#------------------------------------------------------------------------------- # 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 = 8 8 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 Per MPI rank memory allocation (min/avg/max) = 11.88 | 11.96 | 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 4461.7712 26863.227 128785.12 92859.489 1.3074058 -121944.93 -122920.37 -141490.07 5333.7578 2857.7487 5281.1872 96137.07 45.28372 45.28372 45.28372 1.5707963 1.5707963 1.5707963 -5.4569682e-12 -5.6843419e-12 -2.6830094e-11 45 79891.57 129213.78 8576.524 92859.489 1.3074058 -8400.9162 -9749.7826 -7578.8732 -909.19668 -155.85974 1226.4149 -141857.58 45.28372 45.28372 45.28372 1.5707963 1.5707963 1.5707963 3.1832315e-12 -7.7903906e-11 -6.8951067e-11 Loop time of 0.584477 on 32 procs for 45 steps with 9101 atoms 98.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 96137.0701245388 -138755.220717518 -141857.583690148 Force two-norm initial, final = 26863.227 129213.78 Force max component initial, final = 4461.7712 79891.57 Final line search alpha, max atom move = 2.0608568e-05 1.6464508 Iterations, force evaluations = 45 187 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33427 | 0.40516 | 0.45328 | 4.9 | 69.32 Bond | 0.0023825 | 0.002637 | 0.0029635 | 0.3 | 0.45 Neigh | 0.066413 | 0.066622 | 0.066797 | 0.1 | 11.40 Comm | 0.053254 | 0.10034 | 0.16913 | 9.6 | 17.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009722 | | | 1.66 Nlocal: 284.406 ave 304 max 256 min Histogram: 3 2 0 1 6 5 3 2 5 5 Nghost: 4984 ave 5061 max 4916 min Histogram: 6 0 5 1 5 5 3 2 1 4 Neighs: 88459.9 ave 97548 max 72858 min Histogram: 1 1 2 3 4 2 5 4 3 7 Total # of neighbors = 2830716 Ave neighs/atom = 311.03351 Ave special neighs/atom = 1.8929788 Neighbor list builds = 21 Dangerous builds = 5 undump sci log 2.3_Velocities.out