#------------------------------------------------------------------------------- # 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) = 0.25979226 grid = 36 36 36 stencil order = 5 estimated absolute RMS force accuracy = 0.0025175327 estimated relative force accuracy = 7.5814749e-06 using double precision KISS FFT 3d grid and FFT values/proc = 6400 2592 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 = 7 7 7 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) = 13.15 | 13.24 | 13.64 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 7062.0634 31050.803 132328.69 92859.489 1.3074058 -125493.14 -128828.14 -142664.78 4333.4044 9831.8684 -230.89783 96261.673 45.28372 45.28372 45.28372 1.5707963 1.5707963 1.5707963 1.8189894e-12 1.2050805e-11 -1.5916157e-11 34 13040.732 20154.096 8957.4778 92859.489 1.3074058 -7652.6141 -8717.5234 -10502.296 594.19834 432.66105 1270.683 -137322.83 45.28372 45.28372 45.28372 1.5707963 1.5707963 1.5707963 -1.0032863e-11 5.4853899e-12 -2.8421709e-14 Loop time of 1.41378 on 32 procs for 34 steps with 9101 atoms 98.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 96261.67339235 -136662.924397505 -137322.825747125 Force two-norm initial, final = 31050.803 20154.096 Force max component initial, final = 7062.0634 13040.732 Final line search alpha, max atom move = 6.0452607e-06 0.078834623 Iterations, force evaluations = 34 176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65452 | 0.77568 | 0.9689 | 7.3 | 54.87 Bond | 0.00236 | 0.0027426 | 0.0031518 | 0.3 | 0.19 Kspace | 0.22901 | 0.42219 | 0.54291 | 9.9 | 29.86 Neigh | 0.093066 | 0.093338 | 0.09378 | 0.1 | 6.60 Comm | 0.10648 | 0.10782 | 0.10932 | 0.2 | 7.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01202 | | | 0.85 Nlocal: 284.406 ave 320 max 263 min Histogram: 3 1 6 8 6 6 1 0 0 1 Nghost: 7402.16 ave 7501 max 7320 min Histogram: 3 2 6 1 4 8 3 3 0 2 Neighs: 160179 ave 201654 max 133479 min Histogram: 2 3 8 5 3 6 4 0 0 1 Total # of neighbors = 5125722 Ave neighs/atom = 563.20426 Ave special neighs/atom = 1.8929788 Neighbor list builds = 18 Dangerous builds = 7 undump sci log 2.3_Velocities.out