#------------------------------------------------------------------------------- # 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 = 0.006 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.26229181 grid = 24 20 18 stencil order = 5 estimated absolute RMS force accuracy = 0.0028882239 estimated relative force accuracy = 8.6978004e-06 using double precision KISS FFT 3d grid and FFT values/proc = 2496 360 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 = 14 ghost atom cutoff = 14 binsize = 7, bins = 5 4 3 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) = 12.11 | 12.17 | 12.32 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 1152.3464 7074.5953 -13103.41 15024.96 1.5149382 65703.297 -12970.059 -13423.008 -31371.885 -5640.0532 37488.213 -38931.313 29.25318 24.458 21 1.5707963 1.5707963 1.5707963 1.8189894e-12 6.3664629e-12 -1.1368684e-12 100 5.0385106 49.056436 -2500.1989 15024.96 1.5149382 5826.7134 132.97899 1540.9042 449.81206 -684.54676 -398.1664 -48069.16 29.25318 24.458 21 1.5707963 1.5707963 1.5707963 2.6822988e-13 -1.7763568e-14 1.9433344e-12 200 1.4459196 14.107885 -3527.1808 15024.96 1.5149382 7199.5927 -365.47206 3747.4218 814.50173 -447.36566 -17.021114 -48123.781 29.25318 24.458 21 1.5707963 1.5707963 1.5707963 1.1830537e-12 -1.603162e-12 -7.696066e-13 300 1.7750644 12.560528 -3687.0896 15024.96 1.5149382 7164.3731 210.49701 3686.3988 505.03778 -406.49767 -51.234046 -48149.07 29.25318 24.458 21 1.5707963 1.5707963 1.5707963 1.3138379e-12 -8.5442764e-13 6.2350125e-13 400 0.74950615 10.309755 -3096.4253 15024.96 1.5149382 7157.7023 -480.50551 2612.0791 823.29906 -317.824 -1014.9832 -48174.554 29.25318 24.458 21 1.5707963 1.5707963 1.5707963 -2.3625546e-13 -1.8798296e-12 1.0829115e-12 500 0.38556127 3.9631315 -3010.0016 15024.96 1.5149382 7193.0044 -701.51663 2538.5169 792.09846 -483.00097 -1180.9658 -48176.659 29.25318 24.458 21 1.5707963 1.5707963 1.5707963 8.8734575e-13 -2.5486835e-12 -1.821765e-12 600 0.17904633 1.8040367 -2829.4146 15024.96 1.5149382 6867.9689 -664.63642 2284.9114 780.20972 -436.83716 -1127.4594 -48178.877 29.25318 24.458 21 1.5707963 1.5707963 1.5707963 1.0325074e-13 -1.2665979e-12 6.1766564e-13 617 0.18177089 0.94336264 -2814.8163 15024.96 1.5149382 6832.3675 -682.45448 2294.5358 785.96577 -429.17972 -1144.7088 -48178.912 29.25318 24.458 21 1.5707963 1.5707963 1.5707963 6.3388184e-13 -8.7864438e-13 -1.174047e-12 Loop time of 1.71742 on 32 procs for 617 steps with 1440 atoms 99.0% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -38931.3132928682 -48178.9092874653 -48178.9115867033 Force two-norm initial, final = 7074.5953 0.94336264 Force max component initial, final = 1152.3464 0.18177089 Final line search alpha, max atom move = 0.0013466714 0.00024478566 Iterations, force evaluations = 617 1121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66042 | 0.88142 | 1.0125 | 10.5 | 51.32 Bond | 0.0038372 | 0.0047954 | 0.005956 | 0.8 | 0.28 Kspace | 0.36798 | 0.49694 | 0.71877 | 14.0 | 28.94 Neigh | 0.010698 | 0.010942 | 0.011122 | 0.1 | 0.64 Comm | 0.27888 | 0.28349 | 0.28775 | 0.5 | 16.51 Output | 0.0011269 | 0.00113 | 0.0011904 | 0.0 | 0.07 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03869 | | | 2.25 Nlocal: 45 ave 51 max 39 min Histogram: 2 3 1 2 5 8 6 2 2 1 Nghost: 4261.88 ave 4355 max 4196 min Histogram: 5 3 6 2 4 4 2 1 2 3 Neighs: 24849.1 ave 29208 max 19407 min Histogram: 1 3 4 1 6 0 5 5 5 2 Total # of neighbors = 795171 Ave neighs/atom = 552.20208 Ave special neighs/atom = 2.3333333 Neighbor list builds = 12 Dangerous builds = 0 undump sci log 2.3_Velocities.out