#------------------------------------------------------------------------------- # Stage 2.3: 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 fix 2_3_1 all box/relax x 0.987 y 0.987 z 0.987 couple none vmax 0.01 dilate all dump sci all custom 1000 2.3.xyz id mol type q xs ys zs thermo 100 minimize 0.0 1.0 1000 10000 PPPM initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.32401104 grid = 40 40 72 stencil order = 5 estimated absolute RMS force accuracy = 0.0030169454 estimated relative force accuracy = 9.0854414e-06 using double precision KISS FFT 3d grid and FFT values/proc = 11664 4800 generated 0 of 36 mixed pair_coeff terms from sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 11.7 | 13.23 | 14.09 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 2.3005794 9.8363839 -377.10017 132862.01 0.91376787 422.0051 368.72573 340.56969 33.830874 61.500288 -129.7695 -169994.13 40 40 83.038756 1.5707963 1.5707963 1.5707963 -2.9953817e-12 -2.0295432e-12 5.2913229e-13 100 1.2872758 19.915134 -0.13052718 132467.17 0.91649148 -5.4975067 20.177013 -14.287925 29.713042 64.932211 -131.37786 -169995.91 39.949684 39.965593 82.967625 1.5707963 1.5707963 1.5707963 -7.7227114e-13 1.6757706e-12 -1.1717294e-12 200 1.7957648 9.9779417 -3.2309166 132433.6 0.91672378 6.4325783 -7.0492639 10.309435 32.890953 64.276068 -132.05453 -169996.87 39.942682 39.96272 82.967106 1.5707963 1.5707963 1.5707963 -1.5001334e-12 1.0922929e-12 1.9406698e-12 300 0.58913762 2.9264819 0.99367817 132371.2 0.91715596 -0.9668921 -1.1022505 -0.91189186 32.827993 62.554727 -129.8289 -169997.74 39.934358 39.959492 82.951996 1.5707963 1.5707963 1.5707963 -8.8462571e-13 -1.3631318e-12 3.4416914e-13 400 1.7731089 10.959606 -11.608824 132268.7 0.91786667 5.2625121 12.868048 16.695911 32.663418 57.26198 -128.81421 -169998.56 39.922203 39.953825 82.924762 1.5707963 1.5707963 1.5707963 4.4630966e-13 1.2462253e-12 -2.2213342e-12 500 1.7585185 11.425185 29.561586 132269.4 0.91786183 -11.083389 -69.106056 -8.4953126 33.927477 54.541525 -128.77667 -169998.91 39.928768 39.952705 82.913889 1.5707963 1.5707963 1.5707963 1.2765344e-12 -4.3876014e-13 -2.5224267e-13 600 1.9407256 12.020448 2.6282596 132194.07 0.91838485 -5.5566164 -2.730933 0.40277073 29.230302 49.110226 -131.45303 -169999.33 39.926753 39.952528 82.871221 1.5707963 1.5707963 1.5707963 -5.639933e-14 1.5594193e-12 -2.2737368e-13 700 1.7422666 10.014121 13.951247 132118.25 0.9189119 -56.667852 4.5519924 10.262119 31.780383 48.186094 -130.53242 -169999.7 39.917262 39.949788 82.849062 1.5707963 1.5707963 1.5707963 -1.3211654e-13 2.0536906e-12 -4.5163873e-13 800 1.2669208 5.3873096 11.935195 132106.91 0.91899083 -19.146518 -7.5594107 -9.0996566 31.845231 46.547078 -129.61347 -170000.09 39.917927 39.948046 82.844179 1.5707963 1.5707963 1.5707963 -6.3549166e-13 6.9455552e-13 -1.8149926e-12 900 2.3048128 5.6651599 2.5361539 132104.99 0.91900413 -4.2235839 -0.45013199 -2.9347459 31.366492 47.076015 -128.98559 -170000.2 39.918946 39.947418 82.842167 1.5707963 1.5707963 1.5707963 -9.1582297e-13 4.9871218e-13 -2.0188295e-12 1000 0.86509366 2.492852 0.58811798 132115.2 0.91893312 -0.67534346 -0.44645603 -0.64255443 32.1041 46.68693 -128.08354 -170000.24 39.921158 39.948548 82.841634 1.5707963 1.5707963 1.5707963 3.1441516e-13 -2.0270452e-12 -1.7612578e-12 Loop time of 20.2821 on 32 procs for 1000 steps with 9101 atoms 98.6% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -169994.132482833 -170000.24729241 -170000.247977699 Force two-norm initial, final = 1273.9946 2.8471731 Force max component initial, final = 819.61323 1.0428424 Final line search alpha, max atom move = 7.7856612e-07 8.1192179e-07 Iterations, force evaluations = 1000 2415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017871 | 5.5084 | 9.9351 | 165.8 | 27.16 Bond | 0.0027581 | 0.041017 | 0.063517 | 11.6 | 0.20 Kspace | 5.7266 | 10.204 | 15.78 | 123.2 | 50.31 Neigh | 0.23233 | 0.23335 | 0.23469 | 0.1 | 1.15 Comm | 0.3598 | 0.64798 | 0.76489 | 18.2 | 3.19 Output | 0.0038227 | 0.0038305 | 0.0039855 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.644 | | | 17.97 Nlocal: 284.406 ave 456 max 0 min Histogram: 8 0 0 3 1 0 0 2 3 15 Nghost: 3924.47 ave 5992 max 1068 min Histogram: 4 4 0 4 1 3 0 4 3 9 Neighs: 86341.4 ave 158097 max 0 min Histogram: 8 4 0 0 0 0 3 5 5 7 Total # of neighbors = 2762924 Ave neighs/atom = 303.58466 Ave special neighs/atom = 1.8929788 Neighbor list builds = 37 Dangerous builds = 19 undump sci unfix 2_3_1 log 2.4_Velocities.out