#------------------------------------------------------------------------------- # 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 = 0.0206 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25521295 grid = 30 30 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0034782505 estimated relative force accuracy = 1.0474648e-05 using double precision KISS FFT 3d grid and FFT values/proc = 11132 3600 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 16 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) = 12.98 | 14.35 | 15.71 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 4941.1444 23402.268 79160.253 138883.57 1.4446493 -83972.851 -82721.401 -70786.508 -62.016258 4543.137 6821.9046 -6654.7365 35.89352 35.89352 107.8 1.5707963 1.5707963 1.5707963 -1.713351e-05 -7.7853769e-06 -0.0028842769 35 7443.041 14051.362 7956.8349 138883.57 1.4446493 -8931.7231 -8273.047 -6665.7345 -112.21886 316.24392 -413.84775 -242033.48 35.89352 35.89352 107.8 1.5707963 1.5707963 1.5707963 -0.025672012 0.0023046941 -4.136242 Loop time of 3.27509 on 16 procs for 35 steps with 10381 atoms 98.3% CPU use with 16 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -6654.7364951924 -241296.334807513 -242033.483601678 Force two-norm initial, final = 23402.268 14051.362 Force max component initial, final = 4941.1444 7443.041 Final line search alpha, max atom move = 5.5832955e-05 0.41556697 Iterations, force evaluations = 35 177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28524 | 1.5561 | 2.4757 | 61.7 | 47.51 Bond | 0.00021442 | 0.0053221 | 0.0083448 | 4.1 | 0.16 Kspace | 0.40384 | 1.329 | 2.6082 | 67.1 | 40.58 Neigh | 0.28298 | 0.28344 | 0.28382 | 0.0 | 8.65 Comm | 0.067124 | 0.079126 | 0.087225 | 2.5 | 2.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00035538 | 0.00052953 | 0.00088164 | 0.0 | 0.02 Other | | 0.02151 | | | 0.66 Nlocal: 648.812 ave 886 max 283 min Histogram: 4 0 0 0 0 0 3 4 1 4 Nghost: 8037.69 ave 10693 max 5606 min Histogram: 4 0 0 0 8 0 0 0 0 4 Neighs: 319151 ave 500235 max 53384 min Histogram: 4 0 0 0 0 1 2 4 1 4 Total # of neighbors = 5106411 Ave neighs/atom = 491.89972 Ave special neighs/atom = 1.6595704 Neighbor list builds = 22 Dangerous builds = 5 undump sci unfix 2_2_fixed log 2.3_Velocities.out