#------------------------------------------------------------------------------- # 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 = 0.0616 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.32489129 grid = 72 72 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0034280733 estimated relative force accuracy = 1.0323541e-05 using double precision KISS FFT 3d grid and FFT values/proc = 19375 10368 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 8 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) = 14.62 | 14.77 | 15.06 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 14428.8 138691.68 451228.17 278556.86 1.3074059 -444353.31 -468085.98 -441245.21 2600.9775 -7581.0404 2429.2307 752880.26 79.14968 76.7349 45.863983 1.5707963 1.5707963 1.5707963 5.8207661e-11 -4.5474735e-11 6.184564e-11 53 7231.967 13402.202 11621.226 278556.86 1.3074059 -10702.829 -11952.902 -12207.946 -525.20212 -588.98972 218.66247 -413419.83 79.14968 76.7349 45.863983 1.5707963 1.5707963 1.5707963 -6.8212103e-13 3.7658765e-12 -8.5833562e-12 Loop time of 4.85946 on 32 procs for 53 steps with 27300 atoms 99.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 752880.263165632 -413026.756552877 -413419.834740199 Force two-norm initial, final = 138691.68 13402.202 Force max component initial, final = 14428.8 7231.967 Final line search alpha, max atom move = 3.3086643e-05 0.23928151 Iterations, force evaluations = 53 318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8485 | 2.1697 | 2.377 | 8.2 | 44.65 Bond | 0.013339 | 0.014407 | 0.016149 | 0.5 | 0.30 Kspace | 1.7394 | 1.9435 | 2.2662 | 8.6 | 39.99 Neigh | 0.43306 | 0.43443 | 0.43518 | 0.1 | 8.94 Comm | 0.2497 | 0.25483 | 0.26022 | 0.5 | 5.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0426 | | | 0.88 Nlocal: 853.125 ave 910 max 772 min Histogram: 1 2 0 1 3 8 8 6 2 1 Nghost: 7259.97 ave 7400 max 7168 min Histogram: 3 5 4 6 3 5 3 2 0 1 Neighs: 266329 ave 296526 max 222614 min Histogram: 1 1 0 4 4 4 7 8 2 1 Total # of neighbors = 8522534 Ave neighs/atom = 312.18073 Ave special neighs/atom = 1.892967 Neighbor list builds = 51 Dangerous builds = 15 undump sci log 2.3_Velocities.out