#------------------------------------------------------------------------------- # 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 ... using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25348658 grid = 24 24 40 stencil order = 5 estimated absolute RMS force accuracy = 0.0030125684 estimated relative force accuracy = 9.0722602e-06 using double precision KISS FFT 3d grid and FFT values/proc = 4332 1152 generated 0 of 1 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 10 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) = 9.84 | 10.22 | 10.28 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 0 948.93903 7684.2092 -23366.636 59830.193 1.0000033 22572.534 27655.652 19871.724 2118.0216 1536.0688 2846.5906 29474.014 30 30 66.477992 1.5707963 1.5707963 1.5707963 -2.2737368e-13 -2.3305802e-12 1.5916157e-12 100 101.74146 353.51186 -5306.3977 59830.193 1.0000033 4955.8075 5585.7667 5377.6189 246.51063 100.72579 -111.1131 -25048.567 30 30 66.477992 1.5707963 1.5707963 1.5707963 1.7408297e-12 1.1208812e-12 5.5067062e-13 200 40.715482 124.23982 -5023.957 59830.193 1.0000033 4843.9945 4862.6691 5365.2076 -64.953033 -80.068553 145.234 -27100.365 30 30 66.477992 1.5707963 1.5707963 1.5707963 -1.0231815e-12 7.4606987e-13 5.6843419e-13 300 19.183538 78.451324 -5287.7838 59830.193 1.0000033 5022.5026 5489.4 5351.4487 47.287444 -199.86305 -16.196056 -27652.758 30 30 66.477992 1.5707963 1.5707963 1.5707963 6.1284311e-14 -5.7598371e-13 1.6351365e-12 400 7.0335898 38.508561 -5540.8852 59830.193 1.0000033 5330.0972 5743.8169 5548.7415 114.22526 -254.32264 121.48367 -27897.06 30 30 66.477992 1.5707963 1.5707963 1.5707963 1.0835777e-12 8.4154905e-13 -2.4655833e-12 500 15.761717 41.68002 -5463.427 59830.193 1.0000033 5257.6581 5663.5269 5469.096 161.40483 -330.75432 94.818634 -28024.997 30 30 66.477992 1.5707963 1.5707963 1.5707963 -1.6564528e-13 -5.8619776e-13 -2.7366998e-12 600 6.7742572 26.518974 -5368.9305 59830.193 1.0000033 5138.2381 5453.554 5514.9993 92.97719 -310.487 141.38132 -28108.819 30 30 66.477992 1.5707963 1.5707963 1.5707963 -3.6002312e-12 2.0872193e-12 1.3069545e-12 700 5.230612 21.315355 -5352.8296 59830.193 1.0000033 5153.8906 5397.3108 5507.2875 178.74872 -209.52686 130.42072 -28166.712 30 30 66.477992 1.5707963 1.5707963 1.5707963 1.6431301e-13 -2.852385e-12 -2.5166536e-12 800 10.019084 26.373255 -5408.5111 59830.193 1.0000033 5149.0826 5544.1904 5532.2602 207.32379 -177.04764 110.55069 -28208.686 30 30 66.477992 1.5707963 1.5707963 1.5707963 2.0947688e-12 3.8524739e-12 7.9380946e-13 900 1.763986 14.908307 -5397.5754 59830.193 1.0000033 5177.874 5567.3676 5447.4845 133.54791 -166.87775 92.789876 -28246.608 30 30 66.477992 1.5707963 1.5707963 1.5707963 8.746337e-13 1.0480505e-12 -1.5036861e-12 1000 3.7258011 18.547736 -5411.7961 59830.193 1.0000033 5214.9138 5586.3957 5434.0788 90.956911 -148.47047 64.984796 -28266.216 30 30 66.477992 1.5707963 1.5707963 1.5707963 2.4433788e-12 -7.5356388e-13 -1.2625456e-12 Loop time of 9.11363 on 32 procs for 1000 steps with 6000 atoms 99.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 29474.0140731059 -28265.9142728584 -28266.2164252229 Force two-norm initial, final = 7684.2092 18.547736 Force max component initial, final = 948.93903 3.7258011 Final line search alpha, max atom move = 0.0038434612 0.014319972 Iterations, force evaluations = 1000 1989 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2282 | 5.9138 | 6.372 | 11.3 | 64.89 Bond | 0.0191 | 0.020882 | 0.022506 | 0.6 | 0.23 Kspace | 1.6956 | 2.1606 | 2.8421 | 18.7 | 23.71 Neigh | 0.1193 | 0.11983 | 0.12043 | 0.1 | 1.31 Comm | 0.77733 | 0.79951 | 0.81491 | 1.3 | 8.77 Output | 0.0052262 | 0.005239 | 0.0054044 | 0.0 | 0.06 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.09379 | | | 1.03 Nlocal: 187.5 ave 206 max 165 min Histogram: 1 2 3 3 2 8 5 4 2 2 Nghost: 6541 ave 6705 max 6348 min Histogram: 1 2 2 5 3 7 4 3 2 3 Neighs: 107996 ave 121974 max 92913 min Histogram: 2 0 2 4 8 6 4 1 4 1 Total # of neighbors = 3455882 Ave neighs/atom = 575.98033 Ave special neighs/atom = 2 Neighbor list builds = 36 Dangerous builds = 0 undump sci log 2.3_Velocities.out