#------------------------------------------------------------------------------- # 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 = 0.0206 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.2567886 grid = 30 30 45 stencil order = 5 estimated absolute RMS force accuracy = 0.0031460223 estimated relative force accuracy = 9.4741527e-06 using double precision KISS FFT 3d grid and FFT values/proc = 5544 1800 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 9 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) = 13.1 | 13.18 | 13.38 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 7252.7179 32459.325 141774 92859.486 1.3074058 -135725.35 -135878.84 -153717.8 -4405.0177 5655.478 -8288.5234 104419.88 38.8222 38.2464 62.539668 1.5707963 1.5707963 1.5707963 1.2732926e-11 2.5920599e-11 -2.444267e-11 9 46043249 1.0652011e+08 -3.129395e+08 92859.486 1.3074058 4.8371899e+08 1.9900522e+08 2.5609431e+08 -1.7214253e+08 2.9318285e+08 -3.2680036e+08 3.0665113e+08 38.8222 38.2464 62.539668 1.5707963 1.5707963 1.5707963 0 -1.8626451e-08 -1.1175871e-08 WARNING: Bond/angle/dihedral extent > half of periodic box length (../domain.cpp:935) Loop time of 0.530821 on 32 procs for 9 steps with 9101 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 = 104419.880756352 -51434.8345041129 306651127.281722 Force two-norm initial, final = 32459.325 1.0652011e+08 Force max component initial, final = 7252.7179 46043249 Final line search alpha, max atom move = 0.00051713748 23810.69 Iterations, force evaluations = 9 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27424 | 0.31721 | 0.35347 | 3.4 | 59.76 Bond | 0.0010226 | 0.0011694 | 0.0013098 | 0.2 | 0.22 Kspace | 0.09005 | 0.12647 | 0.16911 | 5.3 | 23.82 Neigh | 0.038896 | 0.039157 | 0.039319 | 0.1 | 7.38 Comm | 0.04076 | 0.04173 | 0.042332 | 0.2 | 7.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005092 | | | 0.96 Nlocal: 284.406 ave 316 max 262 min Histogram: 3 4 2 6 5 6 1 4 0 1 Nghost: 7347.88 ave 7421 max 7302 min Histogram: 5 4 5 3 6 1 2 3 2 1 Neighs: 160130 ave 178892 max 141124 min Histogram: 2 2 3 3 4 7 5 3 2 1 Total # of neighbors = 5124171 Ave neighs/atom = 563.03384 Ave special neighs/atom = 1.8929788 Neighbor list builds = 8 Dangerous builds = 1 undump sci log 2.3_Velocities.out