#------------------------------------------------------------------------------- # 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 = 0.0151 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.2557377 grid = 27 27 54 stencil order = 5 estimated absolute RMS force accuracy = 0.0032430487 estimated relative force accuracy = 9.7663448e-06 using double precision KISS FFT 3d grid and FFT values/proc = 8000 2916 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 5 13 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) = 14.17 | 14.28 | 14.43 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 5965.2442 30742.777 135164.3 93962.523 1.2789064 -133826.87 -140896.28 -130769.77 2336.6789 -10895.52 -3246.3798 111157.19 32.7352 32.7352 87.684872 1.5707963 1.5707963 1.5707963 4.3200998e-12 4.5474735e-12 1.9326762e-11 29 16012.001 23290.213 21596.27 93962.523 1.2789064 -24452.54 -21908.315 -18427.956 570.18205 1550.4504 -798.6253 -108046.95 32.7352 32.7352 87.684872 1.5707963 1.5707963 1.5707963 1.9326762e-12 -1.1368684e-12 2.2737368e-12 Loop time of 2.14619 on 16 procs for 29 steps with 9188 atoms 99.1% CPU use with 16 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 111157.190545811 -106634.49480817 -108046.951367164 Force two-norm initial, final = 30742.777 23290.213 Force max component initial, final = 5965.2442 16012.001 Final line search alpha, max atom move = 2.3460981e-05 0.37565724 Iterations, force evaluations = 29 202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3778 | 1.4925 | 1.6173 | 5.3 | 69.54 Bond | 0.0047534 | 0.0053245 | 0.0056788 | 0.3 | 0.25 Kspace | 0.31328 | 0.44077 | 0.55712 | 9.9 | 20.54 Neigh | 0.1243 | 0.12443 | 0.12468 | 0.0 | 5.80 Comm | 0.068153 | 0.070299 | 0.073127 | 0.6 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01283 | | | 0.60 Nlocal: 574.25 ave 601 max 544 min Histogram: 2 2 1 1 2 0 0 3 3 2 Nghost: 9045.88 ave 9163 max 8884 min Histogram: 2 0 0 2 1 4 1 2 3 1 Neighs: 322621 ave 348839 max 296696 min Histogram: 2 1 2 2 0 2 4 1 0 2 Total # of neighbors = 5161943 Ave neighs/atom = 561.81356 Ave special neighs/atom = 1.9037875 Neighbor list builds = 15 Dangerous builds = 4 undump sci log 2.3_Velocities.out