#------------------------------------------------------------------------------- # 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 = 0.0206 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.31993305 grid = 45 45 72 stencil order = 5 estimated absolute RMS force accuracy = 0.0031567238 estimated relative force accuracy = 9.50638e-06 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 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 17 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) = 12.02 | 13.24 | 14.06 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 5413.6752 18796.135 -17389.591 195066.49 0.62237772 11306.395 14590.702 26271.677 2661.9663 -214.64155 318.74197 -119340.72 46.037262 46.037262 92.037262 1.5707963 1.5707963 1.5707963 6.8212103e-13 9.094947e-12 4.4337867e-12 100 37.301362 147.94565 -2890.2138 195066.49 0.62237772 3116.5799 3030.4562 2523.6052 133.99197 156.43099 -77.104592 -168508.79 46.037262 46.037262 92.037262 1.5707963 1.5707963 1.5707963 1.4281909e-12 -4.1211479e-13 -5.6843419e-13 200 12.322626 71.415952 -2000.9175 195066.49 0.62237772 2397.5835 2224.8351 1380.334 -36.771953 169.08066 -1.3022332 -169439.55 46.037262 46.037262 92.037262 1.5707963 1.5707963 1.5707963 -2.9665159e-12 8.8817842e-15 -4.5918824e-13 300 5.3111683 45.682357 -1522.5973 195066.49 0.62237772 2030.7094 1780.723 756.35963 -64.436473 146.46948 -44.335306 -169785.35 46.037262 46.037262 92.037262 1.5707963 1.5707963 1.5707963 1.4988011e-12 1.4021562e-12 1.1617374e-12 400 5.1922789 26.075751 -1205.0021 195066.49 0.62237772 1798.8928 1492.4267 323.68681 -71.528168 99.749575 -66.897579 -169903.21 46.037262 46.037262 92.037262 1.5707963 1.5707963 1.5707963 2.4424907e-13 -2.14051e-12 -6.7568173e-13 500 3.1071908 22.645487 -1193.7663 195066.49 0.62237772 1817.4905 1524.3475 239.46078 -64.606469 65.072013 -68.294723 -169949.6 46.037262 46.037262 92.037262 1.5707963 1.5707963 1.5707963 2.0738966e-13 1.6397994e-13 -1.8101076e-12 600 3.4878083 17.707917 -1108.0388 195066.49 0.62237772 1734.3557 1434.8554 154.90542 -45.319702 28.949939 -78.999291 -170003.51 46.037262 46.037262 92.037262 1.5707963 1.5707963 1.5707963 2.7373659e-12 7.4984463e-13 1.2949641e-12 700 3.3504019 20.81343 -1090.5929 195066.49 0.62237772 1701.9869 1390.6425 179.14923 -28.572709 37.018322 -86.506327 -170038 46.037262 46.037262 92.037262 1.5707963 1.5707963 1.5707963 -6.8167694e-13 9.1304742e-13 3.9044323e-12 800 3.7289226 14.781499 -1080.7632 195066.49 0.62237772 1713.97 1350.6883 177.63125 -8.3948101 18.835706 -89.640222 -170067.16 46.037262 46.037262 92.037262 1.5707963 1.5707963 1.5707963 -1.2206902e-13 -1.647793e-12 5.1958438e-13 900 2.3732049 13.297696 -1064.6696 195066.49 0.62237772 1684.7511 1342.2896 166.96821 -23.191184 26.235124 -93.516607 -170076.15 46.037262 46.037262 92.037262 1.5707963 1.5707963 1.5707963 -1.1978196e-12 -6.6080474e-13 -5.7553962e-13 1000 2.0889427 11.894163 -1048.0237 195066.49 0.62237772 1661.8739 1324.1665 158.03067 0.86690266 -0.38261793 -74.595792 -170100.87 46.037262 46.037262 92.037262 1.5707963 1.5707963 1.5707963 -9.1926466e-14 8.4598994e-13 -5.7365224e-13 Loop time of 13.671 on 32 procs for 1000 steps with 9101 atoms 98.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -119340.720423901 -170100.7106458 -170100.866486854 Force two-norm initial, final = 18796.135 11.894163 Force max component initial, final = 5413.6752 2.0889427 Final line search alpha, max atom move = 0.0014967507 0.0031266265 Iterations, force evaluations = 1000 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018842 | 3.5478 | 7.8998 | 188.2 | 25.95 Bond | 0.0032612 | 0.027266 | 0.05598 | 13.9 | 0.20 Kspace | 5.0099 | 9.3931 | 13.008 | 117.0 | 68.71 Neigh | 0.1745 | 0.1762 | 0.17861 | 0.3 | 1.29 Comm | 0.19838 | 0.34422 | 0.45469 | 16.4 | 2.52 Output | 0.0057626 | 0.0057721 | 0.0059383 | 0.0 | 0.04 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1767 | | | 1.29 Nlocal: 284.406 ave 613 max 0 min Histogram: 16 0 0 0 0 0 0 0 7 9 Nghost: 3125.16 ave 4855 max 1373 min Histogram: 8 8 0 0 0 0 0 0 4 12 Neighs: 80722.8 ave 182843 max 0 min Histogram: 16 0 0 0 0 0 0 0 10 6 Total # of neighbors = 2583130 Ave neighs/atom = 283.82925 Ave special neighs/atom = 1.8929788 Neighbor list builds = 37 Dangerous builds = 0 undump sci log 2.3_Velocities.out