#------------------------------------------------------------------------------- # 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) = 12.38 | 12.72 | 12.96 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 8155.2932 29739.695 124289.94 92859.489 1.3074058 -111157.83 -134418.35 -127293.65 2991.1154 12101.617 4553.7266 86453.983 79.14968 76.7349 15.28918 1.5707963 1.5707963 1.5707963 -1.0913936e-11 0 7.9580786e-13 29 4891.1395 8937.0402 21240.164 92859.489 1.3074058 -22178.335 -19195.014 -22347.143 1444.8397 2746.7536 1128.2872 -115170.49 79.14968 76.7349 15.28918 1.5707963 1.5707963 1.5707963 2.2737368e-12 -1.7053026e-12 -2.4726887e-12 Loop time of 1.22113 on 16 procs for 29 steps with 9101 atoms 99.4% CPU use with 16 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 86453.9828608905 -114142.621145741 -115170.494468273 Force two-norm initial, final = 29739.695 8937.0402 Force max component initial, final = 8155.2932 4891.1395 Final line search alpha, max atom move = 1.3506591e-05 0.066062619 Iterations, force evaluations = 29 195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84889 | 0.9286 | 1.0012 | 4.5 | 76.04 Bond | 0.005139 | 0.0055223 | 0.0058219 | 0.3 | 0.45 Neigh | 0.12622 | 0.12658 | 0.12677 | 0.0 | 10.37 Comm | 0.042247 | 0.11726 | 0.21875 | 14.1 | 9.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04317 | | | 3.54 Nlocal: 568.812 ave 596 max 544 min Histogram: 2 0 1 3 2 2 3 1 1 1 Nghost: 6715.56 ave 6819 max 6593 min Histogram: 1 0 1 3 5 0 1 1 1 3 Neighs: 201145 ave 217695 max 185131 min Histogram: 2 1 1 1 3 2 4 0 1 1 Total # of neighbors = 3218320 Ave neighs/atom = 353.62268 Ave special neighs/atom = 1.8929788 Neighbor list builds = 18 Dangerous builds = 5 undump sci log 2.3_Velocities.out