#------------------------------------------------------------------------------- # 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 PPPM initialization ... WARNING: System is not charge neutral, net charge = 0.0206 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.20470278 grid = 27 27 27 stencil order = 5 estimated absolute RMS force accuracy = 0.0030085707 estimated relative force accuracy = 9.0602213e-06 using double precision KISS FFT 3d grid and FFT values/proc = 3380 756 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 = 17 ghost atom cutoff = 17 binsize = 8.5, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/class2/coul/long, perpetual attributes: half, newton on pair build: half/bin/newton stencil: half/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 13.5 | 13.7 | 14.08 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 4476.0037 26884.741 127308.09 92859.489 1.3074058 -117126.69 -123767.07 -141030.5 4876.5933 1647.2709 4505.5582 90133.402 45.28372 45.28372 45.28372 1.5707963 1.5707963 1.5707963 -2.2737368e-12 1.5688784e-11 1.8644641e-11 61 7527.601 11587.445 1780.7639 92859.489 1.3074058 -2682.3615 -1865.1312 -794.79902 -1098.7923 37.205186 527.79178 -153721.75 45.28372 45.28372 45.28372 1.5707963 1.5707963 1.5707963 6.2527761e-13 -4.3769433e-12 -1.6996182e-11 Loop time of 2.67371 on 32 procs for 61 steps with 9101 atoms 98.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 90133.4021103844 -153388.157915009 -153721.753845479 Force two-norm initial, final = 26884.741 11587.445 Force max component initial, final = 4476.0037 7527.601 Final line search alpha, max atom move = 1.7305466e-05 0.13026865 Iterations, force evaluations = 61 233 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6011 | 1.9153 | 2.1343 | 9.8 | 71.63 Bond | 0.0033609 | 0.0038618 | 0.0051177 | 0.6 | 0.14 Kspace | 0.21489 | 0.43448 | 0.7471 | 20.6 | 16.25 Neigh | 0.14779 | 0.1481 | 0.14836 | 0.0 | 5.54 Comm | 0.1478 | 0.15018 | 0.15194 | 0.3 | 5.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02183 | | | 0.82 Nlocal: 284.406 ave 311 max 255 min Histogram: 2 2 3 3 4 4 5 4 3 2 Nghost: 11121.8 ave 11154 max 11092 min Histogram: 4 2 4 2 3 6 4 3 3 1 Neighs: 286785 ave 321528 max 240827 min Histogram: 1 0 4 3 8 1 3 4 6 2 Total # of neighbors = 9177131 Ave neighs/atom = 1008.3651 Ave special neighs/atom = 1.8929788 Neighbor list builds = 19 Dangerous builds = 6 undump sci log 2.3_Velocities.out