#------------------------------------------------------------------------------- # 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) = 0.33539282 grid = 6 6 30 stencil order = 5 estimated absolute RMS force accuracy = 0.0020056054 estimated relative force accuracy = 6.039821e-06 using double precision KISS FFT 3d grid and FFT values/proc = 2366 288 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 8 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) = 8.836 | 8.848 | 8.86 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 1.6185703 3.1209899 -1670.4847 702.14762 1.3821445 2555.0468 2555.0468 -98.639489 1.2200585e-11 1.5866016e-11 1.8127678e-11 -1827.2467 4.09194 4.09194 41.93435 1.5707963 1.5707963 1.5707963 -1.976197e-14 -4.2105208e-14 -3.3639758e-14 1 0.38461574 0.65523548 -1698.9159 702.14762 1.3821445 2577.4861 2577.4861 -58.22439 -4.9147532e-12 -2.2878335e-12 1.7347058e-13 -1827.2785 4.09194 4.09194 41.93435 1.5707963 1.5707963 1.5707963 -8.8817842e-16 -2.220446e-16 -3.6026737e-14 Loop time of 0.00127003 on 4 procs for 1 steps with 20 atoms 82.7% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -1827.24669554097 -1827.24669554097 -1827.27847281316 Force two-norm initial, final = 3.1209899 0.65523548 Force max component initial, final = 1.6185703 0.38461574 Final line search alpha, max atom move = 0.0065004252 0.0025001659 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7521e-05 | 7.5321e-05 | 0.00012583 | 0.0 | 5.93 Bond | 3.94e-06 | 4.4868e-06 | 5.259e-06 | 0.0 | 0.35 Kspace | 0.00070019 | 0.00075194 | 0.00079902 | 0.0 | 59.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00010387 | 0.00010926 | 0.00011684 | 0.0 | 8.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000329 | | | 25.91 Nlocal: 5 ave 8 max 2 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 779 ave 874 max 684 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 534 ave 1000 max 87 min Histogram: 1 1 0 0 0 0 0 0 1 1 Total # of neighbors = 2136 Ave neighs/atom = 106.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 undump sci Total wall time: 0:00:00