#------------------------------------------------------------------------------- # 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 | 14.78 | 15.24 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 17049.447 141589.81 502375.06 278556.86 1.3074059 -497865.7 -496551.17 -512708.31 19441.933 1101.6474 -9062.9194 821639.95 79.14968 76.7349 45.863983 1.5707963 1.5707963 1.5707963 1.2187229e-10 -7.2304829e-11 -7.4578566e-11 48 11231.118 20873.555 14184.64 278556.86 1.3074059 -13617.919 -14046.621 -14889.38 -47.264118 -306.42755 676.33278 -402079.32 79.14968 76.7349 45.863983 1.5707963 1.5707963 1.5707963 6.7643668e-12 -1.1198154e-11 -2.7569058e-12 Loop time of 4.07403 on 32 procs for 48 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 = 821639.94841863 -401745.109124994 -402079.319133686 Force two-norm initial, final = 141589.81 20873.555 Force max component initial, final = 17049.447 11231.118 Final line search alpha, max atom move = 6.4710069e-07 0.0072676641 Iterations, force evaluations = 48 260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4988 | 1.7745 | 1.9808 | 7.5 | 43.56 Bond | 0.010851 | 0.012262 | 0.014333 | 0.8 | 0.30 Kspace | 1.4309 | 1.6352 | 1.9137 | 7.8 | 40.14 Neigh | 0.40396 | 0.40468 | 0.40539 | 0.1 | 9.93 Comm | 0.20565 | 0.21111 | 0.21607 | 0.6 | 5.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03628 | | | 0.89 Nlocal: 853.125 ave 912 max 792 min Histogram: 2 0 1 8 5 6 4 2 2 2 Nghost: 7261.62 ave 7430 max 7138 min Histogram: 1 5 6 4 4 5 1 5 0 1 Neighs: 266332 ave 301666 max 227501 min Histogram: 1 0 2 6 5 6 7 4 0 1 Total # of neighbors = 8522624 Ave neighs/atom = 312.18403 Ave special neighs/atom = 1.892967 Neighbor list builds = 47 Dangerous builds = 20 undump sci log 2.3_Velocities.out