#------------------------------------------------------------------------------- # 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) = 0.32389111 grid = 64 64 20 stencil order = 5 estimated absolute RMS force accuracy = 0.0036368396 estimated relative force accuracy = 1.0952234e-05 using double precision KISS FFT 3d grid and FFT values/proc = 9315 2560 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 = 11.5 ghost atom cutoff = 11.5 binsize = 5.75, bins = 14 14 3 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) = 12.79 | 12.85 | 13.19 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 6407.2555 26076.304 117728.38 92859.489 1.3074058 -92418.998 -120045.5 -140720.64 1431.6449 10064.526 5965.4228 99768.026 79.14968 76.7349 15.28918 1.5707963 1.5707963 1.5707963 4.5474735e-12 -1.7280399e-11 3.9790393e-12 29 1461.5835 2671.3387 19059.038 92859.489 1.3074058 -16645.276 -19396.56 -21135.277 665.45104 358.31792 419.5681 -128419.39 79.14968 76.7349 15.28918 1.5707963 1.5707963 1.5707963 -2.2737368e-13 -1.3500312e-12 4.1211479e-13 Loop time of 0.793558 on 32 procs for 29 steps with 9101 atoms 99.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 99768.0255336155 -128385.811166518 -128419.392212883 Force two-norm initial, final = 26076.304 2671.3387 Force max component initial, final = 6407.2555 1461.5835 Final line search alpha, max atom move = 9.2478777e-07 0.0013516546 Iterations, force evaluations = 29 171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34613 | 0.39538 | 0.4508 | 3.7 | 49.82 Bond | 0.0021993 | 0.0025629 | 0.0028677 | 0.3 | 0.32 Kspace | 0.26131 | 0.31761 | 0.36667 | 4.1 | 40.02 Neigh | 0.040553 | 0.040824 | 0.041038 | 0.1 | 5.14 Comm | 0.026145 | 0.028756 | 0.030131 | 0.6 | 3.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008426 | | | 1.06 Nlocal: 284.406 ave 309 max 249 min Histogram: 1 0 2 1 5 5 8 6 3 1 Nghost: 4918.41 ave 5040 max 4743 min Histogram: 1 1 2 2 5 7 2 5 4 3 Neighs: 88731.5 ave 100947 max 75523 min Histogram: 1 2 0 6 5 5 8 1 3 1 Total # of neighbors = 2839409 Ave neighs/atom = 311.98868 Ave special neighs/atom = 1.8929788 Neighbor list builds = 13 Dangerous builds = 3 undump sci log 2.3_Velocities.out