#------------------------------------------------------------------------------- # 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 = 0.0616 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.32489129 grid = 72 72 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0034280733 estimated relative force accuracy = 1.0323541e-05 using double precision KISS FFT 3d grid and FFT values/proc = 19375 10368 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 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) = 14.62 | 14.77 | 15.06 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 6413.337 57245.147 154280.26 278556.86 1.3074059 -154314.37 -155513.88 -153012.53 -6841.9438 5089.3936 -5890.0168 367230.48 79.14968 76.7349 45.863983 1.5707963 1.5707963 1.5707963 2.228262e-11 7.5033313e-12 -8.1854523e-12 45 229175.42 530807.67 21893.486 278556.86 1.3074059 -21716.114 -21815.983 -22148.359 -3.550382 -870.65656 -1271.7158 -382947.92 79.14968 76.7349 45.863983 1.5707963 1.5707963 1.5707963 1.1060308e-10 1.2107648e-11 1.5411672e-10 Loop time of 3.8201 on 32 procs for 45 steps with 27300 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 = 367230.475611162 -376324.485136987 -382947.920798063 Force two-norm initial, final = 57245.147 530807.67 Force max component initial, final = 6413.337 229175.42 Final line search alpha, max atom move = 2.1343845e-05 4.8914846 Iterations, force evaluations = 45 251 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5463 | 1.7139 | 1.8771 | 7.2 | 44.87 Bond | 0.010074 | 0.01146 | 0.013092 | 0.7 | 0.30 Kspace | 1.3893 | 1.5508 | 1.716 | 7.6 | 40.60 Neigh | 0.30773 | 0.30885 | 0.30965 | 0.1 | 8.08 Comm | 0.19323 | 0.19936 | 0.20246 | 0.6 | 5.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03575 | | | 0.94 Nlocal: 853.125 ave 897 max 799 min Histogram: 1 2 3 4 4 5 3 4 1 5 Nghost: 7268.94 ave 7410 max 7162 min Histogram: 8 4 0 3 4 4 1 0 4 4 Neighs: 266282 ave 296797 max 239533 min Histogram: 3 2 6 4 3 4 3 3 2 2 Total # of neighbors = 8521029 Ave neighs/atom = 312.1256 Ave special neighs/atom = 1.892967 Neighbor list builds = 36 Dangerous builds = 9 undump sci log 2.3_Velocities.out