#------------------------------------------------------------------------------- # 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 3000 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 3000 10000 PPPM initialization ... WARNING: System is not charge neutral, net charge = 0.044 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25972621 grid = 30 40 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0029091964 estimated relative force accuracy = 8.7609584e-06 using double precision KISS FFT 3d grid and FFT values/proc = 8228 2400 generated 0 of 28 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 7 13 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) = 13.33 | 13.87 | 14.35 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 0 187.70802 3228.8207 356073.11 142807.9 1.3823791 -338887.72 -358142.3 -371189.32 -6969.924 2278.8571 2031.4013 -175606.54 33.78995 48.916 86.4 1.5707963 1.5707963 1.5707963 0.0098970986 -0.73593013 -0.22188954 100 17.269315 94.636788 331927.68 142807.9 1.3823791 -314673.57 -334399.05 -346710.43 -7091.7676 2373.3969 1859.6999 -186792.18 33.78995 48.916 86.4 1.5707963 1.5707963 1.5707963 8.1518106 -8.9358362 21.962426 200 25.081476 58.133274 332213.22 142807.9 1.3823791 -315096.72 -334611.08 -346931.87 -7204.1776 2409.2424 1850.7967 -187218.09 33.78995 48.916 86.4 1.5707963 1.5707963 1.5707963 20.925695 -1.3668084 -11.344653 300 3.7493153 31.290274 332343.2 142807.9 1.3823791 -315251.32 -334668.51 -347109.76 -7087.5733 2404.6543 1853.971 -187373.16 33.78995 48.916 86.4 1.5707963 1.5707963 1.5707963 4.4127187 -11.489679 -21.826497 400 5.2677135 26.277552 332505.77 142807.9 1.3823791 -315435.41 -334786.59 -347295.3 -7080.7034 2445.0557 1889.8996 -187452.84 33.78995 48.916 86.4 1.5707963 1.5707963 1.5707963 8.3662047 -18.738957 -26.813078 500 3.4704736 27.912796 332556.64 142807.9 1.3823791 -315528.8 -334783.19 -347357.92 -7029.1033 2467.3643 1864.1105 -187534.35 33.78995 48.916 86.4 1.5707963 1.5707963 1.5707963 10.04483 -21.459696 -21.967496 600 3.2651727 24.204136 332663.98 142807.9 1.3823791 -315664.72 -334837.66 -347489.55 -7088.3966 2488.4252 1902.7205 -187585.19 33.78995 48.916 86.4 1.5707963 1.5707963 1.5707963 9.7866183 -11.778937 -23.458259 700 2.0758348 17.995476 332674.96 142807.9 1.3823791 -315692.52 -334864.21 -347468.15 -7066.303 2503.6991 1908.3897 -187620.29 33.78995 48.916 86.4 1.5707963 1.5707963 1.5707963 6.3654448 -12.226545 -19.904781 800 3.8505186 15.308322 332717.1 142807.9 1.3823791 -315748.1 -334918.8 -347484.39 -7083.568 2512.2105 1904.0256 -187656.52 33.78995 48.916 86.4 1.5707963 1.5707963 1.5707963 11.223568 -12.543346 -10.043568 900 0.80015146 5.6296156 332735.23 142807.9 1.3823791 -315791.8 -334928.22 -347485.68 -7071.4097 2521.047 1900.6317 -187670.98 33.78995 48.916 86.4 1.5707963 1.5707963 1.5707963 8.4183591 -3.1688146 -9.0521984 1000 1.4264838 9.3728056 332750.63 142807.9 1.3823791 -315801.54 -334933.9 -347516.43 -7044.8431 2510.7644 1897.9829 -187674.12 33.78995 48.916 86.4 1.5707963 1.5707963 1.5707963 9.0957385 -5.995221 -7.0591832 1100 1.5829199 10.144317 332751.48 142807.9 1.3823791 -315792.29 -334947.24 -347514.9 -7046.3717 2498.1623 1885.9425 -187681.6 33.78995 48.916 86.4 1.5707963 1.5707963 1.5707963 7.4587046 -3.1553155 -0.99819589 1200 1.1801182 7.2867586 332744.53 142807.9 1.3823791 -315793.66 -334940.83 -347499.12 -7047.4296 2499.8871 1882.0125 -187692.01 33.78995 48.916 86.4 1.5707963 1.5707963 1.5707963 8.3704008 1.9038755 -4.9260582 1300 0.14546628 1.5358041 332749.95 142807.9 1.3823791 -315799.29 -334942.54 -347508.03 -7048.0601 2499.3468 1879.9391 -187693.74 33.78995 48.916 86.4 1.5707963 1.5707963 1.5707963 6.6827182 -0.65438107 -3.3723239 1359 0.12748853 0.98378348 332752.02 142807.9 1.3823791 -315800.23 -334944.26 -347511.57 -7046.9907 2501.3764 1879.9986 -187693.81 33.78995 48.916 86.4 1.5707963 1.5707963 1.5707963 6.6893242 -0.6701575 -3.5517527 Loop time of 27.6566 on 32 procs for 1359 steps with 13738 atoms 98.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -175606.540429416 -187693.80246041 -187693.806211013 Force two-norm initial, final = 3228.8207 0.98378348 Force max component initial, final = 187.70802 0.12748853 Final line search alpha, max atom move = 0.0016471574 0.00020999367 Iterations, force evaluations = 1359 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.674 | 14.748 | 20.933 | 82.7 | 53.33 Bond | 0.043729 | 0.055739 | 0.07448 | 3.7 | 0.20 Kspace | 4.7306 | 10.952 | 14.032 | 96.4 | 39.60 Neigh | 0.36054 | 0.36153 | 0.36266 | 0.1 | 1.31 Comm | 1.2506 | 1.3054 | 1.3639 | 3.2 | 4.72 Output | 0.0071926 | 0.0072087 | 0.0074021 | 0.0 | 0.03 Modify | 0.0034267 | 0.0062292 | 0.009778 | 2.2 | 0.02 Other | | 0.2198 | | | 0.79 Nlocal: 429.312 ave 524 max 370 min Histogram: 5 9 6 2 2 0 0 0 0 8 Nghost: 8174.59 ave 8421 max 7791 min Histogram: 5 3 0 0 0 0 10 6 0 8 Neighs: 239387 ave 343516 max 190185 min Histogram: 12 8 2 2 0 0 0 0 3 5 Total # of neighbors = 7660390 Ave neighs/atom = 557.60591 Ave special neighs/atom = 1.8702868 Neighbor list builds = 39 Dangerous builds = 0 undump sci unfix 2_2_fixed log 2.3_Velocities.out