#------------------------------------------------------------------------------- # 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) = 0.2499137 grid = 32 32 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0035866273 estimated relative force accuracy = 1.0801022e-05 using double precision KISS FFT 3d grid and FFT values/proc = 7406 2048 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 = 14 ghost atom cutoff = 14 binsize = 7, bins = 7 7 14 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) = 11.3 | 12.92 | 14.64 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 95.349416 3227.7972 13118.917 195013.51 0.62254678 -13416.416 -13415.107 -12525.229 92.42799 300.95737 -395.01868 -157268.01 45.28372 45.28372 95.1 1.5707963 1.5707963 1.5707963 -1.2505552e-12 1.0089707e-12 -1.6484591e-12 100 25.798747 119.77267 -3496.9214 195013.51 0.62254678 3838.6013 3671.3866 2980.7763 -187.9722 -152.91092 -29.30397 -169499.19 45.28372 45.28372 95.1 1.5707963 1.5707963 1.5707963 -3.7481129e-12 -2.8563818e-12 -1.9824142e-12 200 15.582166 69.418073 -2831.556 195013.51 0.62254678 3323.8903 3156.43 2014.3477 -134.27583 -166.51547 -22.945765 -169991.19 45.28372 45.28372 95.1 1.5707963 1.5707963 1.5707963 2.8328451e-12 -1.2470025e-12 -1.0089707e-12 300 14.638472 49.343234 -2208.9019 195013.51 0.62254678 2863.4316 2655.6914 1107.5826 -91.003457 -77.831509 -41.124709 -170238.82 45.28372 45.28372 95.1 1.5707963 1.5707963 1.5707963 -1.2958523e-12 -1.2958523e-12 5.0803806e-13 400 4.6185202 27.771842 -1882.5166 195013.51 0.62254678 2682.0417 2339.0769 626.43115 -67.74894 -62.369223 -50.350553 -170354.75 45.28372 45.28372 95.1 1.5707963 1.5707963 1.5707963 -2.0121682e-12 -1.6608936e-13 1.4654944e-12 500 6.7435048 29.467433 -1639.6496 195013.51 0.62254678 2475.6943 2115.2703 327.98412 -57.404391 -46.297384 -69.932815 -170444.96 45.28372 45.28372 95.1 1.5707963 1.5707963 1.5707963 -1.3571366e-12 5.3890226e-13 1.6120438e-12 600 4.8585166 19.083741 -1524.7069 195013.51 0.62254678 2405.0259 2002.7909 166.30376 -14.922101 -27.136527 -45.599236 -170498.34 45.28372 45.28372 95.1 1.5707963 1.5707963 1.5707963 2.6014746e-12 1.7408297e-12 -1.9788615e-12 700 4.1655435 22.314866 -1481.6102 195013.51 0.62254678 2391.7769 1917.5531 135.50069 -16.151549 -35.580218 -50.291427 -170523.43 45.28372 45.28372 95.1 1.5707963 1.5707963 1.5707963 2.1045388e-12 1.1435297e-12 -1.6004975e-12 800 2.3094048 14.50735 -1431.032 195013.51 0.62254678 2355.5028 1854.3871 83.206255 -3.1691433 -42.064929 -48.02804 -170548.62 45.28372 45.28372 95.1 1.5707963 1.5707963 1.5707963 -2.1294078e-13 -1.7017499e-12 3.2823744e-12 900 1.9061992 10.737152 -1429.9097 195013.51 0.62254678 2348.256 1854.1892 87.284081 -13.452352 -38.555373 -50.367152 -170572.77 45.28372 45.28372 95.1 1.5707963 1.5707963 1.5707963 -7.8159701e-13 -1.0320633e-12 -1.8838264e-12 1000 2.1678209 7.9913744 -1420.9307 195013.51 0.62254678 2334.7145 1832.1082 95.969571 -0.51577535 -28.952544 -47.266112 -170585.54 45.28372 45.28372 95.1 1.5707963 1.5707963 1.5707963 -6.2860828e-13 -1.5039081e-12 -2.4347191e-12 Loop time of 19.9116 on 32 procs for 1000 steps with 9101 atoms 98.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -157268.007763503 -170585.467869877 -170585.536593845 Force two-norm initial, final = 3227.7972 7.9913744 Force max component initial, final = 95.349416 2.1678209 Final line search alpha, max atom move = 0.0014706976 0.003188209 Iterations, force evaluations = 1000 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00087488 | 6.3519 | 15.23 | 251.5 | 31.90 Bond | 0.0013822 | 0.024619 | 0.053773 | 13.2 | 0.12 Kspace | 3.6081 | 12.558 | 19.126 | 180.7 | 63.07 Neigh | 0.3986 | 0.40148 | 0.40552 | 0.3 | 2.02 Comm | 0.019748 | 0.35778 | 0.51772 | 27.1 | 1.80 Output | 0.0056096 | 0.0056354 | 0.0057777 | 0.0 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2121 | | | 1.07 Nlocal: 284.406 ave 622 max 0 min Histogram: 12 0 2 2 4 0 0 0 0 12 Nghost: 4512.38 ave 9545 max 0 min Histogram: 4 4 4 0 8 0 0 8 0 4 Neighs: 142572 ave 354694 max 0 min Histogram: 12 4 3 1 0 0 0 0 4 8 Total # of neighbors = 4562288 Ave neighs/atom = 501.29524 Ave special neighs/atom = 1.8929788 Neighbor list builds = 30 Dangerous builds = 0 undump sci log 2.3_Velocities.out