#------------------------------------------------------------------------------- # 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 ... using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.33190211 grid = 6 6 45 stencil order = 5 estimated absolute RMS force accuracy = 0.0026867153 estimated relative force accuracy = 8.0909634e-06 using double precision KISS FFT 3d grid and FFT values/proc = 3042 432 generated 0 of 1 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 = 1 1 13 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) = 9.007 | 9.01 | 9.012 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 1.6197163 3.1210807 -947.77379 1186.6236 1.6356821 1471.0654 1471.0654 -98.809531 5.1574347e-12 6.4478834e-12 -1.9956295e-12 -3664.8852 4.09194 4.09194 70.8687 1.5707963 1.5707963 1.5707963 -5.7731597e-15 -1.6667223e-14 -9.3425268e-14 1 0.38592757 0.65799667 -964.67231 1186.6236 1.6356821 1484.3975 1484.3975 -74.77813 -5.5016996e-14 -1.7204462e-12 2.7430946e-12 -3664.9171 4.09194 4.09194 70.8687 1.5707963 1.5707963 1.5707963 -4.2188475e-15 -1.5709656e-14 3.3861802e-14 Loop time of 0.00131622 on 4 procs for 1 steps with 40 atoms 90.9% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -3664.88521711724 -3664.88521711724 -3664.91714523295 Force two-norm initial, final = 3.1210807 0.65799667 Force max component initial, final = 1.6197163 0.38592757 Final line search alpha, max atom move = 0.0065082395 0.002511709 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7433e-05 | 0.00013866 | 0.00020896 | 0.0 | 10.53 Bond | 2.982e-06 | 3.551e-06 | 4.192e-06 | 0.0 | 0.27 Kspace | 0.00073767 | 0.00081062 | 0.00085791 | 0.0 | 61.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.9429e-05 | 8.8161e-05 | 0.00010096 | 0.0 | 6.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002752 | | | 20.91 Nlocal: 10 ave 12 max 8 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 1166 ave 1360 max 972 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 1159 ave 1500 max 636 min Histogram: 1 0 0 0 1 0 0 0 0 2 Total # of neighbors = 4636 Ave neighs/atom = 115.9 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 undump sci Total wall time: 0:00:00