#------------------------------------------------------------------------------- # 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 = 0.0171 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25584802 grid = 30 30 30 stencil order = 5 estimated absolute RMS force accuracy = 0.0034810988 estimated relative force accuracy = 1.0483226e-05 using double precision KISS FFT 3d grid and FFT values/proc = 4312 960 generated 0 of 28 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 6 6 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) = 12.91 | 13.01 | 13.12 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 4322.4042 25160.558 165304.34 65360.011 1.3291045 -181632.66 -170401.63 -143878.74 13591.418 -4979.9964 9506.7293 76900.805 40.281352 40.281352 40.281352 1.5707963 1.5707963 1.5707963 1.8189894e-12 1.6370905e-11 0 57 6182.8747 9601.1229 6093.0481 65360.011 1.3291045 -5311.1516 -6821.5452 -6146.4476 438.22188 -648.92557 66.252682 -116339.75 40.281352 40.281352 40.281352 1.5707963 1.5707963 1.5707963 -1.0032863e-11 4.6611603e-12 -2.6716407e-12 Loop time of 1.99388 on 32 procs for 57 steps with 6387 atoms 98.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 76900.8052303978 -115798.15516509 -116339.751429851 Force two-norm initial, final = 25160.558 9601.1229 Force max component initial, final = 4322.4042 6182.8747 Final line search alpha, max atom move = 5.6565249e-05 0.34973585 Iterations, force evaluations = 57 259 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71435 | 0.82855 | 1.0125 | 8.4 | 41.55 Bond | 0.0025024 | 0.0030976 | 0.0042483 | 0.9 | 0.16 Kspace | 0.68665 | 0.87234 | 0.98845 | 8.3 | 43.75 Neigh | 0.14364 | 0.14519 | 0.14641 | 0.2 | 7.28 Comm | 0.12374 | 0.12663 | 0.13186 | 0.7 | 6.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01807 | | | 0.91 Nlocal: 199.594 ave 224 max 179 min Histogram: 3 4 2 6 3 5 2 2 3 2 Nghost: 6608.03 ave 6657 max 6549 min Histogram: 3 2 0 3 4 2 7 6 3 2 Neighs: 112028 ave 125911 max 97098 min Histogram: 2 2 4 3 3 6 2 4 2 4 Total # of neighbors = 3584912 Ave neighs/atom = 561.28261 Ave special neighs/atom = 1.8738062 Neighbor list builds = 26 Dangerous builds = 8 undump sci log 2.3_Velocities.out