#------------------------------------------------------------------------------- # 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 = 0.0144 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25683534 grid = 24 24 54 stencil order = 5 estimated absolute RMS force accuracy = 0.003135149 estimated relative force accuracy = 9.4414082e-06 using double precision KISS FFT 3d grid and FFT values/proc = 4693 1152 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 4 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) = 12.57 | 12.95 | 13.17 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 4069.9886 22050.285 127959.89 65046.255 1.3074059 -145091.49 -152700.84 -86087.336 2277.8243 -13402.218 3346.6187 84411.188 29.25318 24.458 90.913478 1.5707963 1.5707963 1.5707963 2.9558578e-12 -1.2050805e-11 -3.1832315e-12 36 4065.2532 6842.6588 10050.759 65046.255 1.3074059 -8693.0649 -12075.141 -9384.0702 796.01581 -1207.8874 -228.97182 -98240.431 29.25318 24.458 90.913478 1.5707963 1.5707963 1.5707963 -1.7905677e-12 -3.9790393e-13 -4.9453774e-12 Loop time of 1.32057 on 32 procs for 36 steps with 6371 atoms 98.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 84411.1883242437 -98001.5898046152 -98240.4308339087 Force two-norm initial, final = 22050.285 6842.6588 Force max component initial, final = 4069.9886 4065.2532 Final line search alpha, max atom move = 6.6248496e-06 0.026931691 Iterations, force evaluations = 36 229 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56633 | 0.70609 | 0.87364 | 8.8 | 53.47 Bond | 0.001967 | 0.0025171 | 0.0029559 | 0.5 | 0.19 Kspace | 0.21948 | 0.38796 | 0.52833 | 11.9 | 29.38 Neigh | 0.10155 | 0.10201 | 0.10261 | 0.1 | 7.72 Comm | 0.1066 | 0.10915 | 0.11079 | 0.4 | 8.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01285 | | | 0.97 Nlocal: 199.094 ave 230 max 158 min Histogram: 1 0 1 3 5 5 9 5 2 1 Nghost: 6437.22 ave 6710 max 6207 min Histogram: 2 6 2 5 3 4 0 7 1 2 Neighs: 111978 ave 139038 max 89129 min Histogram: 3 3 3 3 6 5 4 1 3 1 Total # of neighbors = 3583299 Ave neighs/atom = 562.43902 Ave special neighs/atom = 1.8932664 Neighbor list builds = 27 Dangerous builds = 9 undump sci log 2.3_Velocities.out