#------------------------------------------------------------------------------- # 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 geometric 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 8 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 WARNING: Inconsistent image flags (../domain.cpp:814) Per MPI rank memory allocation (min/avg/max) = 12.84 | 12.96 | 13.43 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 14158.989 134923.63 511978.35 274469.01 1.3268779 -544409.49 -514035.41 -477490.14 -2053.2372 -4350.0576 -1776.3217 833560.6 79.14968 76.7349 45.190925 1.5707963 1.5707963 1.5707963 1.6370905e-11 7.4578566e-11 7.0031092e-11 41 7656.1046 12850.553 28112.63 280706.36 1.2973945 -29054.731 -28501.733 -26781.425 488.01035 -822.20546 495.28412 -356931.52 79.14968 76.7349 46.217895 1.5707963 1.5707963 1.5707963 4.888534e-12 -1.0786039e-11 -2.444267e-12 Loop time of 3.41604 on 32 procs for 41 steps with 27300 atoms 99.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 833560.597642739 -355370.639498496 -356931.523005132 Force two-norm initial, final = 134923.63 12850.553 Force max component initial, final = 14158.989 7656.1046 Final line search alpha, max atom move = 4.9952288e-05 0.38243994 Iterations, force evaluations = 41 351 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8195 | 2.1739 | 2.5733 | 16.5 | 63.64 Bond | 0.013402 | 0.014579 | 0.016894 | 0.6 | 0.43 Neigh | 0.67712 | 0.6789 | 0.68154 | 0.1 | 19.87 Comm | 0.11793 | 0.49817 | 0.88128 | 35.0 | 14.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05046 | | | 1.48 Nlocal: 853.125 ave 906 max 817 min Histogram: 3 5 5 4 5 3 1 3 2 1 Nghost: 5457.03 ave 5579 max 5356 min Histogram: 3 2 3 8 3 6 1 2 2 2 Neighs: 262650 ave 316092 max 216821 min Histogram: 7 5 4 0 0 0 5 4 2 5 Total # of neighbors = 8404801 Ave neighs/atom = 307.86817 Ave special neighs/atom = 1.892967 Neighbor list builds = 76 Dangerous builds = 35 undump sci log 2.3_Velocities.out