#------------------------------------------------------------------------------- # 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 fix 2_2_fixed fixed setforce 0.0 0.0 0.0 minimize 0.0 1.0 1000 10000 PPPM initialization ... WARNING: System is not charge neutral, net charge = 0.0406 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.26033976 grid = 30 40 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0027780168 estimated relative force accuracy = 8.3659151e-06 using double precision KISS FFT 3d grid and FFT values/proc = 13068 4800 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 = 5 7 12 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) = 15.12 | 15.41 | 16.1 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 6880.082 34780.64 458786.03 138675.73 1.4225848 -441723.05 -468856.16 -465778.89 -3892.9553 6271.3451 1930.0437 112753.21 33.78995 48.916 83.9 1.5707963 1.5707963 1.5707963 0.018284608 -1.3675351 -1.7500971 39 2149.7386 3938.0239 354230.7 138675.73 1.4225848 -337153.7 -357132.29 -368406.13 -6746.7746 2499.0153 1483.2049 -142005.9 33.78995 48.916 83.9 1.5707963 1.5707963 1.5707963 -5.4211391 -31.751649 -117.33686 Loop time of 4.3932 on 16 procs for 39 steps with 13901 atoms 98.6% CPU use with 16 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 112753.206125391 -141891.135271377 -142005.90472064 Force two-norm initial, final = 34780.64 3938.0239 Force max component initial, final = 6880.082 2149.7386 Final line search alpha, max atom move = 2.5773614e-06 0.0055406533 Iterations, force evaluations = 39 200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1862 | 2.6829 | 3.4519 | 26.6 | 61.07 Bond | 0.0083295 | 0.0096744 | 0.010986 | 1.0 | 0.22 Kspace | 0.55629 | 1.3285 | 1.8279 | 37.9 | 30.24 Neigh | 0.23936 | 0.23974 | 0.2401 | 0.0 | 5.46 Comm | 0.10327 | 0.10601 | 0.10958 | 0.6 | 2.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00059566 | 0.00077086 | 0.0010627 | 0.0 | 0.02 Other | | 0.02559 | | | 0.58 Nlocal: 868.812 ave 1013 max 756 min Histogram: 2 2 3 3 2 0 0 0 0 4 Nghost: 10710.4 ave 11050 max 10366 min Histogram: 2 2 0 0 5 3 0 0 0 4 Neighs: 503154 ave 647650 max 410837 min Histogram: 3 4 3 1 1 0 0 0 0 4 Total # of neighbors = 8050465 Ave neighs/atom = 579.12848 Ave special neighs/atom = 1.8838932 Neighbor list builds = 14 Dangerous builds = 4 undump sci unfix 2_2_fixed log 2.3_Velocities.out