#------------------------------------------------------------------------------- # 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 = 0.0326 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.32343247 grid = 48 48 50 stencil order = 5 estimated absolute RMS force accuracy = 0.003874593 estimated relative force accuracy = 1.1668222e-05 using double precision KISS FFT 3d grid and FFT values/proc = 11191 4608 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 = 11.5 ghost atom cutoff = 11.5 binsize = 5.75, bins = 9 9 10 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) = 13.25 | 13.44 | 13.55 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 1195.5815 8224.3062 12766.224 136654.71 1.2215371 -8111.8478 -17997.523 -12189.3 -1432.2424 -1168.8392 -2510.7788 -222847.39 49.46855 51.1566 54 1.5707963 1.5707963 1.5707963 -334.64851 -393.38402 -2903.346 100 37.28815 148.76452 86944.248 136654.71 1.2215371 -84181.217 -88093.789 -88557.739 -520.47173 147.01043 -943.47296 -267372.03 49.46855 51.1566 54 1.5707963 1.5707963 1.5707963 -32.983906 -4.6254871 206.18017 200 12.801581 80.791304 87629.371 136654.71 1.2215371 -84712.906 -88640.137 -89535.07 -503.08662 178.59911 -1063.0901 -268163.49 49.46855 51.1566 54 1.5707963 1.5707963 1.5707963 -11.702129 2.3204176 162.43405 300 10.715188 53.157299 87944.825 136654.71 1.2215371 -84896.819 -88966.145 -89971.51 -422.62501 164.04788 -1060.0982 -268471.07 49.46855 51.1566 54 1.5707963 1.5707963 1.5707963 -11.582876 -6.6617506 166.81597 400 5.5183711 36.028817 88139.413 136654.71 1.2215371 -85021.483 -89128.269 -90268.486 -449.58109 158.54244 -1077.1803 -268600.81 49.46855 51.1566 54 1.5707963 1.5707963 1.5707963 -9.2265753 -18.121084 146.16411 500 6.2459112 40.064339 88463.061 136654.71 1.2215371 -85276.902 -89373.991 -90738.291 -433.10214 131.56458 -1087.2297 -268741.63 49.46855 51.1566 54 1.5707963 1.5707963 1.5707963 -6.5318577 -15.22084 132.30141 600 4.087887 28.335923 88650.688 136654.71 1.2215371 -85473.608 -89507.475 -90970.983 -423.6264 165.41036 -1079.9711 -268815.87 49.46855 51.1566 54 1.5707963 1.5707963 1.5707963 -8.0645453 -13.843878 113.50569 700 8.6381486 31.373211 88817.126 136654.71 1.2215371 -85601.819 -89660.478 -91189.082 -396.87972 165.34086 -1050.7998 -268881.59 49.46855 51.1566 54 1.5707963 1.5707963 1.5707963 -6.5451375 -4.842924 109.27245 800 5.6806264 19.638741 89001.319 136654.71 1.2215371 -85748.531 -89826.171 -91429.255 -364.46098 205.28749 -1060.7093 -268924.06 49.46855 51.1566 54 1.5707963 1.5707963 1.5707963 -9.2182844 -1.6247308 92.772806 900 2.7991916 15.766345 89267.044 136654.71 1.2215371 -85973.264 -90005.267 -91822.602 -334.56651 192.86836 -1053.3177 -268954.09 49.46855 51.1566 54 1.5707963 1.5707963 1.5707963 -8.3873558 -2.0292386 77.18648 1000 2.337779 16.07538 89448.323 136654.71 1.2215371 -86099.655 -90136.422 -92108.893 -306.21062 179.3774 -1067.1928 -268984.21 49.46855 51.1566 54 1.5707963 1.5707963 1.5707963 -7.8210172 4.5704786 63.751714 Loop time of 10.8085 on 32 procs for 1000 steps with 11981 atoms 99.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -222847.389561915 -268983.972846126 -268984.21432073 Force two-norm initial, final = 8224.3062 16.07538 Force max component initial, final = 1195.5815 2.337779 Final line search alpha, max atom move = 0.0020114217 0.0047022593 Iterations, force evaluations = 1000 1677 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.652 | 4.6133 | 5.7962 | 28.3 | 42.68 Bond | 0.027542 | 0.032572 | 0.037371 | 1.5 | 0.30 Kspace | 4.0156 | 5.2026 | 6.1637 | 26.7 | 48.13 Neigh | 0.17019 | 0.17072 | 0.17117 | 0.1 | 1.58 Comm | 0.6375 | 0.66446 | 0.67734 | 1.8 | 6.15 Output | 0.0052589 | 0.0052664 | 0.0054158 | 0.0 | 0.05 Modify | 0.0018926 | 0.0036751 | 0.0061462 | 2.0 | 0.03 Other | | 0.116 | | | 1.07 Nlocal: 374.406 ave 431 max 309 min Histogram: 5 1 2 1 4 5 1 6 4 3 Nghost: 5228.84 ave 5621 max 4765 min Histogram: 5 3 0 7 1 0 0 7 3 6 Neighs: 106363 ave 136090 max 79769 min Histogram: 3 6 4 3 1 1 3 5 3 3 Total # of neighbors = 3403626 Ave neighs/atom = 284.0853 Ave special neighs/atom = 1.8143728 Neighbor list builds = 43 Dangerous builds = 2 undump sci unfix 2_2_fixed log 2.3_Velocities.out