#------------------------------------------------------------------------------- # 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) = 0.24986972 grid = 32 32 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0035923427 estimated relative force accuracy = 1.0818233e-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 | 12.94 | 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 94.361403 3190.5508 12589.898 195628.7 0.62058908 -12735.154 -12628.7 -12405.84 123.35699 -70.26618 -84.950194 -157536.81 45.28372 45.28372 95.4 1.5707963 1.5707963 1.5707963 -1.2789769e-13 2.6147973e-12 -2.6005864e-12 100 41.568763 111.51333 -3469.3507 195628.7 0.62058908 3904.8553 3595.9204 2907.2764 133.5965 92.937772 23.871475 -169430.27 45.28372 45.28372 95.4 1.5707963 1.5707963 1.5707963 1.3145041e-12 -1.7053026e-12 -1.6058266e-12 200 14.811242 67.507612 -2650.0289 195628.7 0.62058908 3274.5558 2946.1012 1729.4298 74.259875 79.180886 33.313136 -169998.11 45.28372 45.28372 95.4 1.5707963 1.5707963 1.5707963 3.1423752e-12 9.8587805e-14 4.0500936e-13 300 11.664835 41.51279 -2041.0578 195628.7 0.62058908 2769.9606 2499.4216 853.79129 42.991912 108.00433 22.166664 -170201.99 45.28372 45.28372 95.4 1.5707963 1.5707963 1.5707963 2.434497e-12 -1.9131363e-12 -3.3928416e-12 400 3.725513 26.063342 -1774.0721 195628.7 0.62058908 2506.0274 2294.8382 521.35079 25.024597 103.9574 4.6898041 -170293.74 45.28372 45.28372 95.4 1.5707963 1.5707963 1.5707963 1.4952484e-12 3.3746339e-12 2.8457237e-12 500 4.3482284 28.520747 -1561.7277 195628.7 0.62058908 2340.68 2092.7968 251.70629 20.462383 97.582613 28.867455 -170381.08 45.28372 45.28372 95.4 1.5707963 1.5707963 1.5707963 7.7093887e-13 5.022649e-13 -1.2390089e-13 600 2.2718357 17.154375 -1485.6544 195628.7 0.62058908 2299.0949 2014.0498 143.81864 33.815119 79.874709 14.265517 -170409.81 45.28372 45.28372 95.4 1.5707963 1.5707963 1.5707963 3.3657521e-12 2.1533886e-12 -1.588063e-12 700 3.1139978 19.735169 -1438.205 195628.7 0.62058908 2228.1781 2005.5682 80.868735 26.449203 65.914256 4.8224085 -170433.17 45.28372 45.28372 95.4 1.5707963 1.5707963 1.5707963 -1.627587e-12 7.4151796e-13 -4.2943427e-13 800 1.0438992 4.9777311 -1437.3728 195628.7 0.62058908 2216.6685 2017.2765 78.173449 22.026256 54.758184 8.2481205 -170445.42 45.28372 45.28372 95.4 1.5707963 1.5707963 1.5707963 -1.7077451e-12 1.6557866e-12 2.5901503e-12 900 0.80485521 4.4408497 -1435.2746 195628.7 0.62058908 2214.3501 2014.5221 76.951683 20.141172 40.248508 9.7833195 -170447.95 45.28372 45.28372 95.4 1.5707963 1.5707963 1.5707963 7.8048679e-13 1.3538615e-12 5.1736393e-14 1000 4.8010913 14.508047 -1434.3392 195628.7 0.62058908 2214.6324 2013.2776 75.10768 8.7122421 -6.7897874 22.123131 -170454.95 45.28372 45.28372 95.4 1.5707963 1.5707963 1.5707963 1.6839863e-12 -1.9011459e-12 -2.6056934e-12 Loop time of 21.099 on 32 procs for 1000 steps with 9101 atoms 98.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -157536.814728725 -170454.769626005 -170454.949304831 Force two-norm initial, final = 3190.5508 14.508047 Force max component initial, final = 94.361403 4.8010913 Final line search alpha, max atom move = 0.001549226 0.0074379753 Iterations, force evaluations = 1000 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00083756 | 6.5487 | 15.905 | 252.8 | 31.04 Bond | 0.0014701 | 0.025485 | 0.054544 | 13.2 | 0.12 Kspace | 4.0347 | 13.487 | 20.262 | 178.0 | 63.92 Neigh | 0.41942 | 0.42215 | 0.42686 | 0.3 | 2.00 Comm | 0.021454 | 0.37697 | 0.54137 | 27.7 | 1.79 Output | 0.0084782 | 0.0084931 | 0.0086463 | 0.0 | 0.04 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2306 | | | 1.09 Nlocal: 284.406 ave 626 max 0 min Histogram: 12 0 4 0 2 2 0 0 0 12 Nghost: 4509.31 ave 9509 max 0 min Histogram: 4 4 4 0 4 4 0 8 0 4 Neighs: 141729 ave 356461 max 0 min Histogram: 16 0 0 0 4 0 0 4 1 7 Total # of neighbors = 4535335 Ave neighs/atom = 498.3337 Ave special neighs/atom = 1.8929788 Neighbor list builds = 31 Dangerous builds = 0 undump sci log 2.3_Velocities.out