#------------------------------------------------------------------------------- # 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) = 0.33881639 grid = 6 6 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0013519285 estimated relative force accuracy = 4.0712926e-06 using double precision KISS FFT 3d grid and FFT values/proc = 2197 216 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 6 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) = 7.801 | 8.314 | 8.818 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 1.6183142 3.1208945 -2359.3093 508.35723 0.95451529 3581.6042 3581.6042 -85.280621 -3.3937253e-13 -1.5568897e-12 -5.9899793e-13 -908.4796 4.09194 4.09194 30.36061 1.5707963 1.5707963 1.5707963 7.9936058e-15 -3.1780134e-15 1.1213253e-14 1 0.3864531 0.65651319 -2398.5415 508.35723 0.95451529 3612.5798 3612.5798 -29.535135 2.7363397e-12 4.2722737e-12 -1.4375948e-12 -908.51135 4.09194 4.09194 30.36061 1.5707963 1.5707963 1.5707963 -6.4392935e-15 3.2474023e-15 -8.6597396e-15 Loop time of 0.000791985 on 4 procs for 1 steps with 10 atoms 99.5% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -908.479601072155 -908.479601072155 -908.511351032163 Force two-norm initial, final = 3.1208945 0.65651319 Force max component initial, final = 1.6183142 0.3864531 Final line search alpha, max atom move = 0.0065004943 0.0025121362 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.316e-06 | 2.6819e-05 | 6.1884e-05 | 0.0 | 3.39 Bond | 2.66e-06 | 3.1115e-06 | 3.585e-06 | 0.0 | 0.39 Kspace | 0.00042609 | 0.00045192 | 0.00046887 | 0.0 | 57.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.0814e-05 | 7.1642e-05 | 7.7488e-05 | 0.0 | 9.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002385 | | | 30.11 Nlocal: 2.5 ave 6 max 0 min Histogram: 2 0 0 0 0 0 1 0 0 1 Nghost: 487.5 ave 490 max 484 min Histogram: 1 0 0 1 0 0 0 0 0 2 Neighs: 221.5 ave 665 max 0 min Histogram: 2 0 0 1 0 0 0 0 0 1 Total # of neighbors = 886 Ave neighs/atom = 88.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 undump sci Total wall time: 0:00:00