#------------------------------------------------------------------------------- # 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) = 0.25609786 grid = 30 36 36 stencil order = 5 estimated absolute RMS force accuracy = 0.0033114692 estimated relative force accuracy = 9.972391e-06 using double precision KISS FFT 3d grid and FFT values/proc = 5632 2160 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 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) = 13.1 | 13.17 | 13.39 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 6528.5277 28162.53 124149.23 92859.485 1.3074059 -131668.17 -129812.56 -110966.95 -6678.4605 -3126.4906 -6985.2278 98193.546 39.00424 48.916 48.670243 1.5707963 1.5707963 1.5707963 -9.3223207e-12 -3.1832315e-12 3.8653525e-12 52 2583.856 4403.1285 5393.7912 92859.485 1.3074059 -6385.9992 -5431.0051 -4364.3692 277.13325 -638.16345 -497.99377 -149574.15 39.00424 48.916 48.670243 1.5707963 1.5707963 1.5707963 -4.9595883e-12 1.7692514e-12 -1.9895197e-13 Loop time of 1.8068 on 32 procs for 52 steps with 9101 atoms 99.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 98193.5458715351 -149168.919861811 -149574.149331672 Force two-norm initial, final = 28162.53 4403.1285 Force max component initial, final = 6528.5277 2583.856 Final line search alpha, max atom move = 8.0110287e-05 0.20699345 Iterations, force evaluations = 52 244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94688 | 1.0772 | 1.2534 | 8.6 | 59.62 Bond | 0.0033529 | 0.0037473 | 0.0042654 | 0.4 | 0.21 Kspace | 0.27918 | 0.45562 | 0.58561 | 13.1 | 25.22 Neigh | 0.11375 | 0.11419 | 0.11456 | 0.1 | 6.32 Comm | 0.13967 | 0.14109 | 0.14262 | 0.2 | 7.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01492 | | | 0.83 Nlocal: 284.406 ave 309 max 262 min Histogram: 3 2 4 2 6 5 3 3 2 2 Nghost: 7231.78 ave 7329 max 7137 min Histogram: 5 2 2 3 4 2 5 2 4 3 Neighs: 160100 ave 187486 max 140841 min Histogram: 7 3 3 5 2 0 5 4 1 2 Total # of neighbors = 5123207 Ave neighs/atom = 562.92792 Ave special neighs/atom = 1.8929788 Neighbor list builds = 22 Dangerous builds = 4 undump sci log 2.3_Velocities.out