#------------------------------------------------------------------------------- # 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 = 0.0206 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25607024 grid = 27 27 54 stencil order = 5 estimated absolute RMS force accuracy = 0.0033182577 estimated relative force accuracy = 9.9928346e-06 using double precision KISS FFT 3d grid and FFT values/proc = 5200 1458 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 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) = 13.04 | 13.13 | 13.28 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 5033.1516 32654.218 151128.44 92859.486 1.3074058 -143441.76 -172415.56 -137527.99 6548.5307 -7828.8203 -14776.08 103925.24 32.7352 32.7352 86.655529 1.5707963 1.5707963 1.5707963 -9.3223207e-12 1.8417268e-11 -4.7748472e-12 43 6929.5891 9810.4232 12832.976 92859.486 1.3074058 -12138.066 -14153.805 -12207.057 275.52179 58.107124 -1130.2643 -138513.65 32.7352 32.7352 86.655529 1.5707963 1.5707963 1.5707963 -1.2846613e-11 9.094947e-13 -3.126388e-12 Loop time of 1.62265 on 32 procs for 43 steps with 9101 atoms 98.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 103925.242478398 -138513.673361215 -138513.650632484 Force two-norm initial, final = 32654.218 9810.4232 Force max component initial, final = 5033.1516 6929.5891 Final line search alpha, max atom move = 0.00010306471 0.71419606 Iterations, force evaluations = 43 219 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78615 | 0.94976 | 1.121 | 8.5 | 58.53 Bond | 0.0029452 | 0.003377 | 0.003846 | 0.4 | 0.21 Kspace | 0.26993 | 0.4419 | 0.60491 | 12.5 | 27.23 Neigh | 0.092894 | 0.093301 | 0.093737 | 0.1 | 5.75 Comm | 0.11676 | 0.11982 | 0.12167 | 0.4 | 7.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01449 | | | 0.89 Nlocal: 284.406 ave 312 max 255 min Histogram: 1 2 3 5 3 6 4 4 2 2 Nghost: 7220.97 ave 7348 max 7079 min Histogram: 2 2 6 1 4 3 3 3 5 3 Neighs: 160169 ave 187837 max 133485 min Histogram: 1 5 2 5 6 3 3 2 1 4 Total # of neighbors = 5125407 Ave neighs/atom = 563.16965 Ave special neighs/atom = 1.8929788 Neighbor list builds = 18 Dangerous builds = 4 undump sci log 2.3_Velocities.out