#------------------------------------------------------------------------------- # 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 = 14 14 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) = 12.34 | 12.39 | 12.54 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 8173.0687 29738.982 123938.69 92859.489 1.3074058 -110381.16 -132860.51 -128574.39 1622.2398 14293.593 5571.3596 85026.036 79.14968 76.7349 15.28918 1.5707963 1.5707963 1.5707963 -8.1854523e-12 1.4551915e-11 1.2050805e-11 35 5625.9263 9823.3044 18513.96 92859.489 1.3074058 -17936.741 -21376.594 -16228.546 1122.5514 1670.9883 -53.552526 -122047.22 79.14968 76.7349 15.28918 1.5707963 1.5707963 1.5707963 9.094947e-13 6.1959327e-12 -4.0358827e-12 Loop time of 0.702152 on 16 procs for 35 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 = 85026.0356861167 -122142.26534109 -122047.222020385 Force two-norm initial, final = 29738.982 9823.3044 Force max component initial, final = 8173.0687 5625.9263 Final line search alpha, max atom move = 1.174014e-05 0.066049164 Iterations, force evaluations = 35 151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46486 | 0.52955 | 0.57998 | 4.3 | 75.42 Bond | 0.0031097 | 0.003488 | 0.0037936 | 0.3 | 0.50 Neigh | 0.094377 | 0.094632 | 0.094918 | 0.1 | 13.48 Comm | 0.017617 | 0.059416 | 0.11198 | 11.8 | 8.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01507 | | | 2.15 Nlocal: 568.812 ave 591 max 537 min Histogram: 1 1 0 2 0 5 0 3 1 3 Nghost: 6207.25 ave 6304 max 6120 min Histogram: 2 0 5 1 1 2 0 1 2 2 Neighs: 176912 ave 190909 max 161410 min Histogram: 2 1 0 1 2 4 2 2 0 2 Total # of neighbors = 2830587 Ave neighs/atom = 311.01934 Ave special neighs/atom = 1.8929788 Neighbor list builds = 19 Dangerous builds = 7 undump sci log 2.3_Velocities.out