#------------------------------------------------------------------------------- # 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 change_box all triclinic Changing box ... triclinic box = (0 0 0) to (5.64056 5.64056 5.64056) with tilt (0 0 0) kspace_style pppm 0.00001 fix 2_3_1 all box/relax x 0.987 y 0.987 z 0.987 yz 0.000 xz 0.000 xy 0.000 couple none vmax 0.01 dilate all 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) = 0.29166098 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.00027054584 estimated relative force accuracy = 8.1474075e-07 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 Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 14 ghost atom cutoff = 14 binsize = 7, bins = 1 1 1 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/tri stencil: half/bin/3d/tri bin: standard Per MPI rank memory allocation (min/avg/max) = 8.821 | 8.821 | 8.821 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 8.437695e-15 1.5064248e-14 28516.873 179.45959 2.1630931 -28516.873 -28516.873 -28516.873 -1.478113e-11 -1.8590566e-11 2.8110419e-13 -732.42171 5.64056 5.64056 5.64056 1.5707963 1.5707963 1.5707963 -1.3378187e-14 -1.6653345e-15 2.1316282e-14 2 1.5987212e-14 2.6471748e-14 8.8628073 193.78536 2.0031844 -8.8628073 -8.8628073 -8.8628073 2.1254894e-12 -2.852025e-13 -1.5730079e-12 -735.12413 5.7868246 5.7868246 5.7868246 1.5707963 1.5707963 1.5707963 3.7206349e-14 -2.7200464e-15 1.3183898e-15 Loop time of 0.00117762 on 4 procs for 2 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 = -732.421708277846 -735.098180393796 -735.123928229352 Force two-norm initial, final = 129.26771 0.037578069 Force max component initial, final = 74.632748 0.021695708 Final line search alpha, max atom move = 0.00040629915 8.8149479e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2069e-05 | 8.6595e-05 | 9.088e-05 | 0.0 | 7.35 Bond | 2.915e-06 | 3.1332e-06 | 3.349e-06 | 0.0 | 0.27 Kspace | 0.00041066 | 0.00041917 | 0.00042836 | 0.0 | 35.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00025758 | 0.00026233 | 0.00026666 | 0.0 | 22.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004064 | | | 34.51 Nlocal: 2 ave 2 max 2 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 1098 ave 1098 max 1098 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 484 ave 516 max 452 min Histogram: 1 0 0 0 0 2 0 0 0 1 Total # of neighbors = 1936 Ave neighs/atom = 242 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 undump sci unfix 2_3_1 Total wall time: 0:00:00