#------------------------------------------------------------------------------- # 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 = 0.0616 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.32104129 grid = 72 72 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0035806992 estimated relative force accuracy = 1.0783169e-05 using double precision KISS FFT 3d grid and FFT values/proc = 23125 10368 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 = 11.5 ghost atom cutoff = 11.5 binsize = 5.75, bins = 14 14 12 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) = 14.64 | 15.06 | 15.61 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 13632.612 143191.27 413300.66 400035.3 0.91038687 -415452.63 -415798.69 -408650.66 6414.2256 10425.196 1380.7732 978948.09 79.14968 76.7349 65.865231 1.5707963 1.5707963 1.5707963 -2.1827873e-11 4.9567461e-11 1.546141e-10 39 11234.183 19973.772 22187.24 400035.3 0.91038687 -23152.107 -21080.871 -22328.742 -87.066792 992.06695 -290.47683 -350908.46 79.14968 76.7349 65.865231 1.5707963 1.5707963 1.5707963 1.6200374e-12 -2.1373125e-11 -5.769607e-12 Loop time of 5.42994 on 32 procs for 39 steps with 27300 atoms 97.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 978948.090592977 -349688.56524972 -350908.461938162 Force two-norm initial, final = 143191.27 19973.772 Force max component initial, final = 13632.612 11234.183 Final line search alpha, max atom move = 8.3685686e-06 0.09401403 Iterations, force evaluations = 39 284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.151 | 1.9344 | 2.8086 | 50.3 | 35.62 Bond | 0.0089614 | 0.012567 | 0.016636 | 2.8 | 0.23 Kspace | 1.8267 | 2.6991 | 3.4817 | 42.6 | 49.71 Neigh | 0.51741 | 0.51917 | 0.52096 | 0.1 | 9.56 Comm | 0.2143 | 0.22189 | 0.22708 | 0.8 | 4.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04277 | | | 0.79 Nlocal: 853.125 ave 1130 max 604 min Histogram: 16 0 0 0 0 0 0 0 8 8 Nghost: 5927 ave 6333 max 5497 min Histogram: 10 6 0 0 0 0 0 0 1 15 Neighs: 262273 ave 391690 max 150628 min Histogram: 16 0 0 0 0 0 0 0 10 6 Total # of neighbors = 8392727 Ave neighs/atom = 307.4259 Ave special neighs/atom = 1.892967 Neighbor list builds = 47 Dangerous builds = 17 undump sci log 2.3_Velocities.out