#------------------------------------------------------------------------------- # 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) = 11.64 | 12.89 | 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 5294.633 14664.538 -17380.687 136142.76 0.63808232 15116.255 18181.985 18843.822 -2810.7589 -2023.1697 1117.5782 -94263.352 40.997808 40.997808 80.997808 1.5707963 1.5707963 1.5707963 1.0231815e-12 -5.5138116e-12 7.2759576e-12 67 13211.071 31099.987 -3198.3444 136142.76 0.63808232 3660.7247 3051.1317 2883.1769 -29.120704 310.83043 2.3981232 -130346.95 40.997808 40.997808 80.997808 1.5707963 1.5707963 1.5707963 2.6147973e-12 3.3395509e-12 -3.9399595e-12 Loop time of 1.05018 on 32 procs for 67 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 = -94263.3517296728 -129672.851043824 -130346.953145023 Force two-norm initial, final = 14664.538 31099.987 Force max component initial, final = 5294.633 13211.071 Final line search alpha, max atom move = 0.0010641032 14.057943 Iterations, force evaluations = 67 190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9034e-05 | 0.2713 | 0.59372 | 51.9 | 25.83 Bond | 0.00015829 | 0.0019795 | 0.0039958 | 3.8 | 0.19 Kspace | 0.37601 | 0.70118 | 0.97721 | 32.7 | 66.77 Neigh | 0.027751 | 0.028011 | 0.028501 | 0.2 | 2.67 Comm | 0.020014 | 0.032261 | 0.041121 | 4.5 | 3.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01546 | | | 1.47 Nlocal: 199.594 ave 413 max 0 min Histogram: 16 0 0 0 0 0 0 0 1 15 Nghost: 2742.12 ave 4110 max 1409 min Histogram: 16 0 0 0 0 0 0 0 6 10 Neighs: 53769.6 ave 118756 max 0 min Histogram: 16 0 0 0 0 0 0 0 7 9 Total # of neighbors = 1720626 Ave neighs/atom = 269.39502 Ave special neighs/atom = 1.8738062 Neighbor list builds = 8 Dangerous builds = 0 undump sci log 2.3_Velocities.out