#------------------------------------------------------------------------------- # 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 fix 2_2_fixed fixed setforce 0.0 0.0 0.0 minimize 0.0 1.0 3000 10000 PPPM initialization ... WARNING: System is not charge neutral, net charge = 0.0482 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25737673 grid = 32 32 72 stencil order = 5 estimated absolute RMS force accuracy = 0.0035513047 estimated relative force accuracy = 1.0694649e-05 using double precision KISS FFT 3d grid and FFT values/proc = 8464 3072 generated 0 of 36 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 16 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) = 13.48 | 13.75 | 13.93 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 0 734.86363 3598.5834 1000860.5 164285.93 1.4452783 -1000910.3 -1031159.3 -970511.93 -2704.2637 4639.1224 -13622.66 220148.21 38.66684 38.6954 109.8 1.5707963 1.5707963 1.5707963 46.906462 3.1587774 383.8851 2 5793.5493 13613.804 980167.85 164285.93 1.4452783 -980806.51 -1009007.1 -950689.99 -2782.0553 5229.342 -13669.19 215454.59 38.66684 38.6954 109.8 1.5707963 1.5707963 1.5707963 47.855799 -4.597965 276.37237 Loop time of 0.787923 on 32 procs for 2 steps with 14171 atoms 98.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 220148.20593334 217016.379467569 215454.586129531 Force two-norm initial, final = 3598.5834 13613.804 Force max component initial, final = 734.86363 5793.5493 Final line search alpha, max atom move = 4.0733837e-05 0.23599349 Iterations, force evaluations = 2 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25579 | 0.33944 | 0.48865 | 10.4 | 43.08 Bond | 0.00024095 | 0.0012296 | 0.001637 | 1.1 | 0.16 Kspace | 0.23982 | 0.3918 | 0.47711 | 9.9 | 49.73 Neigh | 0.013594 | 0.013731 | 0.013821 | 0.1 | 1.74 Comm | 0.029366 | 0.033614 | 0.037108 | 1.3 | 4.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7815e-05 | 0.00015025 | 0.0003372 | 0.0 | 0.02 Other | | 0.007953 | | | 1.01 Nlocal: 442.844 ave 491 max 378 min Histogram: 4 4 0 3 2 1 4 2 2 10 Nghost: 7666.62 ave 8244 max 6802 min Histogram: 4 0 0 4 4 4 4 2 2 8 Neighs: 221088 ave 266176 max 173354 min Histogram: 9 1 4 2 0 0 1 1 5 9 Total # of neighbors = 7074832 Ave neighs/atom = 499.24719 Ave special neighs/atom = 1.685555 Neighbor list builds = 1 Dangerous builds = 0 undump sci unfix 2_2_fixed log 2.3_Velocities.out