#------------------------------------------------------------------------------- # 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 = 0.0151 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.2557377 grid = 27 27 54 stencil order = 5 estimated absolute RMS force accuracy = 0.0032430487 estimated relative force accuracy = 9.7663448e-06 using double precision KISS FFT 3d grid and FFT values/proc = 8000 2916 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 = 5 5 13 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) = 14.17 | 14.25 | 14.43 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 3580.5122 23210.592 103433.55 93962.523 1.2789064 -117201.39 -122507.14 -70592.123 -1215.3915 3628.8021 -3378.2317 111820.73 32.7352 32.7352 87.684872 1.5707963 1.5707963 1.5707963 4.5474735e-12 -3.4106051e-12 -2.9558578e-12 35 5343.1948 8850.3968 8866.5588 93962.523 1.2789064 -10468.253 -9357.6924 -6773.7307 278.43648 273.718 -1095.5794 -119742.99 32.7352 32.7352 87.684872 1.5707963 1.5707963 1.5707963 -1.1368684e-12 -4.2348347e-12 1.961098e-12 Loop time of 2.44955 on 16 procs for 35 steps with 9188 atoms 99.0% CPU use with 16 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 111820.731023977 -119236.740339758 -119742.987576715 Force two-norm initial, final = 23210.592 8850.3968 Force max component initial, final = 3580.5122 5343.1948 Final line search alpha, max atom move = 1.492118e-06 0.0079726773 Iterations, force evaluations = 35 230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4896 | 1.645 | 1.8636 | 8.1 | 67.16 Bond | 0.0051889 | 0.0058195 | 0.0067181 | 0.6 | 0.24 Kspace | 0.32363 | 0.54685 | 0.70643 | 14.3 | 22.32 Neigh | 0.15944 | 0.15959 | 0.15972 | 0.0 | 6.52 Comm | 0.072984 | 0.077613 | 0.08209 | 1.0 | 3.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01465 | | | 0.60 Nlocal: 574.25 ave 614 max 543 min Histogram: 1 3 1 2 5 0 1 1 1 1 Nghost: 9007.88 ave 9178 max 8901 min Histogram: 3 1 3 3 0 2 1 1 1 1 Neighs: 322552 ave 350410 max 297281 min Histogram: 2 1 1 3 2 2 2 0 1 2 Total # of neighbors = 5160835 Ave neighs/atom = 561.69297 Ave special neighs/atom = 1.9037875 Neighbor list builds = 19 Dangerous builds = 6 undump sci log 2.3_Velocities.out