#------------------------------------------------------------------------------- # 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 | 13.35 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 11224.137 36463.832 148561.1 92859.486 1.3074058 -147442.78 -143638.15 -154602.36 -8188.5907 -15874.671 -5928.5012 101262.22 38.8222 38.2464 62.539668 1.5707963 1.5707963 1.5707963 3.6379788e-12 -2.3192115e-11 -1.546141e-11 40 2963.1332 5585.5357 11803.008 92859.486 1.3074058 -12139.155 -11065.915 -12203.954 58.79331 -262.40161 667.79067 -142886.17 38.8222 38.2464 62.539668 1.5707963 1.5707963 1.5707963 -3.1832315e-12 5.1159077e-13 -4.5474735e-13 Loop time of 1.76819 on 32 procs for 40 steps with 9101 atoms 99.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 101262.216072011 -142713.755296789 -142886.173487267 Force two-norm initial, final = 36463.832 5585.5357 Force max component initial, final = 11224.137 2963.1332 Final line search alpha, max atom move = 3.3099509e-06 0.0098078256 Iterations, force evaluations = 40 253 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92334 | 1.1008 | 1.2214 | 6.8 | 62.26 Bond | 0.0035102 | 0.0039699 | 0.0044708 | 0.4 | 0.22 Kspace | 0.31268 | 0.43166 | 0.6089 | 10.8 | 24.41 Neigh | 0.082893 | 0.083155 | 0.083571 | 0.1 | 4.70 Comm | 0.12994 | 0.13499 | 0.13753 | 0.5 | 7.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01359 | | | 0.77 Nlocal: 284.406 ave 310 max 245 min Histogram: 2 0 0 1 5 10 4 1 7 2 Nghost: 7312.78 ave 7406 max 7236 min Histogram: 4 3 5 3 1 3 6 4 2 1 Neighs: 160081 ave 179532 max 134317 min Histogram: 1 1 0 4 7 6 3 3 4 3 Total # of neighbors = 5122596 Ave neighs/atom = 562.86078 Ave special neighs/atom = 1.8929788 Neighbor list builds = 17 Dangerous builds = 3 undump sci log 2.3_Velocities.out