#------------------------------------------------------------------------------- # 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) = 0.32734069 grid = 45 45 45 stencil order = 5 estimated absolute RMS force accuracy = 0.0029667961 estimated relative force accuracy = 8.9344182e-06 using double precision KISS FFT 3d grid and FFT values/proc = 9396 4050 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 = 8 8 8 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) = 12.88 | 13.04 | 13.47 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 4438.0491 26743.705 126863.33 92859.489 1.3074058 -116638.13 -123415.53 -140536.32 4874.549 1655.4172 4448.3379 89922.492 45.28372 45.28372 45.28372 1.5707963 1.5707963 1.5707963 -9.094947e-13 -1.3642421e-11 1.8189894e-12 54 1048.9709 2279.2777 5510.7126 92859.489 1.3074058 -6204.0239 -5561.5149 -4766.5989 -936.20042 -54.30257 265.05964 -151410.92 45.28372 45.28372 45.28372 1.5707963 1.5707963 1.5707963 -7.1054274e-14 1.4210855e-13 -2.3163693e-12 Loop time of 1.27824 on 32 procs for 54 steps with 9101 atoms 99.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 89922.491576351 -151284.546261387 -151410.9230634 Force two-norm initial, final = 26743.705 2279.2777 Force max component initial, final = 4438.0491 1048.9709 Final line search alpha, max atom move = 2.1506305e-05 0.022559489 Iterations, force evaluations = 54 236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46763 | 0.56105 | 0.62273 | 5.7 | 43.89 Bond | 0.0031922 | 0.0035706 | 0.0039776 | 0.3 | 0.28 Kspace | 0.48055 | 0.54226 | 0.63535 | 5.8 | 42.42 Neigh | 0.064954 | 0.065158 | 0.065351 | 0.0 | 5.10 Comm | 0.09259 | 0.093534 | 0.094213 | 0.1 | 7.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01267 | | | 0.99 Nlocal: 284.406 ave 311 max 254 min Histogram: 2 1 3 4 4 4 4 5 3 2 Nghost: 4975.31 ave 5044 max 4911 min Histogram: 4 1 2 8 3 4 2 3 3 2 Neighs: 88724.1 ave 99430 max 72316 min Histogram: 1 1 1 3 8 2 3 4 5 4 Total # of neighbors = 2839171 Ave neighs/atom = 311.96253 Ave special neighs/atom = 1.8929788 Neighbor list builds = 20 Dangerous builds = 7 undump sci log 2.3_Velocities.out