#------------------------------------------------------------------------------- # 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) = 14.61 | 14.8 | 15.25 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 12991.204 136411.34 520293.32 278556.86 1.3074059 -531936.51 -504767.35 -524176.11 -11744.352 1261.2216 -18681.434 866717.78 79.14968 76.7349 45.863983 1.5707963 1.5707963 1.5707963 1.0913936e-11 4.9112714e-11 1.0231815e-11 45 462398.96 666110.33 15259.888 278556.86 1.3074059 -15905.708 -15553.857 -14320.098 -138.96088 649.39217 -673.98267 -404815.63 79.14968 76.7349 45.863983 1.5707963 1.5707963 1.5707963 -1.6441959e-10 -2.9274361e-12 6.6616224e-10 Loop time of 7.0733 on 32 procs for 45 steps with 27300 atoms 99.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 866717.782904305 -397189.621573135 -404815.633861756 Force two-norm initial, final = 136411.34 666110.33 Force max component initial, final = 12991.204 462398.96 Final line search alpha, max atom move = 6.9273558e-06 3.2032022 Iterations, force evaluations = 45 443 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7194 | 3.0218 | 3.3465 | 10.1 | 42.72 Bond | 0.017861 | 0.0201 | 0.021541 | 0.6 | 0.28 Kspace | 2.4614 | 2.7886 | 3.0904 | 10.5 | 39.42 Neigh | 0.80978 | 0.81211 | 0.81323 | 0.1 | 11.48 Comm | 0.3632 | 0.37125 | 0.37839 | 0.7 | 5.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05941 | | | 0.84 Nlocal: 853.125 ave 910 max 805 min Histogram: 2 4 3 6 3 3 6 2 2 1 Nghost: 7268.88 ave 7438 max 7142 min Histogram: 4 3 5 1 9 3 1 1 2 3 Neighs: 266241 ave 297125 max 239129 min Histogram: 2 3 7 3 2 5 3 4 1 2 Total # of neighbors = 8519721 Ave neighs/atom = 312.07769 Ave special neighs/atom = 1.892967 Neighbor list builds = 94 Dangerous builds = 44 undump sci log 2.3_Velocities.out