#------------------------------------------------------------------------------- # 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 = 0.0151 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.2557377 grid = 27 27 54 stencil order = 5 estimated absolute RMS force accuracy = 0.0032430487 estimated relative force accuracy = 9.7663448e-06 using double precision KISS FFT 3d grid and FFT values/proc = 8000 2916 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 5 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) = 13.83 | 14.24 | 14.43 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 15184.263 37941.89 124033.07 93962.523 1.2789064 -122313.79 -154786.81 -94998.607 6303.8375 7474.2514 4942.7242 118195.83 32.7352 32.7352 87.684872 1.5707963 1.5707963 1.5707963 1.4438228e-11 -1.2732926e-11 -1.1709744e-11 47 4960.8116 10759.076 11927.822 93962.523 1.2789064 -12359.13 -12963.576 -10460.761 -1630.7158 294.79784 -876.81816 -125990.73 32.7352 32.7352 87.684872 1.5707963 1.5707963 1.5707963 -1.4196644e-11 -1.0686563e-11 1.4395596e-11 Loop time of 2.77889 on 16 procs for 47 steps with 9188 atoms 99.1% CPU use with 16 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 118195.825958291 -125494.373930436 -125990.726502683 Force two-norm initial, final = 37941.89 10759.076 Force max component initial, final = 15184.263 4960.8116 Final line search alpha, max atom move = 7.8836362e-07 0.0039109234 Iterations, force evaluations = 47 242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6843 | 1.8504 | 2.0536 | 8.7 | 66.59 Bond | 0.0059295 | 0.0066142 | 0.0073805 | 0.5 | 0.24 Kspace | 0.39578 | 0.59596 | 0.76377 | 15.3 | 21.45 Neigh | 0.22008 | 0.22027 | 0.22051 | 0.0 | 7.93 Comm | 0.086947 | 0.089641 | 0.092634 | 0.7 | 3.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01603 | | | 0.58 Nlocal: 574.25 ave 611 max 536 min Histogram: 2 0 4 1 1 1 1 3 1 2 Nghost: 9031.25 ave 9231 max 8906 min Histogram: 2 2 3 1 3 2 1 0 1 1 Neighs: 322781 ave 355181 max 291644 min Histogram: 1 3 0 3 1 1 3 1 2 1 Total # of neighbors = 5164494 Ave neighs/atom = 562.09121 Ave special neighs/atom = 1.9037875 Neighbor list builds = 25 Dangerous builds = 9 undump sci log 2.3_Velocities.out