#------------------------------------------------------------------------------- # 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 ... using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.33281223 grid = 6 6 30 stencil order = 5 estimated absolute RMS force accuracy = 0.0022893893 estimated relative force accuracy = 6.8944279e-06 using double precision KISS FFT 3d grid and FFT values/proc = 2366 288 generated 0 of 1 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 = 11.5 ghost atom cutoff = 11.5 binsize = 5.75, bins = 1 1 8 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) = 8.835 | 8.848 | 8.86 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 1.6192387 3.1210562 -1577.6434 735.63557 1.3192259 2421.8262 2421.8262 -110.72234 1.1855798e-11 1.1654865e-11 2.8147545e-12 -1827.1505 4.09194 4.09194 43.93435 1.5707963 1.5707963 1.5707963 -4.2188475e-15 -1.1948775e-14 -1.3794521e-14 1 0.38546518 0.65656798 -1604.853 735.63557 1.3192259 2443.2979 2443.2979 -72.03682 1.9954332e-12 -4.3506777e-12 -3.8909843e-12 -1827.1823 4.09194 4.09194 43.93435 1.5707963 1.5707963 1.5707963 8.8817842e-16 2.6367797e-16 1.8596236e-14 Loop time of 0.001102 on 4 procs for 1 steps with 20 atoms 96.9% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -1827.15048246156 -1827.15048246156 -1827.18233123166 Force two-norm initial, final = 3.1210562 0.65656798 Force max component initial, final = 1.6192387 0.38546518 Final line search alpha, max atom move = 0.0065055634 0.0025076682 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1118e-05 | 8.4034e-05 | 0.00014782 | 0.0 | 7.63 Bond | 3.993e-06 | 4.1815e-06 | 4.309e-06 | 0.0 | 0.38 Kspace | 0.00056759 | 0.00063776 | 0.00070881 | 0.0 | 57.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.8938e-05 | 8.8845e-05 | 0.00010866 | 0.0 | 8.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002872 | | | 26.06 Nlocal: 5 ave 8 max 2 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 730 ave 874 max 586 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 534 ave 1000 max 87 min Histogram: 1 1 0 0 0 0 0 0 1 1 Total # of neighbors = 2136 Ave neighs/atom = 106.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 undump sci Total wall time: 0:00:00