#------------------------------------------------------------------------------- # 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 9 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 | 12.96 | 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 12438.788 137238.37 569252.82 285272.93 1.2766261 -566731.77 -582510.92 -558515.77 8305.048 12490.488 2897.8033 961864.28 79.14968 76.7349 46.969774 1.5707963 1.5707963 1.5707963 8.7311491e-11 3.2287062e-11 -4.0017767e-11 34 7026.3645 12918.752 28769.562 291512.84 1.2492996 -28830.186 -30947.111 -26531.39 264.18152 -1675.1447 696.72972 -348061.16 79.14968 76.7349 47.997165 1.5707963 1.5707963 1.5707963 1.3685053e-11 -5.3717031e-12 -4.206413e-12 Loop time of 2.001 on 32 procs for 34 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 = 961864.281755043 -346655.521478394 -348061.164441877 Force two-norm initial, final = 137238.37 12918.752 Force max component initial, final = 12438.788 7026.3645 Final line search alpha, max atom move = 1.726659e-05 0.12132136 Iterations, force evaluations = 34 211 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0809 | 1.2881 | 1.529 | 12.4 | 64.37 Bond | 0.0082322 | 0.00885 | 0.0095764 | 0.4 | 0.44 Neigh | 0.36665 | 0.36762 | 0.36895 | 0.1 | 18.37 Comm | 0.074607 | 0.29737 | 0.48666 | 26.1 | 14.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0391 | | | 1.95 Nlocal: 853.125 ave 891 max 819 min Histogram: 4 3 4 6 1 1 4 1 4 4 Nghost: 5472.06 ave 5572 max 5356 min Histogram: 2 1 4 2 6 2 5 6 2 2 Neighs: 261355 ave 309745 max 222954 min Histogram: 6 5 4 1 0 0 7 6 1 2 Total # of neighbors = 8363352 Ave neighs/atom = 306.34989 Ave special neighs/atom = 1.892967 Neighbor list builds = 44 Dangerous builds = 15 undump sci log 2.3_Velocities.out