#------------------------------------------------------------------------------- # 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) = 0.25584802 grid = 30 30 30 stencil order = 5 estimated absolute RMS force accuracy = 0.0034810988 estimated relative force accuracy = 1.0483226e-05 using double precision KISS FFT 3d grid and FFT values/proc = 4312 960 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 = 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) = 12.55 | 12.96 | 13.12 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 7661.9237 34741.539 206009.47 65360.011 1.3291045 -195697.69 -203430.74 -218899.97 -1739.4083 -730.16769 12424.122 83722.635 40.281352 40.281352 40.281352 1.5707963 1.5707963 1.5707963 1.3187673e-11 2.9785951e-11 1.6370905e-11 38 2444.4827 3948.3297 7671.9533 65360.011 1.3291045 -7136.5443 -8070.2981 -7809.0174 8.7477202 -317.28755 -800.67567 -114820.22 40.281352 40.281352 40.281352 1.5707963 1.5707963 1.5707963 1.5667467e-12 9.876544e-13 -2.4868996e-12 Loop time of 1.13544 on 32 procs for 38 steps with 6387 atoms 98.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 83722.6345646079 -114644.905149916 -114820.221450222 Force two-norm initial, final = 34741.539 3948.3297 Force max component initial, final = 7661.9237 2444.4827 Final line search alpha, max atom move = 1.5509445e-05 0.037912569 Iterations, force evaluations = 38 203 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55063 | 0.63601 | 0.78768 | 6.8 | 56.01 Bond | 0.0019105 | 0.0021852 | 0.0025637 | 0.4 | 0.19 Kspace | 0.16675 | 0.31702 | 0.40276 | 9.6 | 27.92 Neigh | 0.075243 | 0.075801 | 0.076581 | 0.1 | 6.68 Comm | 0.092544 | 0.09457 | 0.096266 | 0.3 | 8.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00986 | | | 0.87 Nlocal: 199.594 ave 228 max 180 min Histogram: 2 3 5 7 5 5 2 1 1 1 Nghost: 6641.91 ave 6694 max 6583 min Histogram: 2 2 4 1 4 6 4 4 1 4 Neighs: 112100 ave 140359 max 96234 min Histogram: 4 1 9 8 3 2 3 0 1 1 Total # of neighbors = 3587184 Ave neighs/atom = 561.63833 Ave special neighs/atom = 1.8738062 Neighbor list builds = 20 Dangerous builds = 7 undump sci log 2.3_Velocities.out