#------------------------------------------------------------------------------- # 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) = 0.20470278 grid = 27 27 27 stencil order = 5 estimated absolute RMS force accuracy = 0.0030085707 estimated relative force accuracy = 9.0602213e-06 using double precision KISS FFT 3d grid and FFT values/proc = 3380 756 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 = 17 ghost atom cutoff = 17 binsize = 8.5, 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) = 13.5 | 13.7 | 14.08 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 12654.058 76509.404 439644.21 92859.489 1.3074058 -430207.88 -488284.06 -400440.69 -4748.1793 -4115.8841 -29161.266 230511.89 45.28372 45.28372 45.28372 1.5707963 1.5707963 1.5707963 -5.2750693e-11 -5.8662408e-11 -2.3646862e-11 29 4618.4703 8952.5242 10020.18 92859.489 1.3074058 -7563.9231 -10113.446 -12383.171 -29.872809 310.4996 -1708.8159 -134457.63 45.28372 45.28372 45.28372 1.5707963 1.5707963 1.5707963 7.1196382e-12 -1.2079227e-12 -9.1375796e-12 Loop time of 1.73783 on 32 procs for 29 steps with 9101 atoms 98.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 230511.893213529 -134679.864876331 -134457.625543594 Force two-norm initial, final = 76509.404 8952.5242 Force max component initial, final = 12654.058 4618.4703 Final line search alpha, max atom move = 4.1646671e-05 0.19234391 Iterations, force evaluations = 29 143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95723 | 1.1754 | 1.3295 | 7.9 | 67.64 Bond | 0.0020146 | 0.0023301 | 0.0026376 | 0.3 | 0.13 Kspace | 0.12041 | 0.27539 | 0.49257 | 16.4 | 15.85 Neigh | 0.16824 | 0.16841 | 0.16876 | 0.0 | 9.69 Comm | 0.10153 | 0.10281 | 0.10402 | 0.2 | 5.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0135 | | | 0.78 Nlocal: 284.406 ave 305 max 251 min Histogram: 1 1 0 2 5 5 5 4 6 3 Nghost: 11106.3 ave 11159 max 11070 min Histogram: 8 2 5 1 2 4 3 4 1 2 Neighs: 286779 ave 319087 max 232622 min Histogram: 1 0 1 2 7 4 4 3 6 4 Total # of neighbors = 9176924 Ave neighs/atom = 1008.3424 Ave special neighs/atom = 1.8929788 Neighbor list builds = 22 Dangerous builds = 10 undump sci log 2.3_Velocities.out