#------------------------------------------------------------------------------- # 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) = 0.34863872 grid = 15 10 30 stencil order = 5 estimated absolute RMS force accuracy = 0.0011945758 estimated relative force accuracy = 3.5974297e-06 using double precision KISS FFT 3d grid and FFT values/proc = 8976 2250 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) = 12.71 | 12.71 | 12.71 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 9206958.5 15455834 89423260 1762.3041 1.7221307 -2424478.8 -75406695 -1.9043861e+08 -1.1989892e+08 -21648890 -13626504 758045.09 9.8937086 7.0827175 25.578295 1.5707963 1.7542532 1.5707963 -1.1146994e-10 1.185208e-08 1.9909209e-08 100 1.7998805 7.3222384 -26749.77 1762.3041 1.7221307 21673.023 37766.385 20809.901 -331.54597 -2574.2163 857.78513 -6478.0389 9.8937086 7.0827175 25.578295 1.5707963 1.7542532 1.5707963 -7.0166095e-14 5.4378724e-13 4.4941828e-13 200 1.7074839 6.8652206 -26220.893 1762.3041 1.7221307 23147.872 37156.284 18358.523 -4311.916 -2448.5955 1785.9819 -6490.9135 9.8937086 7.0827175 25.578295 1.5707963 1.7542532 1.5707963 7.2386541e-14 4.5297099e-13 -1.2256862e-13 248 0.24202438 0.93920209 -26603.335 1762.3041 1.7221307 23545.988 37601.751 18662.266 -4268.8106 -2420.3508 1678.3473 -6491.4433 9.8937086 7.0827175 25.578295 1.5707963 1.7542532 1.5707963 2.8499772e-13 -2.1049829e-13 4.2355008e-14 Loop time of 0.733245 on 2 procs for 248 steps with 192 atoms 99.7% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = 758045.088618318 -6491.44405473089 -6491.44333740204 Force two-norm initial, final = 15455834 0.93920209 Force max component initial, final = 9206958.5 0.24202438 Final line search alpha, max atom move = 0.0013544325 0.0003278057 Iterations, force evaluations = 248 488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37922 | 0.38553 | 0.39185 | 1.0 | 52.58 Bond | 0.0026654 | 0.0027145 | 0.0027636 | 0.1 | 0.37 Kspace | 0.29397 | 0.30041 | 0.30686 | 1.2 | 40.97 Neigh | 0.0073076 | 0.0073101 | 0.0073126 | 0.0 | 1.00 Comm | 0.031509 | 0.031682 | 0.031855 | 0.1 | 4.32 Output | 0.00017822 | 0.0001844 | 0.00019058 | 0.0 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005409 | | | 0.74 Nlocal: 96 ave 97 max 95 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 3813 ave 3819 max 3807 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 33105 ave 33157 max 33053 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 66210 Ave neighs/atom = 344.84375 Ave special neighs/atom = 2.3333333 Neighbor list builds = 6 Dangerous builds = 0 undump sci Total wall time: 0:00:01