#------------------------------------------------------------------------------- # 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 = 0.0204 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25804326 grid = 24 24 72 stencil order = 5 estimated absolute RMS force accuracy = 0.0029860446 estimated relative force accuracy = 8.9923847e-06 using double precision KISS FFT 3d grid and FFT values/proc = 5776 1728 generated 0 of 36 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 = 5 4 17 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) = 12.76 | 13.13 | 13.45 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 1159.737 8571.7243 -65119.538 84712.154 1.2725888 72088.792 60988.678 62281.143 -5501.7092 -1773.3342 5901.9613 -139184.48 29.25318 24.458 118.4 1.5707963 1.5707963 1.5707963 2.2737368e-13 5.6274985e-12 -2.8990144e-12 100 17.253277 98.811411 -7531.5789 84712.154 1.2725888 7830.2231 7052.9609 7711.5528 -13.196489 -146.09928 -136.98175 -167390.06 29.25318 24.458 118.4 1.5707963 1.5707963 1.5707963 4.4408921e-15 -1.8491875e-12 2.7409186e-12 105 91.68055 196.36749 -7524.7787 84712.154 1.2725888 7836.9168 7108.7884 7628.6309 11.79901 -154.80887 -196.33693 -167448.5 29.25318 24.458 118.4 1.5707963 1.5707963 1.5707963 -5.1691984e-12 3.5367265e-12 1.2079227e-13 Loop time of 1.605 on 32 procs for 105 steps with 7811 atoms 98.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -139184.47691005 -167435.598302428 -167448.496078166 Force two-norm initial, final = 8571.7243 196.36749 Force max component initial, final = 1159.737 91.68055 Final line search alpha, max atom move = 0.00011539348 0.010579338 Iterations, force evaluations = 105 246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58969 | 0.86883 | 1.149 | 15.1 | 54.13 Bond | 0.0026808 | 0.0035132 | 0.0055107 | 1.1 | 0.22 Kspace | 0.30198 | 0.58345 | 0.86247 | 18.5 | 36.35 Neigh | 0.025679 | 0.025806 | 0.026019 | 0.1 | 1.61 Comm | 0.10067 | 0.10616 | 0.10962 | 0.7 | 6.61 Output | 0.00020486 | 0.00020579 | 0.00021862 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01704 | | | 1.06 Nlocal: 244.094 ave 282 max 202 min Histogram: 2 2 2 2 5 6 6 2 2 3 Nghost: 6492.34 ave 6765 max 6203 min Histogram: 4 6 1 2 1 1 2 9 3 3 Neighs: 129727 ave 169626 max 88096 min Histogram: 2 3 1 2 7 6 4 3 0 4 Total # of neighbors = 4151278 Ave neighs/atom = 531.46563 Ave special neighs/atom = 1.9743951 Neighbor list builds = 6 Dangerous builds = 0 undump sci log 2.3_Velocities.out