#------------------------------------------------------------------------------- # 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 3000 2.2.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) = 0.25601946 grid = 30 30 30 stencil order = 5 estimated absolute RMS force accuracy = 0.0028394649 estimated relative force accuracy = 8.5509641e-06 using double precision KISS FFT 3d grid and FFT values/proc = 10648 3600 generated 0 of 10 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 = 6 6 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) = 14.88 | 15.12 | 15.29 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 21371.27 54085.1 88101.653 64732.013 1.161601 -123167.93 -81744.412 -59392.619 5607.9041 -13463.901 3180.1647 71618.174 40.151925 40.151925 40.151925 1.5707963 1.5707963 1.5707963 -4.5474735e-12 -2.7512215e-11 6.8212103e-13 18 3112.7675 5165.3487 30610.465 64732.013 1.161601 -31366.319 -30156.699 -30308.377 -1661.576 -556.39423 1052.0481 -30201.583 40.151925 40.151925 40.151925 1.5707963 1.5707963 1.5707963 1.5205615e-12 -6.8212103e-12 -8.5265128e-14 Loop time of 4.28857 on 8 procs for 18 steps with 6608 atoms 98.6% CPU use with 8 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 71618.1738117722 -30012.7864453542 -30201.5825287575 Force two-norm initial, final = 54085.1 5165.3487 Force max component initial, final = 21371.27 3112.7675 Final line search alpha, max atom move = 5.4825983e-06 0.017066054 Iterations, force evaluations = 18 153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.992 | 2.7611 | 3.5409 | 34.1 | 64.38 Bond | 0.0071669 | 0.0099313 | 0.01219 | 2.0 | 0.23 Kspace | 0.46554 | 1.2476 | 2.0193 | 51.0 | 29.09 Neigh | 0.19535 | 0.19545 | 0.19559 | 0.0 | 4.56 Comm | 0.05669 | 0.057258 | 0.057777 | 0.2 | 1.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0172 | | | 0.40 Nlocal: 826 ave 853 max 774 min Histogram: 1 0 1 0 0 0 0 2 3 1 Nghost: 10504.5 ave 10670 max 10394 min Histogram: 2 0 1 2 0 1 1 0 0 1 Neighs: 484335 ave 517375 max 434966 min Histogram: 2 0 0 0 1 1 0 0 1 3 Total # of neighbors = 3874677 Ave neighs/atom = 586.36153 Ave special neighs/atom = 2.0508475 Neighbor list builds = 8 Dangerous builds = 2 undump sci log 2.3_Velocities.out