#------------------------------------------------------------------------------- # 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 = 0.0171 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.31959374 grid = 40 40 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0033035281 estimated relative force accuracy = 9.9484767e-06 using double precision KISS FFT 3d grid and FFT values/proc = 10557 3200 generated 0 of 28 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 = 8 8 15 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) = 11.62 | 12.89 | 13.75 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 4626.5178 15071.454 -15412.519 138878.58 0.6255125 7465.8086 17922.226 20849.521 1061.7541 1084.7425 4189.7309 -84738.184 41.123033 41.123033 82.123033 1.5707963 1.5707963 1.5707963 -1.3642421e-11 -6.1390892e-12 6.5938366e-12 22 4113.1638 7250.0397 -2784.1455 138878.58 0.6255125 2430.0032 3441.286 2481.1473 5.9299322 690.28799 324.41655 -123636.59 41.123033 41.123033 82.123033 1.5707963 1.5707963 1.5707963 -4.1211479e-13 7.332801e-12 3.2684966e-12 Loop time of 0.536236 on 32 procs for 22 steps with 6387 atoms 98.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -84738.1840799901 -123212.598543139 -123636.590354173 Force two-norm initial, final = 15071.454 7250.0397 Force max component initial, final = 4626.5178 4113.1638 Final line search alpha, max atom move = 8.611779e-05 0.35421658 Iterations, force evaluations = 22 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4381e-05 | 0.13758 | 0.30021 | 36.8 | 25.66 Bond | 0.00010404 | 0.0010132 | 0.0021476 | 2.6 | 0.19 Kspace | 0.19185 | 0.35585 | 0.4961 | 23.2 | 66.36 Neigh | 0.016374 | 0.016594 | 0.016935 | 0.1 | 3.09 Comm | 0.009954 | 0.016755 | 0.021453 | 3.3 | 3.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008451 | | | 1.58 Nlocal: 199.594 ave 424 max 0 min Histogram: 16 0 0 0 0 0 0 0 8 8 Nghost: 2708.81 ave 4177 max 1264 min Histogram: 8 8 0 0 0 0 0 0 8 8 Neighs: 53454 ave 118131 max 0 min Histogram: 16 0 0 0 0 0 0 1 6 9 Total # of neighbors = 1710529 Ave neighs/atom = 267.81415 Ave special neighs/atom = 1.8738062 Neighbor list builds = 5 Dangerous builds = 0 undump sci log 2.3_Velocities.out