#------------------------------------------------------------------------------- # 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 ... WARNING: System is not charge neutral, net charge = 0.0151 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25615969 grid = 30 30 45 stencil order = 5 estimated absolute RMS force accuracy = 0.0031432339 estimated relative force accuracy = 9.4657554e-06 using double precision KISS FFT 3d grid and FFT values/proc = 8712 2700 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 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 stencil: half/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.35 | 14.49 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 4782.9071 28236.439 127383.48 93962.523 1.2789064 -128480.16 -140808.66 -112861.62 -7697.2509 2921.6936 9258.5042 98583.175 36.8271 36.8271 69.281874 1.5707963 1.5707963 1.5707963 -7.2759576e-12 -2.8421709e-11 -2.0463631e-12 42 2118.8626 2803.6275 9895.7219 93962.523 1.2789064 -8482.875 -11145.874 -10058.417 503.53223 466.40343 1516.0865 -123046 36.8271 36.8271 69.281874 1.5707963 1.5707963 1.5707963 4.4906301e-12 2.6290081e-12 -4.2632564e-14 Loop time of 2.17524 on 16 procs for 42 steps with 9188 atoms 98.9% CPU use with 16 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 98583.1750247743 -122981.701338867 -123046.004600565 Force two-norm initial, final = 28236.439 2803.6275 Force max component initial, final = 4782.9071 2118.8626 Final line search alpha, max atom move = 5.9860025e-06 0.012683517 Iterations, force evaluations = 42 194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3016 | 1.4582 | 1.6813 | 8.6 | 67.04 Bond | 0.0042087 | 0.0050093 | 0.0054892 | 0.5 | 0.23 Kspace | 0.26771 | 0.49257 | 0.65154 | 14.9 | 22.64 Neigh | 0.15096 | 0.15116 | 0.15131 | 0.0 | 6.95 Comm | 0.052025 | 0.054856 | 0.057589 | 0.9 | 2.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01345 | | | 0.62 Nlocal: 574.25 ave 601 max 537 min Histogram: 1 0 1 2 2 2 2 2 3 1 Nghost: 8970.19 ave 9127 max 8813 min Histogram: 2 1 2 1 1 2 2 3 1 1 Neighs: 322588 ave 358716 max 304586 min Histogram: 5 2 3 1 2 0 0 0 2 1 Total # of neighbors = 5161405 Ave neighs/atom = 561.75501 Ave special neighs/atom = 1.9037875 Neighbor list builds = 18 Dangerous builds = 3 undump sci log 2.3_Velocities.out