#------------------------------------------------------------------------------- # 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 fix 2_2_fixed fixed setforce 0.0 0.0 0.0 minimize 0.0 1.0 1000 10000 PPPM initialization ... WARNING: System is not charge neutral, net charge = 0.0151 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25537807 grid = 30 30 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0034433421 estimated relative force accuracy = 1.0369522e-05 using double precision KISS FFT 3d grid and FFT values/proc = 7260 1800 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 = 6 6 15 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) = 12.71 | 13.41 | 14.05 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 86.314748 3128.7055 16949.236 141184.09 1.4079299 -16640.115 -16344.415 -17863.177 158.83301 32.070002 -293.55833 -286872.89 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 0.00015617655 -0.00086767402 0.022884633 100 34.263998 118.3917 -7177.468 141184.09 1.4079299 7226.8124 7359.8375 6945.754 -169.15972 86.193371 -108.01659 -298049.1 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 10.392744 -24.627976 42.116371 200 17.035011 59.824596 -6950.1492 141184.09 1.4079299 7039.7563 7079.9383 6730.7529 -157.21468 99.796055 -59.855433 -298442.25 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 9.0267648 -12.547382 35.994896 300 9.7158373 38.308933 -6854.2322 141184.09 1.4079299 6932.2769 6931.6385 6698.7812 -67.678574 112.98913 -85.287748 -298569.58 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 12.495189 -7.8664107 44.361676 400 6.2927729 25.377365 -6733.4982 141184.09 1.4079299 6773.248 6814.7523 6612.4942 -53.640865 152.22434 -59.040341 -298649.5 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 12.138238 -6.1862786 39.283286 500 5.8705219 28.41126 -6707.6917 141184.09 1.4079299 6775.4115 6767.0197 6580.6438 -3.0584063 149.22416 0.99389093 -298691.43 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 15.844053 0.88448565 41.543448 600 1.9838832 15.519282 -6668.7609 141184.09 1.4079299 6739.6247 6696.6376 6570.0202 32.07428 184.91934 -7.3725941 -298730.27 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 10.844408 -1.919982 38.124975 700 2.2686014 9.9284979 -6659.2863 141184.09 1.4079299 6713.5156 6707.935 6556.4084 49.752411 201.09961 -1.9654418 -298742.86 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 10.710158 1.7072362 36.482315 800 1.1506804 5.9697283 -6649.2807 141184.09 1.4079299 6704.8371 6695.2305 6547.7746 60.916352 194.09256 -1.5170159 -298749.05 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 10.983714 3.8031315 33.632031 900 0.9136017 5.818004 -6606.0589 141184.09 1.4079299 6649.1935 6678.3028 6490.6805 62.70906 198.85331 1.0616729 -298753.23 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 10.921103 4.6209605 26.710494 1000 0.80072454 5.1523958 -6583.3457 141184.09 1.4079299 6632.9257 6664.8151 6452.2963 59.434657 197.27277 -1.8776784 -298756.42 36.8271 36.8271 104.1 1.5707963 1.5707963 1.5707963 9.3940264 2.9451401 22.808221 Loop time of 15.4684 on 32 procs for 1000 steps with 10808 atoms 98.8% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -286872.886379905 -298756.403889794 -298756.423110039 Force two-norm initial, final = 3128.7055 5.1523958 Force max component initial, final = 86.314748 0.80072454 Final line search alpha, max atom move = 0.0016999823 0.0013612176 Iterations, force evaluations = 1000 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9565 | 7.7781 | 11.658 | 124.7 | 50.28 Bond | 0.0013539 | 0.026702 | 0.04209 | 9.1 | 0.17 Kspace | 2.6147 | 6.5248 | 12.393 | 137.2 | 42.18 Neigh | 0.20682 | 0.20731 | 0.20799 | 0.1 | 1.34 Comm | 0.60933 | 0.76681 | 0.83556 | 8.0 | 4.96 Output | 0.0061214 | 0.0061304 | 0.0062905 | 0.0 | 0.04 Modify | 0.0020129 | 0.0034348 | 0.0056095 | 1.7 | 0.02 Other | | 0.1552 | | | 1.00 Nlocal: 337.75 ave 439 max 160 min Histogram: 4 4 0 0 0 3 4 1 3 13 Nghost: 6437.25 ave 7971 max 4502 min Histogram: 8 0 0 4 4 0 0 4 3 9 Neighs: 160756 ave 239901 max 37745 min Histogram: 8 0 0 0 1 4 3 0 4 12 Total # of neighbors = 5144205 Ave neighs/atom = 475.96271 Ave special neighs/atom = 1.6184308 Neighbor list builds = 23 Dangerous builds = 0 undump sci unfix 2_2_fixed log 2.3_Velocities.out