#------------------------------------------------------------------------------- # 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 3000 2.2.xyz id mol type q xs ys zs thermo 100 minimize 0.0 1.0 3000 10000 PPPM initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25599379 grid = 30 30 30 stencil order = 5 estimated absolute RMS force accuracy = 0.0027378111 estimated relative force accuracy = 8.2448368e-06 using double precision KISS FFT 3d grid and FFT values/proc = 10648 3600 generated 0 of 10 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 = 14 ghost atom cutoff = 14 binsize = 7, 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) = 14.88 | 15.07 | 15.48 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 5727.3694 21361.435 19919.018 64785.051 1.1122018 -27332.375 -15484.759 -16939.92 -4521.4285 -2591.664 2399.9644 51508.719 40.162888 40.162888 40.162888 1.5707963 1.5707963 1.5707963 4.7748472e-12 9.777068e-12 2.4215296e-11 39 822.75977 1370.0106 -177.62609 64785.051 1.1122018 652.68813 -114.42802 -5.3818346 94.912403 -525.22498 227.19787 -37697.2 40.162888 40.162888 40.162888 1.5707963 1.5707963 1.5707963 -4.6007642e-12 7.6738615e-13 -8.31335e-13 Loop time of 3.15546 on 8 procs for 39 steps with 6593 atoms 99.1% CPU use with 8 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 51508.7192211065 -37647.5328320091 -37697.1996924701 Force two-norm initial, final = 21361.435 1370.0106 Force max component initial, final = 5727.3694 822.75977 Final line search alpha, max atom move = 9.9128522e-06 0.008155896 Iterations, force evaluations = 39 196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3756 | 2.5357 | 2.6444 | 5.9 | 80.36 Bond | 0.0084658 | 0.0091857 | 0.010016 | 0.5 | 0.29 Kspace | 0.34801 | 0.4561 | 0.61603 | 13.9 | 14.45 Neigh | 0.088538 | 0.088585 | 0.088635 | 0.0 | 2.81 Comm | 0.051859 | 0.052496 | 0.05294 | 0.1 | 1.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01335 | | | 0.42 Nlocal: 824.125 ave 863 max 804 min Histogram: 1 1 3 1 1 0 0 0 0 1 Nghost: 10471.4 ave 10618 max 10347 min Histogram: 1 2 0 1 0 1 1 1 0 1 Neighs: 481943 ave 507732 max 453606 min Histogram: 2 0 1 0 0 1 1 0 2 1 Total # of neighbors = 3855545 Ave neighs/atom = 584.79372 Ave special neighs/atom = 2.0345821 Neighbor list builds = 6 Dangerous builds = 0 undump sci log 2.3_Velocities.out