#------------------------------------------------------------------------------- # 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 ... using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.24720763 grid = 27 27 45 stencil order = 5 estimated absolute RMS force accuracy = 0.0033477167 estimated relative force accuracy = 1.0081549e-05 using double precision KISS FFT 3d grid and FFT values/proc = 4800 1458 generated 0 of 1 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 = 6 6 12 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) = 8.528 | 9.891 | 11.1 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 74.042332 2151.0444 12522.337 119945.8 0.49881188 -12678.337 -12260.62 -12628.054 -203.43494 85.364939 21.254844 -20559.053 39.11171 39.11171 78.41 1.5707963 1.5707963 1.5707963 -8.5265128e-13 9.876544e-13 -5.1159077e-13 100 14.308835 86.874821 -3403.1335 119945.8 0.49881188 3769.026 3619.4451 2820.9294 88.906478 -49.941765 -37.867528 -27405.081 39.11171 39.11171 78.41 1.5707963 1.5707963 1.5707963 9.2548191e-13 -1.4939161e-12 -1.2008172e-12 200 10.778234 50.924417 -2688.7619 119945.8 0.49881188 3142.3492 2995.23 1928.7064 27.265295 -23.132997 -102.07763 -27914.423 39.11171 39.11171 78.41 1.5707963 1.5707963 1.5707963 1.0760282e-12 1.7177371e-12 -8.3844043e-13 300 9.4948663 31.81282 -2032.5641 119945.8 0.49881188 2610.8439 2541.6793 945.16907 17.158416 -18.455525 -72.912896 -28128.592 39.11171 39.11171 78.41 1.5707963 1.5707963 1.5707963 2.2037927e-12 -1.5827339e-12 -2.0321522e-12 400 8.179792 26.503028 -1685.9795 119945.8 0.49881188 2319.7747 2246.5687 491.59516 2.5028453 -44.96669 -37.108653 -28206.058 39.11171 39.11171 78.41 1.5707963 1.5707963 1.5707963 5.166978e-13 1.3815615e-12 3.6344261e-12 500 5.6266922 21.579008 -1454.5979 119945.8 0.49881188 2078.1403 2073.5651 212.08839 -22.41745 -58.286118 -35.352147 -28247.052 39.11171 39.11171 78.41 1.5707963 1.5707963 1.5707963 -2.0978774e-12 1.0844659e-12 -1.8829382e-13 600 6.8111491 25.9101 -1385.2357 119945.8 0.49881188 1979.4343 2038.9507 137.3221 -22.554626 -39.480863 -40.897765 -28269.161 39.11171 39.11171 78.41 1.5707963 1.5707963 1.5707963 -1.6661117e-12 -1.3655743e-12 1.6484591e-12 700 5.769334 18.286605 -1350.7037 119945.8 0.49881188 1935.1213 2022.9345 94.055154 -10.703798 -39.995953 -26.786347 -28296.769 39.11171 39.11171 78.41 1.5707963 1.5707963 1.5707963 1.224354e-12 -9.4013686e-13 2.1651569e-12 800 0.97666853 7.4247649 -1349.2564 119945.8 0.49881188 1930.5156 2017.6942 99.559314 -12.27194 -27.247215 -32.333311 -28306.911 39.11171 39.11171 78.41 1.5707963 1.5707963 1.5707963 1.0308421e-12 4.9338311e-13 5.102585e-13 900 1.6697721 9.0616684 -1333.9579 119945.8 0.49881188 1933.5673 1983.3504 84.956151 -29.142023 -29.292906 -45.533166 -28322.167 39.11171 39.11171 78.41 1.5707963 1.5707963 1.5707963 -7.2319928e-13 -2.0787816e-12 9.6683772e-13 1000 1.1463264 5.8502663 -1349.239 119945.8 0.49881188 1960.7285 1988.5081 98.480323 -16.900486 -22.291044 -49.796912 -28328.622 39.11171 39.11171 78.41 1.5707963 1.5707963 1.5707963 3.8857806e-14 -1.2065904e-12 6.0507155e-13 Loop time of 19.3377 on 32 procs for 1000 steps with 6000 atoms 98.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -20559.0533516318 -28328.6034912336 -28328.6217777877 Force two-norm initial, final = 2151.0444 5.8502663 Force max component initial, final = 74.042332 1.1463264 Final line search alpha, max atom move = 0.0024273718 0.0027825604 Iterations, force evaluations = 1000 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0010123 | 5.4955 | 14.514 | 246.5 | 28.42 Bond | 0.0013323 | 0.020084 | 0.042517 | 12.7 | 0.10 Kspace | 3.8141 | 12.905 | 18.529 | 162.3 | 66.74 Neigh | 0.25623 | 0.25756 | 0.26008 | 0.2 | 1.33 Comm | 0.14512 | 0.42041 | 0.58831 | 24.3 | 2.17 Output | 0.0073277 | 0.0073374 | 0.0075109 | 0.0 | 0.04 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2315 | | | 1.20 Nlocal: 187.5 ave 426 max 0 min Histogram: 16 0 0 0 0 0 3 1 0 12 Nghost: 4060.56 ave 7901 max 195 min Histogram: 8 0 0 4 4 2 6 0 0 8 Neighs: 101326 ave 270669 max 0 min Histogram: 16 0 0 0 4 0 4 0 1 7 Total # of neighbors = 3242431 Ave neighs/atom = 540.40517 Ave special neighs/atom = 2 Neighbor list builds = 27 Dangerous builds = 0 undump sci log 2.3_Velocities.out