#------------------------------------------------------------------------------- # 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 3000 2.2.xyz id mol type q xs ys zs thermo 100 minimize 0.0 1.0 3000 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) = 0.25609009 grid = 27 36 40 stencil order = 5 estimated absolute RMS force accuracy = 0.0033133739 estimated relative force accuracy = 9.9781272e-06 using double precision KISS FFT 3d grid and FFT values/proc = 8500 2916 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 = 5 7 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) = 14.3 | 14.4 | 14.56 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 7809.2607 40644.854 175498.52 92859.486 1.3074059 -168043.04 -179701.05 -178751.46 -8017.9599 57.61889 -6646.5727 118401.83 33.78995 48.916 56.180783 1.5707963 1.5707963 1.5707963 2.6375346e-11 2.8194336e-11 1.6825652e-11 36 3822.9953 7222.0378 14569.974 92859.486 1.3074059 -14873.865 -13844.395 -14991.661 1041.1376 349.48213 250.27446 -136216.93 33.78995 48.916 56.180783 1.5707963 1.5707963 1.5707963 3.6806114e-12 -6.7359451e-12 -4.7180038e-12 Loop time of 1.88451 on 16 procs for 36 steps with 9101 atoms 98.5% CPU use with 16 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 118401.826088822 -135571.456839056 -136216.932100139 Force two-norm initial, final = 40644.854 7222.0378 Force max component initial, final = 7809.2607 3822.9953 Final line search alpha, max atom move = 1.0215368e-05 0.039053305 Iterations, force evaluations = 36 161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0658 | 1.192 | 1.3543 | 8.1 | 63.25 Bond | 0.0037692 | 0.0044989 | 0.005565 | 0.8 | 0.24 Kspace | 0.23388 | 0.4005 | 0.53038 | 14.5 | 21.25 Neigh | 0.21042 | 0.21071 | 0.21099 | 0.0 | 11.18 Comm | 0.057987 | 0.061554 | 0.064949 | 1.1 | 3.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01525 | | | 0.81 Nlocal: 568.812 ave 607 max 539 min Histogram: 3 3 0 2 1 2 1 1 2 1 Nghost: 9149 ave 9265 max 9001 min Histogram: 1 0 1 3 2 1 3 2 1 2 Neighs: 320241 ave 346380 max 299693 min Histogram: 3 4 0 0 2 3 0 0 1 3 Total # of neighbors = 5123862 Ave neighs/atom = 562.99989 Ave special neighs/atom = 1.8929788 Neighbor list builds = 24 Dangerous builds = 5 undump sci log 2.3_Velocities.out