#------------------------------------------------------------------------------- # 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 = 0.0406 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.26029305 grid = 30 40 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0027845304 estimated relative force accuracy = 8.3855307e-06 using double precision KISS FFT 3d grid and FFT values/proc = 13068 4800 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 7 13 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) = 15.12 | 15.41 | 16.09 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 6880.0776 34783.676 108534.63 139006.3 1.4192018 -108033.14 -117040.57 -100530.16 3283.1388 3724.0596 -110.69101 -47215.446 33.78995 48.916 84.1 1.5707963 1.5707963 1.5707963 9.094947e-12 -1.2732926e-11 3.2969183e-11 61 809.50051 1541.7292 676.22523 139006.3 1.4192018 69.954628 -1260.143 -838.48729 231.07058 -224.49659 -93.582663 -313298.31 33.78995 48.916 84.1 1.5707963 1.5707963 1.5707963 5.968559e-13 -4.2632564e-14 -1.2718715e-12 Loop time of 6.12984 on 16 procs for 61 steps with 13901 atoms 98.5% CPU use with 16 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -47215.4463234675 -313150.291312482 -313298.313394805 Force two-norm initial, final = 34783.676 1541.7292 Force max component initial, final = 6880.0776 809.50051 Final line search alpha, max atom move = 3.7135195e-05 0.030060959 Iterations, force evaluations = 61 277 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.936 | 3.6358 | 4.7184 | 33.5 | 59.31 Bond | 0.011709 | 0.015079 | 0.020773 | 2.6 | 0.25 Kspace | 0.76868 | 1.8577 | 2.5627 | 47.1 | 30.31 Neigh | 0.43786 | 0.43841 | 0.43906 | 0.1 | 7.15 Comm | 0.14468 | 0.14779 | 0.15295 | 0.6 | 2.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03504 | | | 0.57 Nlocal: 868.812 ave 1010 max 769 min Histogram: 3 3 2 2 2 0 0 0 0 4 Nghost: 10672.8 ave 11025 max 10351 min Histogram: 3 1 0 1 4 3 0 0 1 3 Neighs: 502038 ave 657010 max 410218 min Histogram: 3 5 2 2 0 0 0 0 0 4 Total # of neighbors = 8032600 Ave neighs/atom = 577.84332 Ave special neighs/atom = 2.0450327 Neighbor list builds = 26 Dangerous builds = 6 undump sci log 2.3_Velocities.out