#------------------------------------------------------------------------------- # 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 3000 2.2.xyz id mol type q xs ys zs thermo 100 minimize 0.0 1.0 3000 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) = 0.25609009 grid = 27 36 40 stencil order = 5 estimated absolute RMS force accuracy = 0.0033133739 estimated relative force accuracy = 9.9781272e-06 using double precision KISS FFT 3d grid and FFT values/proc = 13500 5040 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 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) = 15.93 | 15.96 | 16.13 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 7809.2607 40644.854 175498.52 92859.486 1.3074059 -168043.04 -179701.05 -178751.46 -8017.9599 57.61889 -6646.5727 118401.83 33.78995 48.916 56.180783 1.5707963 1.5707963 1.5707963 1.0913936e-11 2.4556357e-11 -6.5938366e-12 36 2447.352 4844.9255 14638.589 92859.486 1.3074059 -14918.868 -13903.298 -15093.602 964.67008 323.43734 238.3334 -136045.82 33.78995 48.916 56.180783 1.5707963 1.5707963 1.5707963 6.5369932e-13 1.563194e-12 -2.8137492e-12 Loop time of 3.43459 on 8 procs for 36 steps with 9101 atoms 99.1% CPU use with 8 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 118401.826088821 -135571.341523146 -136045.817091122 Force two-norm initial, final = 40644.854 4844.9255 Force max component initial, final = 7809.2607 2447.352 Final line search alpha, max atom move = 2.7297992e-05 0.066807794 Iterations, force evaluations = 36 161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0894 | 2.3126 | 2.59 | 11.8 | 67.33 Bond | 0.0074387 | 0.0082802 | 0.0091687 | 0.7 | 0.24 Kspace | 0.36956 | 0.64765 | 0.87143 | 22.3 | 18.86 Neigh | 0.39891 | 0.39901 | 0.39908 | 0.0 | 11.62 Comm | 0.053391 | 0.053642 | 0.053918 | 0.1 | 1.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01342 | | | 0.39 Nlocal: 1137.62 ave 1175 max 1098 min Histogram: 2 0 1 1 0 0 1 0 1 2 Nghost: 11828.4 ave 11930 max 11715 min Histogram: 2 0 0 0 2 0 2 0 1 1 Neighs: 640483 ave 666591 max 605123 min Histogram: 1 1 0 1 1 0 1 0 0 3 Total # of neighbors = 5123862 Ave neighs/atom = 562.99989 Ave special neighs/atom = 1.8929788 Neighbor list builds = 24 Dangerous builds = 5 undump sci log 2.3_Velocities.out