#------------------------------------------------------------------------------- # 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 = 0.0144 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25433811 grid = 25 25 40 stencil order = 5 estimated absolute RMS force accuracy = 0.0037697153 estimated relative force accuracy = 1.1352386e-05 using double precision KISS FFT 3d grid and FFT values/proc = 4199 1250 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 9 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) = 12.95 | 13.01 | 13.19 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 5101.8831 23063.041 134023.57 65046.256 1.3074059 -138965.93 -146545.26 -116559.52 -7453.3766 2834.6047 -377.36748 66824.901 32.7352 32.7352 60.700505 1.5707963 1.5707963 1.5707963 -2.7284841e-12 4.7748472e-12 -1.3642421e-12 19 4262.1344 9132.6108 21309.623 65046.256 1.3074059 -22033.268 -21567.796 -20327.807 51.643766 -1384.0088 -865.50197 -82836.3 32.7352 32.7352 60.700505 1.5707963 1.5707963 1.5707963 -4.007461e-12 9.9475983e-12 4.789058e-12 Loop time of 0.576273 on 32 procs for 19 steps with 6371 atoms 98.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 66824.9009286822 -82631.6417465197 -82836.3000264949 Force two-norm initial, final = 23063.041 9132.6108 Force max component initial, final = 5101.8831 4262.1344 Final line search alpha, max atom move = 2.486404e-06 0.010597388 Iterations, force evaluations = 19 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27291 | 0.31138 | 0.37804 | 4.2 | 54.03 Bond | 0.001031 | 0.0011653 | 0.0013481 | 0.2 | 0.20 Kspace | 0.091568 | 0.15877 | 0.19759 | 6.0 | 27.55 Neigh | 0.046292 | 0.046768 | 0.047244 | 0.1 | 8.12 Comm | 0.050932 | 0.052373 | 0.053982 | 0.3 | 9.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005814 | | | 1.01 Nlocal: 199.094 ave 226 max 181 min Histogram: 1 3 7 5 6 3 5 0 1 1 Nghost: 6576.88 ave 6750 max 6428 min Histogram: 2 5 4 2 5 5 4 1 0 4 Neighs: 112089 ave 136874 max 99867 min Histogram: 3 8 7 4 0 6 2 0 1 1 Total # of neighbors = 3586849 Ave neighs/atom = 562.99623 Ave special neighs/atom = 1.8932664 Neighbor list builds = 13 Dangerous builds = 4 undump sci log 2.3_Velocities.out