#------------------------------------------------------------------------------- # 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 3568.1487 15264.892 -2656.6721 64785.051 1.1122018 2859.6173 7548.9786 -2438.5797 -649.84581 -3945.5081 4832.049 44963 40.162888 40.162888 40.162888 1.5707963 1.5707963 1.5707963 5.6843419e-12 2.2168933e-12 -1.2107648e-11 46 10299.285 19349.491 -2631.5936 64785.051 1.1122018 2746.1081 2154.3417 2994.3309 -2216.183 -74.171159 859.03461 -38859.007 40.162888 40.162888 40.162888 1.5707963 1.5707963 1.5707963 3.1548097e-12 -1.1816326e-11 -1.446665e-11 Loop time of 3.02109 on 8 procs for 46 steps with 6593 atoms 99.1% CPU use with 8 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 44963.0001240248 -38879.3347090366 -38859.0067892839 Force two-norm initial, final = 15264.892 19349.491 Force max component initial, final = 3568.1487 10299.285 Final line search alpha, max atom move = 1.2471192e-05 0.12844436 Iterations, force evaluations = 46 180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.117 | 2.328 | 2.5467 | 9.4 | 77.06 Bond | 0.0077934 | 0.0081834 | 0.0085888 | 0.3 | 0.27 Kspace | 0.31883 | 0.53723 | 0.74846 | 19.5 | 17.78 Neigh | 0.08943 | 0.089491 | 0.089547 | 0.0 | 2.96 Comm | 0.045658 | 0.046138 | 0.046644 | 0.2 | 1.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01207 | | | 0.40 Nlocal: 824.125 ave 841 max 801 min Histogram: 1 0 0 2 1 0 1 0 0 3 Nghost: 10534.8 ave 10661 max 10409 min Histogram: 1 1 0 2 0 1 0 1 0 2 Neighs: 481962 ave 525234 max 444138 min Histogram: 2 0 1 1 0 2 0 0 1 1 Total # of neighbors = 3855692 Ave neighs/atom = 584.81602 Ave special neighs/atom = 2.0345821 Neighbor list builds = 6 Dangerous builds = 1 undump sci log 2.3_Velocities.out