#------------------------------------------------------------------------------- # 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 = 0.024 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25726526 grid = 24 50 48 stencil order = 5 estimated absolute RMS force accuracy = 0.003196358 estimated relative force accuracy = 9.6257371e-06 using double precision KISS FFT 3d grid and FFT values/proc = 7220 2400 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 = 14 ghost atom cutoff = 14 binsize = 7, bins = 7 7 10 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/tri stencil: half/bin/3d/tri bin: standard Per MPI rank memory allocation (min/avg/max) = 13.27 | 13.46 | 13.99 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 9115.4583 56437.296 392254.31 87908.451 1.3825941 -406209.52 -387131.83 -383421.57 2802.4258 -823.66572 -6794.4111 183290.73 28.02072 49.094524 69.1 1.5707963 1.5707963 1.1804671 1.3187673e-11 4.0358827e-11 -1.546141e-11 31 1611.1748 3417.1245 39720.595 87908.451 1.3825941 -39626.746 -39917.089 -39617.951 -274.92524 507.21252 -886.13339 -139643.83 28.02072 49.094524 69.1 1.5707963 1.5707963 1.1804671 1.3642421e-12 2.8990144e-12 3.907985e-12 Loop time of 1.87188 on 32 procs for 31 steps with 8938 atoms 98.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 183290.725333935 -139557.339736988 -139643.827611302 Force two-norm initial, final = 56437.296 3417.1245 Force max component initial, final = 9115.4583 1611.1748 Final line search alpha, max atom move = 4.1478155e-06 0.0066828556 Iterations, force evaluations = 31 187 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5384 | 0.87383 | 1.2639 | 20.2 | 46.68 Bond | 0.0023247 | 0.0029021 | 0.0038997 | 0.7 | 0.16 Kspace | 0.29894 | 0.69119 | 1.0286 | 22.8 | 36.93 Neigh | 0.16459 | 0.16497 | 0.16531 | 0.0 | 8.81 Comm | 0.11903 | 0.12498 | 0.12912 | 0.8 | 6.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01401 | | | 0.75 Nlocal: 279.312 ave 373 max 219 min Histogram: 1 6 7 6 4 0 3 3 1 1 Nghost: 7758.28 ave 8265 max 7083 min Histogram: 3 1 0 1 9 6 0 3 4 5 Neighs: 165274 ave 239444 max 100753 min Histogram: 2 3 3 6 5 5 2 1 1 4 Total # of neighbors = 5288776 Ave neighs/atom = 591.71806 Ave special neighs/atom = 1.8722309 Neighbor list builds = 19 Dangerous builds = 3 undump sci log 2.3_Velocities.out