | | | 4.43 Nlocal: 284.406 ave 307 max 250 min Histogram: 1 0 1 1 5 7 8 5 3 1 Nghost: 4931.84 ave 5068 max 4820 min Histogram: 4 1 4 5 4 4 5 4 0 1 Neighs: 88423.6 ave 101038 max 74719 min Histogram: 1 1 1 3 10 6 6 2 1 1 Total # of neighbors = 2829554 Ave neighs/atom = 310.90583 Ave special neighs/atom = 1.8929788 Neighbor list builds = 33 Dangerous builds = 9 undump sci log 2.3_Velocities.out