#------------------------------------------------------------------------------- # 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) = 0.22644817 grid = 20 20 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0036818993 estimated relative force accuracy = 1.108793e-05 using double precision KISS FFT 3d grid and FFT values/proc = 3757 800 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 = 15 ghost atom cutoff = 15 binsize = 7.5, bins = 4 4 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) = 8.368 | 9.992 | 11.21 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 1321.9138 6681.4446 -33782.7 119700 0.49983619 32178.617 32274.403 36895.079 -1600.8256 1494.0756 -485.05945 -5132.1997 30 30 133 1.5707963 1.5707963 1.5707963 1.7053026e-12 2.9558578e-12 2.9416469e-12 100 49.867873 136.36347 -3326.4494 119700 0.49983619 3515.4576 3436.5206 3027.3701 -30.604273 87.467466 -38.952066 -27493.099 30 30 133 1.5707963 1.5707963 1.5707963 -9.3791641e-13 6.0396133e-14 2.6290081e-12 200 25.001574 72.89926 -2884.5809 119700 0.49983619 3180.976 3191.7923 2280.9744 -58.731956 162.38789 -123.8151 -28047.907 30 30 133 1.5707963 1.5707963 1.5707963 1.5099033e-13 2.0428104e-12 -2.6556535e-12 300 9.863183 42.028219 -2422.9843 119700 0.49983619 2753.5323 2881.3331 1634.0874 -42.191401 114.9707 -153.88703 -28280.226 30 30 133 1.5707963 1.5707963 1.5707963 9.3969277e-13 3.0526692e-12 -6.750156e-13 400 4.390985 21.561215 -2193.1694 119700 0.49983619 2636.7187 2640.6108 1302.1786 -45.638562 113.02843 -112.67877 -28408.347 30 30 133 1.5707963 1.5707963 1.5707963 1.1413093e-12 6.0218497e-13 1.2381207e-12 500 6.3648199 17.790971 -2050.1218 119700 0.49983619 2553.832 2526.3 1070.2336 -83.656074 96.009129 -125.78121 -28476.97 30 30 133 1.5707963 1.5707963 1.5707963 1.5685231e-12 -1.2319035e-12 -1.2718715e-12 600 3.6219278 17.068177 -1802.0945 119700 0.49983619 2402.5608 2295.1788 708.54399 -90.98455 56.136108 -117.955 -28518.798 30 30 133 1.5707963 1.5707963 1.5707963 -2.5646152e-13 -8.970602e-13 4.9826809e-13 700 3.9288701 16.998959 -1696.1511 119700 0.49983619 2298.5704 2199.2826 590.60029 -59.49872 45.803712 -99.881658 -28550.175 30 30 133 1.5707963 1.5707963 1.5707963 4.2699178e-13 -2.5291991e-12 8.7707619e-13 800 3.8758302 17.984103 -1638.1633 119700 0.49983619 2266.977 2129.2842 518.22878 -53.662216 46.267179 -81.611709 -28573.389 30 30 133 1.5707963 1.5707963 1.5707963 -4.8927529e-13 1.0409451e-12 -8.2467366e-13 900 1.3787382 7.6119863 -1546.5918 119700 0.49983619 2202.7631 2041.9006 395.11176 -54.863141 46.0092 -87.902941 -28583.455 30 30 133 1.5707963 1.5707963 1.5707963 2.5762725e-13 9.7433173e-13 2.4351632e-12 1000 1.547348 10.997484 -1443.7972 119700 0.49983619 2130.0824 1933.1591 268.15014 -53.775159 45.108207 -103.59834 -28601.501 30 30 133 1.5707963 1.5707963 1.5707963 7.4740214e-13 -1.2063683e-12 -9.8143715e-13 Loop time of 19.0103 on 32 procs for 1000 steps with 6000 atoms 98.3% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -5132.1997027833 -28601.2705337398 -28601.5007572507 Force two-norm initial, final = 6681.4446 10.997484 Force max component initial, final = 1321.9138 1.547348 Final line search alpha, max atom move = 0.0013462896 0.0020831786 Iterations, force evaluations = 1000 1935 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00063888 | 6.8243 | 16.378 | 267.0 | 35.90 Bond | 0.0010299 | 0.019529 | 0.042929 | 13.0 | 0.10 Kspace | 1.7943 | 11.461 | 18.472 | 208.8 | 60.29 Neigh | 0.22551 | 0.22995 | 0.23885 | 1.1 | 1.21 Comm | 0.0080089 | 0.27513 | 0.45028 | 33.7 | 1.45 Output | 0.0058575 | 0.0058661 | 0.0060155 | 0.0 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1948 | | | 1.02 Nlocal: 187.5 ave 432 max 0 min Histogram: 16 0 0 0 0 0 1 3 4 8 Nghost: 4601.34 ave 9924 max 0 min Histogram: 8 0 8 0 0 4 4 0 0 8 Neighs: 131861 ave 329363 max 0 min Histogram: 16 0 0 0 0 4 1 3 0 8 Total # of neighbors = 4219561 Ave neighs/atom = 703.26017 Ave special neighs/atom = 2 Neighbor list builds = 29 Dangerous builds = 0 undump sci log 2.3_Velocities.out