#------------------------------------------------------------------------------- # 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) = 0.35136797 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00089776377 estimated relative force accuracy = 2.7035889e-06 using double precision KISS FFT 3d grid and FFT values/proc = 1815 128 generated 0 of 1 mixed pair_coeff terms from sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 8.797 | 8.797 | 8.797 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 1.2434498e-14 1.9508335e-14 11.690892 193.78969 2.0031396 -11.690892 -11.690892 -11.690892 -5.9251022e-12 -5.7307496e-12 -4.5756536e-13 -735.13307 5.7868677 5.7868677 5.7868677 1.5707963 1.5707963 1.5707963 1.5543122e-14 -1.1241008e-15 7.5633944e-15 1 1.5987212e-14 2.7918479e-14 11.690892 193.78969 2.0031396 -11.690892 -11.690892 -11.690892 -6.8702513e-12 -5.2704989e-12 -1.648331e-12 -735.13307 5.7868677 5.7868677 5.7868677 1.5707963 1.5707963 1.5707963 1.4099832e-14 -1.2212453e-15 3.4590386e-15 Loop time of 0.000712485 on 4 procs for 1 steps with 8 atoms 99.8% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -735.133074826556 -735.133074826556 -735.133074826556 Force two-norm initial, final = 1.9508335e-14 2.7918479e-14 Force max component initial, final = 1.2434498e-14 1.5987212e-14 Final line search alpha, max atom move = 0.01 1.5987212e-16 Iterations, force evaluations = 1 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1096e-05 | 3.1461e-05 | 3.1972e-05 | 0.0 | 4.42 Bond | 2.569e-06 | 2.7717e-06 | 2.906e-06 | 0.0 | 0.39 Kspace | 0.00034393 | 0.000348 | 0.00035211 | 0.0 | 48.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016459 | 0.00016904 | 0.00017417 | 0.0 | 23.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001612 | | | 22.63 Nlocal: 2 ave 2 max 2 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 574 ave 574 max 574 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 250 ave 250 max 250 min Histogram: 4 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1000 Ave neighs/atom = 125 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 undump sci Total wall time: 0:00:00