#------------------------------------------------------------------------------- # 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 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) = 0.35251408 grid = 15 10 27 stencil order = 5 estimated absolute RMS force accuracy = 0.00097750438 estimated relative force accuracy = 2.9437254e-06 using double precision KISS FFT 3d grid and FFT values/proc = 3040 300 generated 0 of 10 mixed pair_coeff terms from sixthpower mixing rule WARNING: Bond/angle/dihedral extent > half of periodic box length (../domain.cpp:935) Per MPI rank memory allocation (min/avg/max) = 11.95 | 12.08 | 12.3 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 0.12814237 0.81347953 -5.5277751 1599.8439 1.8970089 13.63689 10.002883 -7.0564477 -3.4136547 -2300.5967 -2.4984927 -6529.9928 9.7258443 6.4826089 25.675547 1.5707963 1.7240362 1.5707963 -7.3635542e-14 -1.5520918e-13 -5.4971305e-13 1 0.13297113 0.75635587 46.138371 1599.8439 1.8970089 -28.353801 -94.264855 -15.796457 -0.2244886 -2310.0603 -3.8985376 -6529.9934 9.7258443 6.4826089 25.675547 1.5707963 1.7240362 1.5707963 2.0539126e-14 -3.8215264e-13 -6.0867977e-14 WARNING: Bond/angle/dihedral extent > half of periodic box length (../domain.cpp:935) Loop time of 0.00313866 on 22 procs for 1 steps with 192 atoms 97.0% CPU use with 22 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -6529.99278353071 -6529.99278353071 -6529.99337218823 Force two-norm initial, final = 0.81347953 0.75635587 Force max component initial, final = 0.12814237 0.13297113 Final line search alpha, max atom move = 0.0015407773 0.00020487891 Iterations, force evaluations = 1 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00027799 | 0.00051244 | 0.00067498 | 0.0 | 16.33 Bond | 7.321e-06 | 9.46e-06 | 1.3072e-05 | 0.0 | 0.30 Kspace | 0.0014368 | 0.0016181 | 0.0018487 | 0.3 | 51.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00057082 | 0.00061838 | 0.00064845 | 0.0 | 19.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003803 | | | 12.12 Nlocal: 8.72727 ave 11 max 5 min Histogram: 2 0 0 8 0 0 0 0 6 6 Nghost: 2543.91 ave 2553 max 2523 min Histogram: 4 2 0 0 0 0 0 0 6 10 Neighs: 3320.55 ave 4280 max 1898 min Histogram: 2 0 3 5 0 0 0 2 4 6 Total # of neighbors = 73052 Ave neighs/atom = 380.47917 Ave special neighs/atom = 2.3333333 Neighbor list builds = 0 Dangerous builds = 0 undump sci Total wall time: 0:00:01