#------------------------------------------------------------------------------- # 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) = 0.32037747 grid = 45 45 72 stencil order = 5 estimated absolute RMS force accuracy = 0.0030966253 estimated relative force accuracy = 9.3253951e-06 using double precision KISS FFT 3d grid and FFT values/proc = 13050 6075 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 = 8 8 16 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) = 12.03 | 13.23 | 14.03 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 4388.5368 17924.758 -22443.667 192519.71 0.63061093 19224.663 19577.143 28529.195 1367.3887 1783.4039 743.5688 -125088.71 45.99654 45.99654 90.99654 1.5707963 1.5707963 1.5707963 0 -9.094947e-13 -1.3187673e-11 100 39.235235 168.80956 -3023.3811 192519.71 0.63061093 3393.215 3214.395 2462.5333 37.065866 -34.474782 -99.585897 -169122.83 45.99654 45.99654 90.99654 1.5707963 1.5707963 1.5707963 1.1670664e-12 9.1660013e-13 3.5456083e-12 200 11.863933 72.646218 -2219.5061 192519.71 0.63061093 2712.5754 2531.789 1414.1537 -31.484248 -19.25864 -146.43563 -169886.97 45.99654 45.99654 90.99654 1.5707963 1.5707963 1.5707963 -1.0444978e-12 -1.1404211e-12 -5.0803806e-13 300 9.8532183 45.374958 -1632.9767 192519.71 0.63061093 2198.0272 2121.6846 579.21818 -13.29628 5.7775713 -188.82436 -170173.07 45.99654 45.99654 90.99654 1.5707963 1.5707963 1.5707963 3.8813397e-12 -1.1226575e-12 8.5975671e-13 400 5.7658693 30.361095 -1425.8229 192519.71 0.63061093 1988.6992 1953.9983 334.7712 -16.750252 -3.9405333 -127.41995 -170288.79 45.99654 45.99654 90.99654 1.5707963 1.5707963 1.5707963 -6.8700601e-13 -2.1982416e-12 5.7021055e-13 500 4.0693638 21.202022 -1335.1362 192519.71 0.63061093 1894.3115 1890.3486 220.74863 -29.554282 -8.0158323 -153.52249 -170336.23 45.99654 45.99654 90.99654 1.5707963 1.5707963 1.5707963 -2.8332892e-13 -4.3343107e-13 -7.0521367e-13 600 3.4782102 18.600511 -1296.0735 192519.71 0.63061093 1860.5696 1851.244 176.40698 -7.3122211 -9.8067276 -159.81213 -170371.65 45.99654 45.99654 90.99654 1.5707963 1.5707963 1.5707963 -1.1919354e-12 1.6187052e-13 -1.8260948e-12 700 1.5894028 12.287275 -1295.8435 192519.71 0.63061093 1850.3903 1861.1024 176.03786 8.7653047 -16.641095 -161.87301 -170391.2 45.99654 45.99654 90.99654 1.5707963 1.5707963 1.5707963 -1.9595436e-12 -1.5500934e-12 2.8913538e-12 800 0.60828749 4.787346 -1300.5936 192519.71 0.63061093 1857.3953 1875.4189 168.96652 10.587516 -13.263353 -159.2809 -170395.23 45.99654 45.99654 90.99654 1.5707963 1.5707963 1.5707963 7.1365136e-13 3.2772673e-12 1.2229107e-12 900 1.4383469 8.0813124 -1289.1877 192519.71 0.63061093 1848.9253 1870.1786 148.45897 4.8189325 0.7544758 -138.44165 -170398.36 45.99654 45.99654 90.99654 1.5707963 1.5707963 1.5707963 1.468603e-12 -7.4384943e-13 8.5947915e-13 1000 2.4565357 11.910969 -1296.2942 192519.71 0.63061093 1854.3256 1871.729 162.82793 -7.564993 5.8017262 -137.8973 -170407.89 45.99654 45.99654 90.99654 1.5707963 1.5707963 1.5707963 -2.14051e-13 -7.1054274e-15 -8.1612495e-13 Loop time of 13.5693 on 32 procs for 1000 steps with 9101 atoms 98.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -125088.712662603 -170407.77770319 -170407.886013263 Force two-norm initial, final = 17924.758 11.910969 Force max component initial, final = 4388.5368 2.4565357 Final line search alpha, max atom move = 0.0015135486 0.0037180863 Iterations, force evaluations = 1000 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018547 | 3.6296 | 7.758 | 188.8 | 26.75 Bond | 0.0033014 | 0.02685 | 0.053476 | 13.8 | 0.20 Kspace | 5.0171 | 9.1727 | 12.862 | 120.0 | 67.60 Neigh | 0.1931 | 0.19454 | 0.19689 | 0.3 | 1.43 Comm | 0.2009 | 0.34628 | 0.45512 | 16.2 | 2.55 Output | 0.0061528 | 0.0061636 | 0.0063308 | 0.0 | 0.05 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1932 | | | 1.42 Nlocal: 284.406 ave 607 max 0 min Histogram: 16 0 0 0 0 0 0 0 6 10 Nghost: 3146.41 ave 4853 max 1420 min Histogram: 8 8 0 0 0 0 0 0 4 12 Neighs: 80766.9 ave 172681 max 0 min Histogram: 16 0 0 0 0 0 0 0 4 12 Total # of neighbors = 2584540 Ave neighs/atom = 283.98418 Ave special neighs/atom = 1.8929788 Neighbor list builds = 36 Dangerous builds = 2 undump sci log 2.3_Velocities.out