#------------------------------------------------------------------------------- # 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 = 0.0171 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25049777 grid = 30 30 50 stencil order = 5 estimated absolute RMS force accuracy = 0.0035336797 estimated relative force accuracy = 1.0641571e-05 using double precision KISS FFT 3d grid and FFT values/proc = 6292 1800 generated 0 of 28 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 13 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) = 11.18 | 12.56 | 14.04 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 0 430.34182 4420.1016 -39163.811 138406.7 0.6276451 37953.326 38761.351 40776.755 151.45129 -629.07685 53.128344 -111869.13 40.281352 40.281352 85.3 1.5707963 1.5707963 1.5707963 1.8189894e-12 -4.2348347e-12 1.9895197e-12 18 302.17292 657.06861 -4626.1756 138406.7 0.6276451 4483.0178 4885.4619 4510.0472 128.19269 13.448493 -306.38461 -128772.89 40.281352 40.281352 85.3 1.5707963 1.5707963 1.5707963 -1.8758328e-12 1.4317436e-12 -1.563194e-13 Loop time of 0.661261 on 32 procs for 18 steps with 6387 atoms 98.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -111869.134284227 -128746.028323319 -128772.888429447 Force two-norm initial, final = 4420.1016 657.06861 Force max component initial, final = 430.34182 302.17292 Final line search alpha, max atom move = 3.2890648e-05 0.0099386632 Iterations, force evaluations = 18 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4493e-05 | 0.21033 | 0.5177 | 44.9 | 31.81 Bond | 5.9296e-05 | 0.0008496 | 0.0016707 | 0.0 | 0.13 Kspace | 0.10355 | 0.41403 | 0.63436 | 32.5 | 62.61 Neigh | 0.009312 | 0.0094811 | 0.0096852 | 0.1 | 1.43 Comm | 0.00048178 | 0.018793 | 0.023787 | 5.3 | 2.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007773 | | | 1.18 Nlocal: 199.594 ave 416 max 0 min Histogram: 12 0 0 0 4 4 0 0 0 12 Nghost: 3929.16 ave 7883 max 0 min Histogram: 4 0 8 0 6 2 0 8 0 4 Neighs: 92365.9 ave 233695 max 0 min Histogram: 12 4 0 2 2 0 0 1 7 4 Total # of neighbors = 2955708 Ave neighs/atom = 462.76938 Ave special neighs/atom = 1.8738062 Neighbor list builds = 1 Dangerous builds = 0 undump sci log 2.3_Velocities.out