#------------------------------------------------------------------------------- # 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 = 0.0206 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25652083 grid = 30 30 45 stencil order = 5 estimated absolute RMS force accuracy = 0.0032092625 estimated relative force accuracy = 9.6645988e-06 using double precision KISS FFT 3d grid and FFT values/proc = 5544 1800 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) = 13.08 | 13.18 | 13.37 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 10347.118 40510.206 168923.44 92859.486 1.3074059 -134675.56 -182054 -190040.76 -19403.376 -23190.013 5062.5432 110932.3 36.8271 36.8271 68.468566 1.5707963 1.5707963 1.5707963 5.9117156e-12 -4.5474735e-12 5.9117156e-12 45 11410.625 19636.069 5555.0913 92859.486 1.3074059 -5338.2061 -6014.4158 -5312.652 -158.57028 926.70919 35.453946 -147795.44 36.8271 36.8271 68.468566 1.5707963 1.5707963 1.5707963 -3.9790393e-12 -2.8137492e-12 -5.570655e-12 Loop time of 2.77897 on 32 procs for 45 steps with 9101 atoms 98.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 110932.299142244 -147141.693215073 -147795.442671004 Force two-norm initial, final = 40510.206 19636.069 Force max component initial, final = 10347.118 11410.625 Final line search alpha, max atom move = 1.014952e-05 0.11581237 Iterations, force evaluations = 45 262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98089 | 1.1952 | 1.3393 | 6.9 | 43.01 Bond | 0.0035877 | 0.0044336 | 0.0061562 | 0.8 | 0.16 Kspace | 0.995 | 1.1434 | 1.3642 | 7.3 | 41.15 Neigh | 0.22787 | 0.2284 | 0.22884 | 0.0 | 8.22 Comm | 0.17581 | 0.18245 | 0.18813 | 1.0 | 6.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02509 | | | 0.90 Nlocal: 284.406 ave 311 max 245 min Histogram: 1 1 1 2 3 4 10 6 3 1 Nghost: 7342.34 ave 7423 max 7224 min Histogram: 2 3 2 3 1 1 4 6 6 4 Neighs: 160116 ave 183584 max 135596 min Histogram: 1 1 1 5 9 3 7 3 1 1 Total # of neighbors = 5123706 Ave neighs/atom = 562.98275 Ave special neighs/atom = 1.8929788 Neighbor list builds = 34 Dangerous builds = 15 undump sci log 2.3_Velocities.out