#------------------------------------------------------------------------------- # 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) = 0.24992822 grid = 32 32 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0035847612 estimated relative force accuracy = 1.0795402e-05 using double precision KISS FFT 3d grid and FFT values/proc = 7406 2048 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 7 14 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) = 11.3 | 12.94 | 14.63 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 98.742081 3209.0457 12887.991 194808.45 0.62320209 -12718.671 -12989.652 -12955.649 -269.66514 97.284248 -316.9677 -157830.45 45.28372 45.28372 95 1.5707963 1.5707963 1.5707963 -3.0695446e-12 -1.6910917e-12 3.225864e-12 32 38774.44 65560.358 -4319.1207 194808.45 0.62320209 4146.7448 4944.8054 3865.812 -207.05084 -206.94818 288.06002 -169873.41 45.28372 45.28372 95 1.5707963 1.5707963 1.5707963 -4.6327386e-12 -3.2883918e-11 1.4367174e-11 Loop time of 1.25342 on 32 procs for 32 steps with 9101 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 = -157830.447650345 -168057.988118159 -169873.405445057 Force two-norm initial, final = 3209.0457 65560.358 Force max component initial, final = 98.742081 38774.44 Final line search alpha, max atom move = 0.00059381286 23.024761 Iterations, force evaluations = 32 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4205e-05 | 0.3989 | 0.92535 | 59.9 | 31.83 Bond | 7.6046e-05 | 0.0016552 | 0.0034896 | 3.1 | 0.13 Kspace | 0.24774 | 0.78059 | 1.1955 | 43.4 | 62.28 Neigh | 0.027739 | 0.027943 | 0.028245 | 0.1 | 2.23 Comm | 0.0011771 | 0.02896 | 0.040135 | 7.1 | 2.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01536 | | | 1.23 Nlocal: 284.406 ave 594 max 0 min Histogram: 12 0 0 0 4 4 0 0 1 11 Nghost: 4476.81 ave 8949 max 0 min Histogram: 4 4 4 0 4 4 0 4 4 4 Neighs: 135703 ave 318238 max 0 min Histogram: 12 4 0 0 1 3 0 2 2 8 Total # of neighbors = 4342503 Ave neighs/atom = 477.1457 Ave special neighs/atom = 1.8929788 Neighbor list builds = 2 Dangerous builds = 0 undump sci log 2.3_Velocities.out