#------------------------------------------------------------------------------- # 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) = 14.89 | 15 | 15.29 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 -5.4569682e-12 -1.4551915e-11 4.9453774e-12 45 263135.1 550818.34 -1015724.9 64785.051 1.1122018 255912.31 581885.12 2209377.4 -654005.69 434771.82 -244005.28 443176.89 40.162888 40.162888 40.162888 1.5707963 1.5707963 1.5707963 -2.2737368e-13 8.878942e-11 1.9440449e-11 Loop time of 3.29551 on 8 procs for 45 steps with 6593 atoms 98.7% CPU use with 8 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 50699.5695542172 -38469.7190620239 443176.889374824 Force two-norm initial, final = 22857.982 550818.34 Force max component initial, final = 7227.2322 263135.1 Final line search alpha, max atom move = 0.0014309951 376.54503 Iterations, force evaluations = 45 192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3281 | 2.5005 | 2.7266 | 8.6 | 75.88 Bond | 0.0085129 | 0.0089964 | 0.009335 | 0.3 | 0.27 Kspace | 0.3567 | 0.5819 | 0.75379 | 17.7 | 17.66 Neigh | 0.13433 | 0.13443 | 0.13456 | 0.0 | 4.08 Comm | 0.055837 | 0.056163 | 0.056604 | 0.1 | 1.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01355 | | | 0.41 Nlocal: 824.125 ave 846 max 801 min Histogram: 1 0 1 1 2 0 0 1 0 2 Nghost: 10540.6 ave 10668 max 10411 min Histogram: 2 0 0 0 3 0 1 0 0 2 Neighs: 481950 ave 530398 max 445317 min Histogram: 2 0 1 1 2 0 0 0 1 1 Total # of neighbors = 3855602 Ave neighs/atom = 584.80237 Ave special neighs/atom = 2.0345821 Neighbor list builds = 9 Dangerous builds = 1 undump sci log 2.3_Velocities.out