#------------------------------------------------------------------------------- # 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) = 0.25553612 grid = 27 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.0034265209 estimated relative force accuracy = 1.0318866e-05 using double precision KISS FFT 3d grid and FFT values/proc = 10000 3645 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 = 5 5 18 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) = 12.95 | 14.28 | 15.01 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 5964.5156 30709.753 97633.753 127841.08 1.4258274 -97121.521 -102497.94 -93281.802 2429.3733 -8341.1966 -1885.6528 -5903.3754 32.7352 32.7352 119.3 1.5707963 1.5707963 1.5707963 0.0004139039 -0.00066147971 -0.026957498 100 179.55556 538.63528 -594.76709 127841.08 1.4258274 208.16639 622.44699 953.68791 169.80695 -65.115908 106.22289 -255904.39 32.7352 32.7352 119.3 1.5707963 1.5707963 1.5707963 -1.4008516 -5.7725052 73.923633 200 73.40112 220.11161 -2456.6937 127841.08 1.4258274 2395.7127 2556.3506 2418.0177 47.781021 22.918914 18.904043 -262824.62 32.7352 32.7352 119.3 1.5707963 1.5707963 1.5707963 13.359763 19.225309 8.1342739 300 39.927781 120.98022 -2887.0179 127841.08 1.4258274 2907.0091 2920.4452 2833.5993 -58.443226 -95.121486 70.90791 -264266.04 32.7352 32.7352 119.3 1.5707963 1.5707963 1.5707963 15.542538 13.316153 -4.6449799 400 19.693481 72.569234 -2940.9568 127841.08 1.4258274 2924.7861 3012.7846 2885.2998 -13.778678 -76.338618 141.00457 -264855.1 32.7352 32.7352 119.3 1.5707963 1.5707963 1.5707963 9.7631078 3.3799169 5.4591075 500 19.368082 58.004226 -2976.1465 127841.08 1.4258274 3094.7367 3004.5961 2829.1068 -18.878778 -23.433191 145.04481 -265143.89 32.7352 32.7352 119.3 1.5707963 1.5707963 1.5707963 3.7498521 -5.4065583 4.8003731 600 12.910634 45.359926 -3100.2762 127841.08 1.4258274 3239.5874 3150.1529 2911.0882 -40.281276 -59.051791 106.84502 -265347.56 32.7352 32.7352 119.3 1.5707963 1.5707963 1.5707963 3.9527774 1.6955059 1.3224169 700 7.063507 44.267469 -3000.2996 127841.08 1.4258274 3133.5804 3083.6137 2783.7045 -47.008223 -137.87189 41.639037 -265472.68 32.7352 32.7352 119.3 1.5707963 1.5707963 1.5707963 -5.7192085 4.7929282 6.7807684 800 4.1153407 28.599363 -3033.8732 127841.08 1.4258274 3116.9205 3085.5339 2899.1651 -13.911349 -225.9311 25.311638 -265590.72 32.7352 32.7352 119.3 1.5707963 1.5707963 1.5707963 1.1703689 8.4624771 2.3560949 900 7.5942399 32.685437 -3033.5643 127841.08 1.4258274 3151.5775 2985.2555 2963.86 -14.365579 -288.07596 27.590168 -265671.82 32.7352 32.7352 119.3 1.5707963 1.5707963 1.5707963 0.31993751 4.640833 9.8744797 1000 3.0568501 20.768909 -3027.299 127841.08 1.4258274 3111.7464 2979.7275 2990.4232 -16.5515 -285.27035 1.6577493 -265756.46 32.7352 32.7352 119.3 1.5707963 1.5707963 1.5707963 -0.0024801205 5.0044915 6.0587915 Loop time of 30.9974 on 16 procs for 1000 steps with 10468 atoms 98.9% CPU use with 16 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -5903.37536579788 -265756.105815893 -265756.456677804 Force two-norm initial, final = 30709.753 20.768909 Force max component initial, final = 5964.5156 3.0568501 Final line search alpha, max atom move = 0.0014920277 0.004560905 Iterations, force evaluations = 1000 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9305 | 17.296 | 24.796 | 175.3 | 55.80 Bond | 0.005933 | 0.058026 | 0.085849 | 12.3 | 0.19 Kspace | 4.206 | 11.752 | 24.194 | 213.9 | 37.91 Neigh | 0.86461 | 0.866 | 0.86758 | 0.1 | 2.79 Comm | 0.74375 | 0.8356 | 0.88529 | 5.9 | 2.70 Output | 0.0044247 | 0.0044375 | 0.0045755 | 0.1 | 0.01 Modify | 0.0038115 | 0.0052116 | 0.0069156 | 1.3 | 0.02 Other | | 0.18 | | | 0.58 Nlocal: 654.25 ave 836 max 342 min Histogram: 4 0 0 0 0 0 1 3 5 3 Nghost: 8652.38 ave 10324 max 7152 min Histogram: 4 0 0 3 3 2 0 0 0 4 Neighs: 329894 ave 478707 max 97836 min Histogram: 4 0 0 0 0 1 3 0 6 2 Total # of neighbors = 5278300 Ave neighs/atom = 504.23194 Ave special neighs/atom = 1.6709973 Neighbor list builds = 64 Dangerous builds = 7 undump sci unfix 2_2_fixed log 2.3_Velocities.out