#------------------------------------------------------------------------------- # 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 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) = 12.82 | 12.87 | 13.21 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 13745.83 135907.59 454025.23 278556.86 1.3074059 -446252.51 -452682.58 -463140.61 -10358.956 6445.99 -2773.2463 796039.98 79.14968 76.7349 45.863983 1.5707963 1.5707963 1.5707963 -1.6370905e-11 8.1854523e-11 -4.0927262e-11 51 151368.59 237472.29 6782.6859 278556.86 1.3074059 -7684.3456 -4804.1442 -7859.568 -291.83694 -505.2895 -569.61702 -406505.6 79.14968 76.7349 45.863983 1.5707963 1.5707963 1.5707963 3.5328185e-11 6.3127459e-10 -2.2623681e-11 Loop time of 2.82301 on 32 procs for 51 steps with 27300 atoms 99.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 796039.979842146 -402036.045682088 -406505.597373484 Force two-norm initial, final = 135907.59 237472.29 Force max component initial, final = 13745.83 151368.59 Final line search alpha, max atom move = 8.9608758e-06 1.3563952 Iterations, force evaluations = 51 318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6651 | 1.9756 | 2.2489 | 8.2 | 69.98 Bond | 0.011998 | 0.013491 | 0.014425 | 0.4 | 0.48 Neigh | 0.41044 | 0.41132 | 0.41218 | 0.1 | 14.57 Comm | 0.12383 | 0.33717 | 0.70783 | 24.5 | 11.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.08543 | | | 3.03 Nlocal: 853.125 ave 894 max 789 min Histogram: 2 0 1 2 5 1 9 7 2 3 Nghost: 7260.72 ave 7393 max 7138 min Histogram: 1 3 5 3 8 1 4 0 6 1 Neighs: 265548 ave 300697 max 228885 min Histogram: 1 1 3 5 5 4 8 4 0 1 Total # of neighbors = 8497540 Ave neighs/atom = 311.2652 Ave special neighs/atom = 1.892967 Neighbor list builds = 48 Dangerous builds = 18 undump sci log 2.3_Velocities.out