#------------------------------------------------------------------------------- # 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 | 12.93 | 13.42 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 6970.5405 51070.721 182995.56 276904.01 1.3152098 -189261.91 -191398.41 -168326.37 2437.1089 -3219.937 2056.6641 411386.84 79.14968 76.7349 45.591844 1.5707963 1.5707963 1.5707963 -1.6370905e-11 1.1368684e-11 -2.910383e-11 7 70469259 1.0186622e+08 -1.077461e+08 289477.26 1.2580846 9225714.7 -190140.54 3.1420273e+08 -3516923.6 -31409169 -2830032.5 3.3020836e+08 79.14968 76.7349 47.66201 1.5707963 1.5707963 1.5707963 1.1132215e-09 3.9381121e-08 -6.3038897e-08 WARNING: Bond/angle/dihedral extent > half of periodic box length (../domain.cpp:935) Loop time of 0.705879 on 32 procs for 7 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 = 411386.842648004 82618.1696118968 330208355.096966 Force two-norm initial, final = 51070.721 1.0186622e+08 Force max component initial, final = 6970.5405 70469259 Final line search alpha, max atom move = 0.0002333366 16443.057 Iterations, force evaluations = 7 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40372 | 0.48912 | 0.58925 | 9.3 | 69.29 Bond | 0.003007 | 0.0032471 | 0.0035999 | 0.3 | 0.46 Neigh | 0.081237 | 0.081447 | 0.081657 | 0.0 | 11.54 Comm | 0.023796 | 0.1181 | 0.20329 | 19.0 | 16.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01396 | | | 1.98 Nlocal: 853.125 ave 934 max 785 min Histogram: 4 6 2 4 0 3 5 3 2 3 Nghost: 5478.97 ave 5699 max 5243 min Histogram: 6 7 3 0 0 0 0 0 5 11 Neighs: 263475 ave 329890 max 209037 min Histogram: 11 5 0 0 0 0 1 5 7 3 Total # of neighbors = 8431200 Ave neighs/atom = 308.83516 Ave special neighs/atom = 1.892967 Neighbor list builds = 9 Dangerous builds = 4 undump sci log 2.3_Velocities.out