#------------------------------------------------------------------------------- # Stage 2.3: 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 fix 2_3_1 all box/relax x 0.987 y 0.987 z 0.987 couple none vmax 0.01 dilate all dump sci all custom 1000 2.3.xyz id mol type q xs ys zs thermo 100 minimize 0.0 1.0 1000 10000 PPPM initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.34435248 grid = 12 12 27 stencil order = 5 estimated absolute RMS force accuracy = 0.0015842633 estimated relative force accuracy = 4.7709617e-06 using double precision KISS FFT 3d grid and FFT values/proc = 8379 2016 generated 0 of 10 mixed pair_coeff terms from sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 12.67 | 12.67 | 12.67 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 0.11044269 0.95657463 -23954.896 1719.0835 1.7654279 21459.919 37694.814 12709.955 1.5878746 256.57392 1.9700467 -6480.5094 9.975 7.186 24.267 1.5707963 1.7240362 1.5707963 3.8461595e-13 1.4016566e-13 -6.1679828e-14 100 3.7919188 17.97865 -33.156163 1599.2777 1.8976805 -462.47628 635.61107 -73.666294 -26.178225 332.51552 -42.233895 -6525.432 9.7761111 6.5918632 25.111277 1.5707963 1.7240362 1.5707963 1.7938429e-13 -1.8651747e-14 -2.304823e-13 200 0.52115928 3.2632116 56.543175 1601.8614 1.8946196 228.64998 -124.12849 -274.15102 -1.3019624 583.46568 11.85538 -6527.414 9.8013963 6.542369 25.276748 1.5707963 1.7240362 1.5707963 1.4099832e-13 -3.7581049e-14 -2.5517088e-13 300 1.7710631 9.486404 35.934592 1600.6248 1.8960833 -234.55559 351.18186 -224.43005 -38.767589 -2194.6051 19.310804 -6529.3161 9.724017 6.4849649 25.683574 1.5707963 1.7240362 1.5707963 2.6587066e-13 -7.860379e-14 3.1008529e-13 400 0.39855447 2.2125886 0.59949055 1599.6381 1.8972529 -50.623971 -33.608179 82.433678 -36.80039 -2340.0783 10.902766 -6529.9553 9.7229418 6.4777317 25.699244 1.5707963 1.7240362 1.5707963 1.3708479e-13 -1.1612933e-13 3.0836445e-13 500 0.13372823 0.84480839 -5.1110293 1599.759 1.8971095 19.689376 18.56041 -22.916698 3.2194762 -2374.4112 -2.5648479 -6529.9822 9.7218421 6.4810481 25.690939 1.5707963 1.7240362 1.5707963 1.3066631e-13 -3.9401815e-13 2.6588454e-13 505 0.098687102 0.63540835 13.338283 1599.7217 1.8971538 6.0944144 -15.901067 -30.208196 3.3343276 -2357.2937 -3.4560667 -6529.9826 9.7220836 6.4810116 25.689847 1.5707963 1.7240362 1.5707963 -1.062761e-13 -4.1389114e-13 2.7348956e-13 WARNING: Bond/angle/dihedral extent > half of periodic box length (../domain.cpp:935) Loop time of 2.21183 on 2 procs for 505 steps with 192 atoms 99.5% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -6480.5094144827 -6529.9844699835 -6529.98433556928 Force two-norm initial, final = 1133.2327 0.99801257 Force max component initial, final = 945.07406 0.64398075 Final line search alpha, max atom move = 1.8166539e-05 1.1698901e-05 Iterations, force evaluations = 505 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89736 | 0.90059 | 0.90382 | 0.3 | 40.72 Bond | 0.0063865 | 0.006427 | 0.0064676 | 0.1 | 0.29 Kspace | 0.5909 | 0.59434 | 0.59779 | 0.4 | 26.87 Neigh | 0.002378 | 0.0023795 | 0.002381 | 0.0 | 0.11 Comm | 0.070016 | 0.070494 | 0.070971 | 0.2 | 3.19 Output | 0.00045683 | 0.00047353 | 0.00049024 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.6371 | | | 28.81 Nlocal: 96 ave 98 max 94 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 4167 ave 4169 max 4165 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 36488 ave 37256 max 35720 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 72976 Ave neighs/atom = 380.08333 Ave special neighs/atom = 2.3333333 Neighbor list builds = 2 Dangerous builds = 0 undump sci unfix 2_3_1 Total wall time: 0:00:02