#------------------------------------------------------------------------------- # 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 7056.1089 21772.399 16372.583 64785.051 1.1122018 -13402.827 -9574.6988 -26140.224 60.819549 -7378.4602 6359.0447 50132.631 40.162888 40.162888 40.162888 1.5707963 1.5707963 1.5707963 -3.1832315e-12 -1.0686563e-11 2.9189096e-11 42 6407.7647 8835.8122 -2832.4536 64785.051 1.1122018 2914.4859 2008.2714 3574.6036 -492.75031 323.49208 50.851104 -37470.03 40.162888 40.162888 40.162888 1.5707963 1.5707963 1.5707963 -1.0444978e-12 -2.1458391e-12 6.5121242e-12 Loop time of 4.39728 on 8 procs for 42 steps with 6593 atoms 99.2% CPU use with 8 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 50132.6307004234 -37955.4258190529 -37470.0297440238 Force two-norm initial, final = 21772.399 8835.8122 Force max component initial, final = 7056.1089 6407.7647 Final line search alpha, max atom move = 0.00025925811 1.6612649 Iterations, force evaluations = 42 268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1318 | 3.4548 | 3.7367 | 11.0 | 78.57 Bond | 0.01155 | 0.012155 | 0.012798 | 0.3 | 0.28 Kspace | 0.47983 | 0.76006 | 1.084 | 23.4 | 17.28 Neigh | 0.088974 | 0.089006 | 0.089042 | 0.0 | 2.02 Comm | 0.064358 | 0.06532 | 0.066291 | 0.3 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01596 | | | 0.36 Nlocal: 824.125 ave 843 max 796 min Histogram: 1 0 0 1 1 1 1 0 1 2 Nghost: 10546.2 ave 10671 max 10414 min Histogram: 1 0 2 0 1 1 0 1 1 1 Neighs: 482007 ave 526559 max 441164 min Histogram: 1 1 0 2 0 2 0 0 1 1 Total # of neighbors = 3856055 Ave neighs/atom = 584.87108 Ave special neighs/atom = 2.0345821 Neighbor list builds = 6 Dangerous builds = 0 undump sci log 2.3_Velocities.out