#------------------------------------------------------------------------------- # 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 = 0.0012 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.33431626 grid = 15 30 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0018461256 estimated relative force accuracy = 5.5595525e-06 using double precision KISS FFT 3d grid and FFT values/proc = 16872 5400 generated 0 of 10 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 = 3 5 5 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/tri stencil: half/bin/3d/tri bin: standard Per MPI rank memory allocation (min/avg/max) = 13.31 | 13.31 | 13.31 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 0 245.47791 2028.17 -100021.46 6494.1457 0.70099706 110872.86 86567.666 102623.86 -2939.8554 117.86941 450.47235 -7347.595 9.89371 25.5783 26.1 1.5707963 1.5707963 1.7542479 -1.4210855e-13 1.2789769e-13 2.2737368e-13 100 2.5414885 14.824346 -2645.9814 6494.1457 0.70099706 6722.7831 1106.3936 108.76741 405.65593 43.205487 -1138.9571 -9518.0477 9.89371 25.5783 26.1 1.5707963 1.5707963 1.7542479 -2.6512126e-13 1.5099033e-13 -4.1788795e-13 200 0.27241742 1.5246296 -2405.8053 6494.1457 0.70099706 6601.1112 419.06808 197.23672 -1.1870325 -4.0783888 -1671.9608 -9527.2746 9.89371 25.5783 26.1 1.5707963 1.5707963 1.7542479 -2.5029978e-13 -2.6137426e-13 2.0317081e-13 205 0.16628524 0.99080458 -2401.2087 6494.1457 0.70099706 6601.933 415.59664 186.09632 -12.663972 0.99764144 -1671.3998 -9527.2792 9.89371 25.5783 26.1 1.5707963 1.5707963 1.7542479 2.5941749e-13 6.4434569e-14 -2.0060342e-13 Loop time of 0.926039 on 2 procs for 205 steps with 288 atoms 98.2% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -7347.59497945899 -9527.27844478046 -9527.27922172048 Force two-norm initial, final = 2028.17 0.99080458 Force max component initial, final = 245.47791 0.16628524 Final line search alpha, max atom move = 0.0014871332 0.00024728831 Iterations, force evaluations = 205 393 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22458 | 0.29958 | 0.37457 | 13.7 | 32.35 Bond | 0.0025648 | 0.003663 | 0.0047612 | 1.8 | 0.40 Kspace | 0.51902 | 0.59338 | 0.66774 | 9.7 | 64.08 Neigh | 0.0043692 | 0.0043721 | 0.004375 | 0.0 | 0.47 Comm | 0.019479 | 0.019637 | 0.019795 | 0.1 | 2.12 Output | 0.0001787 | 0.00018467 | 0.00019064 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005221 | | | 0.56 Nlocal: 144 ave 159 max 129 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 2310.5 ave 2460 max 2161 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 29869 ave 39656 max 20082 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 59738 Ave neighs/atom = 207.42361 Ave special neighs/atom = 2.3333333 Neighbor list builds = 4 Dangerous builds = 0 undump sci Total wall time: 0:00:00