#------------------------------------------------------------------------------- # 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 = 0.0462 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.2637439 grid = 36 36 72 stencil order = 5 estimated absolute RMS force accuracy = 0.0022262231 estimated relative force accuracy = 6.7042048e-06 using double precision KISS FFT 3d grid and FFT values/proc = 10000 3888 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 = 7 6 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/tri stencil: half/bin/3d/tri bin: standard Per MPI rank memory allocation (min/avg/max) = 13.64 | 13.95 | 14.28 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 0 235.804 3450.6919 16617.412 154833.9 1.4552767 -16262.357 -19288.544 -14301.335 378.05164 255.23484 -386.2243 -394890.01 38.8222 38.2464 104.8 1.5707963 1.5707963 1.6705855 6.5938366e-12 -5.4001248e-13 -7.4606987e-12 12 1195.1063 1756.1761 -5606.6321 154833.9 1.4552767 6707.7307 3091.5618 7020.6039 281.61941 42.333979 230.20248 -404929.88 38.8222 38.2464 104.8 1.5707963 1.5707963 1.6705855 -7.3185902e-13 -5.4001248e-13 -1.5205615e-12 Loop time of 0.766477 on 32 procs for 12 steps with 13261 atoms 98.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -394890.013344679 -404743.721469883 -404929.875907547 Force two-norm initial, final = 3450.6919 1756.1761 Force max component initial, final = 235.804 1195.1063 Final line search alpha, max atom move = 0.00016001879 0.19123946 Iterations, force evaluations = 12 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30543 | 0.42587 | 0.53555 | 11.1 | 55.56 Bond | 0.0014247 | 0.0018366 | 0.0026303 | 0.7 | 0.24 Kspace | 0.16881 | 0.27965 | 0.40017 | 13.9 | 36.48 Neigh | 0.0094901 | 0.0095148 | 0.0095473 | 0.0 | 1.24 Comm | 0.038137 | 0.041125 | 0.043586 | 0.9 | 5.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008484 | | | 1.11 Nlocal: 414.406 ave 477 max 349 min Histogram: 5 4 3 0 0 4 4 4 7 1 Nghost: 7439.94 ave 8244 max 6637 min Histogram: 4 4 0 4 4 8 0 0 2 6 Neighs: 205903 ave 256417 max 144102 min Histogram: 4 2 6 0 4 0 0 3 8 5 Total # of neighbors = 6588881 Ave neighs/atom = 496.86155 Ave special neighs/atom = 2.0037705 Neighbor list builds = 1 Dangerous builds = 0 undump sci log 2.3_Velocities.out