#------------------------------------------------------------------------------- # 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 = 0.0171 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.32021612 grid = 40 40 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0032184304 estimated relative force accuracy = 9.6922075e-06 using double precision KISS FFT 3d grid and FFT values/proc = 10557 3200 generated 0 of 28 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 = 8 8 15 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) = 11.63 | 12.91 | 13.75 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 4359.5692 17186.4 -15313.03 136142.76 0.63808232 16054.546 11442.147 18442.398 -377.32532 2884.5539 5160.2026 -93238.343 40.997808 40.997808 80.997808 1.5707963 1.5707963 1.5707963 2.2737368e-13 2.2737368e-12 -1.2050805e-11 68 665.52297 1367.9317 -3208.4764 136142.76 0.63808232 3706.7144 3092.3911 2826.3236 122.58952 -42.645853 221.84217 -129819.66 40.997808 40.997808 80.997808 1.5707963 1.5707963 1.5707963 6.1639582e-13 -1.2221335e-12 -6.17284e-14 Loop time of 1.24767 on 32 procs for 68 steps with 6387 atoms 98.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -93238.3434979615 -129740.757843593 -129819.662085231 Force two-norm initial, final = 17186.4 1367.9317 Force max component initial, final = 4359.5692 665.52297 Final line search alpha, max atom move = 6.8278117e-05 0.045440655 Iterations, force evaluations = 68 230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0001108 | 0.32809 | 0.70953 | 56.9 | 26.30 Bond | 0.00019726 | 0.0024024 | 0.004915 | 4.1 | 0.19 Kspace | 0.4574 | 0.84195 | 1.1765 | 35.9 | 67.48 Neigh | 0.019479 | 0.019722 | 0.020131 | 0.2 | 1.58 Comm | 0.02216 | 0.037776 | 0.048751 | 5.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01772 | | | 1.42 Nlocal: 199.594 ave 416 max 0 min Histogram: 16 0 0 0 0 0 0 0 5 11 Nghost: 2739.34 ave 4137 max 1358 min Histogram: 8 8 0 0 0 0 0 0 8 8 Neighs: 53858.4 ave 116603 max 0 min Histogram: 16 0 0 0 0 0 0 0 7 9 Total # of neighbors = 1723470 Ave neighs/atom = 269.8403 Ave special neighs/atom = 1.8738062 Neighbor list builds = 6 Dangerous builds = 0 undump sci log 2.3_Velocities.out