#------------------------------------------------------------------------------- # 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) = 0.25615969 grid = 30 30 45 stencil order = 5 estimated absolute RMS force accuracy = 0.0031432339 estimated relative force accuracy = 9.4657554e-06 using double precision KISS FFT 3d grid and FFT values/proc = 8712 2700 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 = 6 6 10 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) = 14.09 | 14.3 | 14.48 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 4468.8637 25450.522 114380.59 93962.523 1.2789064 -127258.99 -109723.76 -106159.02 -6362.1709 -5814.5826 10872.492 96051.124 36.8271 36.8271 69.281874 1.5707963 1.5707963 1.5707963 1.5006663e-11 -1.0686563e-11 -2.4556357e-11 43 1070.7755 2444.3082 6637.5228 93962.523 1.2789064 -6421.2177 -6932.9082 -6558.4424 -431.00273 -1008.0304 410.61364 -122406.73 36.8271 36.8271 69.281874 1.5707963 1.5707963 1.5707963 -2.0605739e-13 8.5265128e-14 -2.8421709e-14 Loop time of 2.82622 on 16 procs for 43 steps with 9188 atoms 99.0% CPU use with 16 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 96051.1237368792 -122148.092326281 -122406.727144596 Force two-norm initial, final = 25450.522 2444.3082 Force max component initial, final = 4468.8637 1070.7755 Final line search alpha, max atom move = 3.1974801e-05 0.034237833 Iterations, force evaluations = 43 249 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7881 | 1.9624 | 2.1485 | 7.4 | 69.43 Bond | 0.0060171 | 0.0067883 | 0.0074867 | 0.5 | 0.24 Kspace | 0.36382 | 0.54511 | 0.71304 | 13.7 | 19.29 Neigh | 0.20619 | 0.20698 | 0.20777 | 0.2 | 7.32 Comm | 0.078392 | 0.085084 | 0.091513 | 1.9 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01988 | | | 0.70 Nlocal: 574.25 ave 613 max 544 min Histogram: 2 1 1 3 2 3 3 0 0 1 Nghost: 8974.31 ave 9111 max 8854 min Histogram: 3 1 1 1 2 3 1 0 3 1 Neighs: 322684 ave 355202 max 288919 min Histogram: 1 0 3 1 4 2 1 1 2 1 Total # of neighbors = 5162943 Ave neighs/atom = 561.9224 Ave special neighs/atom = 1.9037875 Neighbor list builds = 25 Dangerous builds = 7 undump sci log 2.3_Velocities.out