#------------------------------------------------------------------------------- # 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 Ewald 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) = 0.31948988 estimated absolute RMS force accuracy = 0.0038193567 estimated relative force accuracy = 1.1501879e-05 KSpace vectors: actual max1d max3d = 10160 24 58824 kxmax kymax kzmax = 24 23 6 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 3 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) = 55.91 | 55.98 | 56.31 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 11970.575 68648.768 393569.98 92859.489 1.3074058 -370218.85 -383320.1 -427171 6223.1809 49956.42 -15001.588 222956.15 79.14968 76.7349 15.28918 1.5707963 1.5707963 1.5707963 -1.4551915e-11 1.7735147e-11 -1.3415047e-11 35 5671.284 8360.064 10978.368 92859.489 1.3074058 -10238.476 -10622.455 -12074.173 500.21933 441.00508 705.5947 -137496.64 79.14968 76.7349 15.28918 1.5707963 1.5707963 1.5707963 6.8212103e-13 -1.3713475e-12 -1.104894e-12 Loop time of 7.16836 on 32 procs for 35 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 = 222956.149369943 -137281.604487569 -137496.639499547 Force two-norm initial, final = 68648.768 8360.064 Force max component initial, final = 11970.575 5671.284 Final line search alpha, max atom move = 9.5351033e-05 0.54076279 Iterations, force evaluations = 35 188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37258 | 0.43759 | 0.48891 | 3.7 | 6.10 Bond | 0.0029319 | 0.0045236 | 0.0068958 | 1.4 | 0.06 Kspace | 4.2016 | 4.5557 | 4.9255 | 7.6 | 63.55 Neigh | 0.063952 | 0.064714 | 0.065425 | 0.1 | 0.90 Comm | 1.2364 | 1.5421 | 2.0444 | 13.7 | 21.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5637 | | | 7.86 Nlocal: 284.406 ave 302 max 248 min Histogram: 1 0 1 1 2 5 6 6 6 4 Nghost: 4926.5 ave 5063 max 4780 min Histogram: 1 2 4 4 5 4 5 4 1 2 Neighs: 88752.8 ave 99309 max 75251 min Histogram: 1 2 0 3 4 7 7 5 2 1 Total # of neighbors = 2840089 Ave neighs/atom = 312.0634 Ave special neighs/atom = 1.8929788 Neighbor list builds = 21 Dangerous builds = 8 undump sci log 2.3_Velocities.out