#------------------------------------------------------------------------------- # 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 = 14 ghost atom cutoff = 14 binsize = 7, bins = 12 11 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) = 12.95 | 13.34 | 13.54 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 8144.2476 29738.283 127447.6 92859.489 1.3074058 -112067.39 -139382.77 -130892.64 4076.997 11813.365 5566.7814 99283.339 79.14968 76.7349 15.28918 1.5707963 1.5707963 1.5707963 -8.1854523e-12 -1.6370905e-11 -2.9842795e-12 56 3751.5358 5843.839 4261.1219 92859.489 1.3074058 -3304.2208 -6329.3905 -3149.7544 -304.91802 1608.6041 -1524.4619 -146465.79 79.14968 76.7349 15.28918 1.5707963 1.5707963 1.5707963 -1.3180568e-12 -4.5474735e-12 -4.0287773e-12 Loop time of 2.04378 on 16 procs for 56 steps with 9101 atoms 99.5% CPU use with 16 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 99283.3385942587 -145905.042131988 -146465.785068155 Force two-norm initial, final = 29738.283 5843.839 Force max component initial, final = 8144.2476 3751.5358 Final line search alpha, max atom move = 3.5498236e-05 0.1331729 Iterations, force evaluations = 56 209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5103 | 1.6662 | 1.8074 | 6.3 | 81.52 Bond | 0.0057039 | 0.0062169 | 0.0067209 | 0.4 | 0.30 Neigh | 0.1789 | 0.17934 | 0.17985 | 0.1 | 8.77 Comm | 0.034672 | 0.15421 | 0.33357 | 23.7 | 7.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03786 | | | 1.85 Nlocal: 568.812 ave 588 max 540 min Histogram: 1 1 1 0 2 1 4 1 3 2 Nghost: 9008.94 ave 9213 max 8832 min Histogram: 1 1 2 3 1 4 2 1 0 1 Neighs: 319631 ave 343831 max 290170 min Histogram: 2 1 0 0 1 5 4 1 0 2 Total # of neighbors = 5114103 Ave neighs/atom = 561.92759 Ave special neighs/atom = 1.8929788 Neighbor list builds = 20 Dangerous builds = 6 undump sci log 2.3_Velocities.out