#------------------------------------------------------------------------------- # 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 = 8 8 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) = 11.88 | 11.96 | 12.46 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 4423.8313 26721.723 128305.05 92859.489 1.3074058 -121371.21 -122560.84 -140983.1 5263.9319 2841.9856 5195.7355 95780.043 45.28372 45.28372 45.28372 1.5707963 1.5707963 1.5707963 -8.6401997e-12 8.8675733e-12 3.1832315e-12 52 5060.7354 8787.6071 9042.9008 92859.489 1.3074058 -8727.7716 -11356.142 -7044.789 -803.79918 225.6049 1014.2907 -139474.87 45.28372 45.28372 45.28372 1.5707963 1.5707963 1.5707963 -2.6147973e-12 5.9117156e-12 1.080025e-12 Loop time of 0.766199 on 32 procs for 52 steps with 9101 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 = 95780.0425625138 -139321.211717978 -139474.866218831 Force two-norm initial, final = 26721.723 8787.6071 Force max component initial, final = 4423.8313 5060.7354 Final line search alpha, max atom move = 6.3972934e-06 0.032375009 Iterations, force evaluations = 52 250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45201 | 0.54195 | 0.60831 | 5.7 | 70.73 Bond | 0.0031402 | 0.0035157 | 0.0039003 | 0.3 | 0.46 Neigh | 0.069784 | 0.069889 | 0.069985 | 0.0 | 9.12 Comm | 0.0736 | 0.13874 | 0.22594 | 11.1 | 18.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01211 | | | 1.58 Nlocal: 284.406 ave 306 max 255 min Histogram: 2 2 1 2 5 5 4 1 5 5 Nghost: 4980.75 ave 5059 max 4914 min Histogram: 5 1 5 1 6 2 7 0 2 3 Neighs: 88462.7 ave 98889 max 73712 min Histogram: 2 0 4 3 3 3 4 4 4 5 Total # of neighbors = 2830807 Ave neighs/atom = 311.04351 Ave special neighs/atom = 1.8929788 Neighbor list builds = 21 Dangerous builds = 6 undump sci log 2.3_Velocities.out