#------------------------------------------------------------------------------- # 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 ... WARNING: System is not charge neutral, net charge = 0.0206 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25784211 grid = 30 32 45 stencil order = 5 estimated absolute RMS force accuracy = 0.0028657894 estimated relative force accuracy = 8.6302397e-06 using double precision KISS FFT 3d grid and FFT values/proc = 5796 1920 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 = 7 6 10 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) = 13.15 | 13.25 | 13.43 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 4578.8051 28487.184 142514.8 95589.251 1.27007 -156750.09 -145760.85 -125033.46 -7387.2622 -4446.4254 3111.5724 110740.31 38.8222 38.2464 64.7 1.5707963 1.5707963 1.6705855 4.5474735e-13 -6.3664629e-12 -2.1827873e-11 33 1579.6057 3281.6704 14425.922 95589.251 1.27007 -15384.449 -15452.141 -12441.176 438.72842 523.67256 371.26577 -134694.66 38.8222 38.2464 64.7 1.5707963 1.5707963 1.6705855 9.9475983e-13 -1.9326762e-12 5.6843419e-13 Loop time of 2.1518 on 32 procs for 33 steps with 9101 atoms 98.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 110740.30601117 -134573.947366881 -134694.656114809 Force two-norm initial, final = 28487.184 3281.6704 Force max component initial, final = 4578.8051 1579.6057 Final line search alpha, max atom move = 7.5326641e-06 0.011898639 Iterations, force evaluations = 33 200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71092 | 0.91171 | 1.0804 | 10.1 | 42.37 Bond | 0.0026069 | 0.0035346 | 0.0049855 | 1.1 | 0.16 Kspace | 0.82304 | 0.99672 | 1.2009 | 9.8 | 46.32 Neigh | 0.097781 | 0.098517 | 0.099196 | 0.1 | 4.58 Comm | 0.11737 | 0.12243 | 0.12802 | 0.9 | 5.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01888 | | | 0.88 Nlocal: 284.406 ave 323 max 253 min Histogram: 3 2 6 1 9 0 5 3 2 1 Nghost: 7255.31 ave 7486 max 7034 min Histogram: 5 7 4 0 0 0 2 5 1 8 Neighs: 155952 ave 181325 max 124894 min Histogram: 3 1 2 3 4 4 4 7 1 3 Total # of neighbors = 4990470 Ave neighs/atom = 548.34304 Ave special neighs/atom = 1.8929788 Neighbor list builds = 12 Dangerous builds = 2 undump sci log 2.3_Velocities.out