#------------------------------------------------------------------------------- # 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 = 0.0144 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25643696 grid = 27 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0033099351 estimated relative force accuracy = 9.9677713e-06 using double precision KISS FFT 3d grid and FFT values/proc = 5600 1568 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 = 5 5 14 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) = 12.47 | 12.99 | 13.56 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 1842.3371 6926.5064 -49471.975 102122.84 1.4409303 48407.738 47331.359 52676.827 -961.04354 -222.21201 -1772.1872 -214328.21 32.7352 32.7352 95.3 1.5707963 1.5707963 1.5707963 -4.0927262e-12 -2.7569058e-12 -2.2168933e-12 57 4805.0446 7240.1388 -7185.2078 102122.84 1.4409303 7574.088 7596.5448 6384.9905 -278.50523 -166.43601 -100.20839 -235985.16 32.7352 32.7352 95.3 1.5707963 1.5707963 1.5707963 4.6860293e-12 -8.6686214e-13 -2.7569058e-12 Loop time of 1.04043 on 32 procs for 57 steps with 7651 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 = -214328.211256392 -235669.320526891 -235985.155220925 Force two-norm initial, final = 6926.5064 7240.1388 Force max component initial, final = 1842.3371 4805.0446 Final line search alpha, max atom move = 7.1297973e-05 0.34258994 Iterations, force evaluations = 57 165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14504 | 0.50712 | 0.74217 | 31.1 | 48.74 Bond | 0.00013009 | 0.0017399 | 0.0029929 | 2.4 | 0.17 Kspace | 0.20276 | 0.44037 | 0.80531 | 33.8 | 42.33 Neigh | 0.019402 | 0.019621 | 0.0199 | 0.1 | 1.89 Comm | 0.050235 | 0.059471 | 0.065542 | 2.0 | 5.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0121 | | | 1.16 Nlocal: 239.094 ave 322 max 122 min Histogram: 4 4 0 0 4 2 2 1 9 6 Nghost: 5614.09 ave 7125 max 3883 min Histogram: 8 0 0 6 2 0 2 6 0 8 Neighs: 111534 ave 168515 max 27063 min Histogram: 8 0 0 1 3 3 1 0 4 12 Total # of neighbors = 3569094 Ave neighs/atom = 466.48726 Ave special neighs/atom = 1.5765259 Neighbor list builds = 4 Dangerous builds = 0 undump sci log 2.3_Velocities.out