#------------------------------------------------------------------------------- # 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 = 12 ghost atom cutoff = 12 binsize = 6, bins = 14 13 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) = 11.87 | 12.16 | 12.46 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 6466.4594 25924.412 113483.01 92859.489 1.3074058 -101406.45 -122798.42 -116244.17 852.06412 10669.794 3357.4854 82518.879 79.14968 76.7349 15.28918 1.5707963 1.5707963 1.5707963 7.2759576e-12 8.1854523e-12 5.7980287e-12 37 29225.282 57615.52 20786.554 92859.489 1.3074058 -20874.718 -19529.321 -21955.624 1480.9641 2498.2077 851.13415 -121694.33 79.14968 76.7349 15.28918 1.5707963 1.5707963 1.5707963 -5.6559202e-12 5.2523319e-11 9.9902309e-12 Loop time of 0.579055 on 32 procs for 37 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 = 82518.8785466821 -118639.262673139 -121694.328105315 Force two-norm initial, final = 25924.412 57615.52 Force max component initial, final = 6466.4594 29225.282 Final line search alpha, max atom move = 7.9403051e-05 2.3205766 Iterations, force evaluations = 37 170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36139 | 0.41483 | 0.47215 | 3.8 | 71.64 Bond | 0.0020504 | 0.0023985 | 0.0026945 | 0.3 | 0.41 Neigh | 0.067265 | 0.067711 | 0.068044 | 0.1 | 11.69 Comm | 0.025057 | 0.072474 | 0.12163 | 9.2 | 12.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02165 | | | 3.74 Nlocal: 284.406 ave 311 max 252 min Histogram: 1 0 1 6 4 6 7 5 1 1 Nghost: 5358.72 ave 5477 max 5187 min Histogram: 1 1 3 1 6 2 5 6 3 4 Neighs: 100569 ave 114212 max 85989 min Histogram: 1 2 0 5 7 7 5 2 2 1 Total # of neighbors = 3218206 Ave neighs/atom = 353.61015 Ave special neighs/atom = 1.8929788 Neighbor list builds = 20 Dangerous builds = 5 undump sci log 2.3_Velocities.out