#------------------------------------------------------------------------------- # 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) = 0.31954801 grid = 45 45 72 stencil order = 5 estimated absolute RMS force accuracy = 0.0037053558 estimated relative force accuracy = 1.1158569e-05 using double precision KISS FFT 3d grid and FFT values/proc = 13050 6075 generated 0 of 36 mixed pair_coeff terms from sixthpower mixing rule Per MPI rank memory allocation (min/avg/max) = 12.09 | 13.46 | 14.53 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 2.8212957 16.376971 -739.88195 194750.24 0.88106585 989.9255 927.72615 301.99418 -54.582304 9.7974708 -93.311154 -213574.54 49.225529 49.225529 80.3706 1.5707963 1.5707963 1.5707963 -1.107614e-12 -1.3433699e-12 -6.9688699e-13 100 21.931254 59.25376 6.8823522 193214.95 0.88806681 -14.078898 -21.640147 15.071988 -64.721243 9.2926244 -101.21361 -213585.18 48.980268 49.00595 80.495343 1.5707963 1.5707963 1.5707963 2.5162095e-12 1.42375e-12 -2.4082958e-12 200 8.834201 22.940365 38.343097 193432.68 0.88706721 -81.805382 -1.4581078 -31.765802 -59.521289 8.8497389 -96.641355 -213588.19 48.997356 49.027843 80.521972 1.5707963 1.5707963 1.5707963 -6.8034467e-13 1.5445423e-12 2.2148949e-12 300 10.356198 22.406702 3.078768 193414.59 0.88715017 5.0905803 -2.5675636 -11.759321 -54.729261 4.565955 -98.569653 -213589.46 48.987962 49.016822 80.547989 1.5707963 1.5707963 1.5707963 8.1357143e-13 2.0272672e-12 2.4809044e-12 400 3.7933221 13.769868 -2.0994119 193139.82 0.88841225 2.2084044 2.1460068 1.9438246 -58.076679 4.1699315 -100.71984 -213591.58 48.944028 48.979375 80.567313 1.5707963 1.5707963 1.5707963 1.8571811e-12 -1.4723778e-12 5.3868021e-13 500 1.6915249 12.418486 -5.8323796 193295.78 0.88769545 2.0694023 5.2616006 10.166136 -57.228354 2.0222278 -98.872504 -213591.93 48.966732 49.000365 80.560459 1.5707963 1.5707963 1.5707963 -1.0365042e-12 3.4017233e-13 -2.0805579e-13 600 2.0446996 10.208613 -21.05792 193193.83 0.88816386 20.859234 24.190886 18.12364 -56.297703 4.6935954 -98.233797 -213592.89 48.948919 48.985157 80.57228 1.5707963 1.5707963 1.5707963 9.3880459e-13 -1.7628121e-12 -1.5476509e-12 700 6.3684154 22.692033 2.9502841 193144.81 0.8883893 -10.607083 -13.527366 15.283597 -56.029968 4.5767578 -96.578249 -213593.76 48.930931 48.969756 80.60679 1.5707963 1.5707963 1.5707963 2.683187e-12 -1.4781509e-12 1.0755841e-12 800 7.4771631 19.766189 5.705543 193151.18 0.88835998 -4.4117257 -10.268583 -2.4363199 -55.913404 1.9357995 -97.174563 -213593.97 48.941783 48.979677 80.575252 1.5707963 1.5707963 1.5707963 -3.1290526e-12 3.6903813e-13 -3.3084646e-13 900 13.63635 35.97918 33.24826 193154.83 0.88834323 -34.621817 -47.195226 -17.927737 -59.42334 -5.4235654 -94.223773 -213594.15 48.934596 48.974092 80.597796 1.5707963 1.5707963 1.5707963 2.1049829e-12 2.7666758e-13 5.8619776e-13 1000 16.11084 32.554477 -11.04972 193007.11 0.88902312 14.855045 11.611702 6.6824126 -48.540325 3.2255327 -98.083992 -213595.36 48.917644 48.959479 80.588113 1.5707963 1.5707963 1.5707963 1.1546319e-12 4.6362914e-13 -3.1452618e-12 Loop time of 25.3179 on 32 procs for 1000 steps with 13126 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 = -213574.536201117 -213595.389407394 -213595.389911103 Force two-norm initial, final = 3952.1572 69.341442 Force max component initial, final = 2814.4218 44.873019 Final line search alpha, max atom move = 8.1215693e-07 3.6443933e-05 Iterations, force evaluations = 1000 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046882 | 7.3107 | 12.867 | 178.0 | 28.88 Bond | 0.0057407 | 0.054307 | 0.084359 | 12.1 | 0.21 Kspace | 7.3237 | 12.983 | 20.386 | 135.5 | 51.28 Neigh | 0.16534 | 0.16696 | 0.16856 | 0.2 | 0.66 Comm | 0.43264 | 0.79466 | 0.96337 | 22.0 | 3.14 Output | 0.0050608 | 0.0050689 | 0.0052404 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.003 | | | 15.81 Nlocal: 410.188 ave 660 max 0 min Histogram: 8 0 0 0 0 0 8 0 6 10 Nghost: 4545.88 ave 7003 max 2511 min Histogram: 8 0 0 8 8 0 0 0 0 8 Neighs: 126432 ave 227814 max 0 min Histogram: 8 0 0 1 7 0 0 1 7 8 Total # of neighbors = 4045824 Ave neighs/atom = 308.22977 Ave special neighs/atom = 1.9037026 Neighbor list builds = 26 Dangerous builds = 14 undump sci unfix 2_3_1 log 2.4_Velocities.out