#------------------------------------------------------------------------------- # 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 = 0.0616 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.32104129 grid = 72 72 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0035806992 estimated relative force accuracy = 1.0783169e-05 using double precision KISS FFT 3d grid and FFT values/proc = 23125 10368 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 = 11.5 ghost atom cutoff = 11.5 binsize = 5.75, bins = 14 14 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) = 14.64 | 15.06 | 15.62 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 14687.089 150122.77 439475.58 400035.3 0.91038687 -444575.81 -432372.99 -441477.94 -3120.0593 1721.8701 14027.341 1032674.7 79.14968 76.7349 65.865231 1.5707963 1.5707963 1.5707963 -3.8198777e-11 -1.1732482e-10 -1.6279955e-10 ERROR on proc 0: Bond atoms 24126 24124 missing on proc 0 at step 7 (../ntopo_bond_all.cpp:61) Last command: minimize 0.0 1.0 1000 10000