#------------------------------------------------------------------------------- # 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 3000 2.3.xyz id mol type q xs ys zs thermo 100 minimize 0.0 1.0 3000 10000 PPPM initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.28573456 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00037469627 estimated relative force accuracy = 1.1283867e-06 using double precision KISS FFT 3d grid and FFT values/proc = 3375 512 generated 0 of 1 mixed pair_coeff terms from sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 8.924 | 8.924 | 8.924 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 5.6343818e-14 2.4314815e-13 -64.932532 255.46022 1.9384869 64.932532 64.932532 64.932532 1.0727697e-11 1.5292455e-11 5.4846767e-12 -677.83756 6.3451383 6.3451383 6.3451383 1.5707963 1.5707963 1.5707963 -7.7715612e-16 -5.2735594e-15 -2.5049407e-14 1 1.6639468e-14 2.2768105e-14 -64.932532 255.46022 1.9384869 64.932532 64.932532 64.932532 1.6700372e-11 1.544739e-11 4.225991e-12 -677.83756 6.3451383 6.3451383 6.3451383 1.5707963 1.5707963 1.5707963 -5.8286709e-15 -2.6367797e-15 -2.8359259e-14 Loop time of 0.000889585 on 1 procs for 1 steps with 8 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -677.83756122959 -677.83756122959 -677.83756122959 Force two-norm initial, final = 2.4314815e-13 2.2768105e-14 Force max component initial, final = 5.6343818e-14 1.6639468e-14 Final line search alpha, max atom move = 0.01 1.6639468e-16 Iterations, force evaluations = 1 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 20.96 Bond | 3.108e-06 | 3.108e-06 | 3.108e-06 | 0.0 | 0.35 Kspace | 0.00056846 | 0.00056846 | 0.00056846 | 0.0 | 63.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.755e-05 | 2.755e-05 | 2.755e-05 | 0.0 | 3.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000104 | | | 11.69 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1323 ave 1323 max 1323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1456 ave 1456 max 1456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1456 Ave neighs/atom = 182 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 undump sci Total wall time: 0:00:00