#------------------------------------------------------------------------------- # 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) = 12.78 | 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 11970.573 68648.776 393568.02 92859.489 1.3074058 -370215.62 -383317.28 -427171.15 6223.3996 49956.456 -15001.949 222956.85 79.14968 76.7349 15.28918 1.5707963 1.5707963 1.5707963 -9.094947e-13 -8.6401997e-12 -2.6147973e-11 44 1427.6331 2513.4505 8383.7292 92859.489 1.3074058 -7645.9136 -8488.4503 -9016.8238 490.13382 444.05707 587.79551 -139300.48 79.14968 76.7349 15.28918 1.5707963 1.5707963 1.5707963 -2.0499158e-12 3.3573144e-13 -5.3645977e-13 Loop time of 0.897719 on 32 procs for 44 steps with 9101 atoms 99.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 222956.846082904 -139194.881791226 -139300.480563652 Force two-norm initial, final = 68648.776 2513.4505 Force max component initial, final = 11970.573 1427.6331 Final line search alpha, max atom move = 1.3967461e-05 0.019940409 Iterations, force evaluations = 44 187 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37077 | 0.43281 | 0.48494 | 3.6 | 48.21 Bond | 0.0024969 | 0.0028143 | 0.0031613 | 0.3 | 0.31 Kspace | 0.28964 | 0.34206 | 0.40402 | 4.1 | 38.10 Neigh | 0.073602 | 0.074363 | 0.074756 | 0.1 | 8.28 Comm | 0.034115 | 0.03627 | 0.037921 | 0.5 | 4.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009395 | | | 1.05 Nlocal: 284.406 ave 303 max 248 min Histogram: 1 0 1 1 2 5 8 4 7 3 Nghost: 4927.91 ave 5064 max 4778 min Histogram: 1 2 3 4 6 4 5 4 1 2 Neighs: 88749.1 ave 99532 max 75353 min Histogram: 1 2 0 2 6 8 5 5 2 1 Total # of neighbors = 2839972 Ave neighs/atom = 312.05054 Ave special neighs/atom = 1.8929788 Neighbor list builds = 24 Dangerous builds = 11 undump sci log 2.3_Velocities.out