#------------------------------------------------------------------------------- # 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 = 17908 7200 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) = 17.77 | 17.98 | 18.19 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 7227.2322 22857.982 18762.278 64785.051 1.1122018 -16710.632 -11914.344 -27661.857 484.70994 -6358.9805 6835.9803 50699.57 40.162888 40.162888 40.162888 1.5707963 1.5707963 1.5707963 -2.4499514e-11 1.762146e-12 3.6664005e-12 45 270872.14 569977.64 -1063091.7 64785.051 1.1122018 271832.95 616273.74 2301168.3 -674382.62 448420.59 -261333.96 467736.19 40.162888 40.162888 40.162888 1.5707963 1.5707963 1.5707963 2.910383e-11 -2.2555469e-10 -6.5483619e-11 Loop time of 5.82673 on 4 procs for 45 steps with 6593 atoms 99.2% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 50699.5695542158 -38470.1252693528 467736.193622017 Force two-norm initial, final = 22857.982 569977.64 Force max component initial, final = 7227.2322 270872.14 Final line search alpha, max atom move = 0.0014325922 388.04933 Iterations, force evaluations = 45 192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3505 | 4.6098 | 4.8275 | 10.0 | 79.11 Bond | 0.015786 | 0.016637 | 0.017779 | 0.6 | 0.29 Kspace | 0.64904 | 0.86623 | 1.1252 | 23.0 | 14.87 Neigh | 0.24711 | 0.24745 | 0.24776 | 0.1 | 4.25 Comm | 0.065616 | 0.066673 | 0.067623 | 0.3 | 1.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01997 | | | 0.34 Nlocal: 1648.25 ave 1677 max 1618 min Histogram: 1 0 0 0 1 0 1 0 0 1 Nghost: 14501.5 ave 14614 max 14403 min Histogram: 1 1 0 0 0 0 0 1 0 1 Neighs: 963894 ave 1.01823e+06 max 896650 min Histogram: 1 0 0 1 0 0 0 0 1 1 Total # of neighbors = 3855577 Ave neighs/atom = 584.79857 Ave special neighs/atom = 2.0345821 Neighbor list builds = 9 Dangerous builds = 1 undump sci log 2.3_Velocities.out