#------------------------------------------------------------------------------- # 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) = 0.25599379 grid = 30 30 30 stencil order = 5 estimated absolute RMS force accuracy = 0.0027378111 estimated relative force accuracy = 8.2448368e-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 | 15.09 | 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 4112.5329 18072.076 9641.7716 64785.051 1.1122018 -6551.231 -18473.888 -3900.1956 -2519.7132 -5389.0962 1704.9753 44767.806 40.162888 40.162888 40.162888 1.5707963 1.5707963 1.5707963 1.080025e-11 1.3869794e-11 1.6882495e-11 49 422250.41 744357.72 -1326877.1 64785.051 1.1122018 1215901 1171575 1593155.4 -118015.14 1139502.2 -2743.5208 631777.46 40.162888 40.162888 40.162888 1.5707963 1.5707963 1.5707963 8.7538865e-11 1.6484591e-11 -2.660272e-11 Loop time of 5.69205 on 8 procs for 49 steps with 6593 atoms 98.5% CPU use with 8 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 44767.8057164034 -39517.8343512431 631777.459076156 Force two-norm initial, final = 18072.076 744357.72 Force max component initial, final = 4112.5329 422250.41 Final line search alpha, max atom move = 0.00040746181 172.05091 Iterations, force evaluations = 49 235 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7953 | 3.3692 | 4.7537 | 39.3 | 59.19 Bond | 0.010075 | 0.011976 | 0.016125 | 1.9 | 0.21 Kspace | 0.6026 | 1.9931 | 2.5678 | 51.3 | 35.01 Neigh | 0.21784 | 0.21872 | 0.21913 | 0.1 | 3.84 Comm | 0.075488 | 0.077298 | 0.081043 | 0.8 | 1.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02178 | | | 0.38 Nlocal: 824.125 ave 852 max 794 min Histogram: 1 1 0 2 0 0 1 0 2 1 Nghost: 10466 ave 10528 max 10360 min Histogram: 1 0 1 0 0 1 0 2 1 2 Neighs: 482038 ave 526900 max 438060 min Histogram: 1 1 1 0 0 1 1 2 0 1 Total # of neighbors = 3856300 Ave neighs/atom = 584.90824 Ave special neighs/atom = 2.0345821 Neighbor list builds = 10 Dangerous builds = 2 undump sci log 2.3_Velocities.out