#------------------------------------------------------------------------------- # 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) fix 2_2_1 all box/relax x 0.987 y 0.987 z 0.987 couple none vmax 0.01 dilate all 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 = 0.0008 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.34435248 grid = 12 12 27 stencil order = 5 estimated absolute RMS force accuracy = 0.0015842633 estimated relative force accuracy = 4.7709617e-06 using double precision KISS FFT 3d grid and FFT values/proc = 2730 288 generated 0 of 10 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 = 3 2 5 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/tri stencil: half/bin/3d/tri bin: standard Per MPI rank memory allocation (min/avg/max) = 11.93 | 12.04 | 12.29 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 78.432622 725.6942 -43897.957 1719.0835 1.7654279 44176.715 66628.248 20888.908 -0.047342945 33132.86 0.26193689 -5870.5308 9.975 7.186 24.267 1.5707963 1.7240362 1.5707963 -1.7053026e-13 8.8817842e-14 -2.8421709e-14 100 3.6620468 21.095264 943.27252 1563.2717 1.9413887 -631.84029 -1579.7979 -618.17935 52.71546 2560.0595 -60.500312 -6513.5407 9.6764779 6.7699154 24.146442 1.5707963 1.7240362 1.5707963 -1.3899992e-13 -2.0072832e-13 -1.0669243e-13 200 3.7333319 19.897737 395.11499 1599.4243 1.8975065 -556.87821 -551.96893 -76.497825 -205.53666 259.46457 184.9007 -6524.4217 9.8081587 6.5887609 25.043308 1.5707963 1.7240362 1.5707963 9.6811448e-14 1.8474111e-13 1.9784174e-13 300 2.0081103 8.3218344 148.53205 1605.3967 1.8904473 -747.40112 -119.70801 421.51297 -55.559613 -1239.6898 140.55769 -6527.7905 9.7867308 6.5283774 25.424869 1.5707963 1.7240362 1.5707963 1.1599055e-13 -2.3181457e-13 3.0242475e-13 400 0.73903526 3.7786211 228.45538 1601.8028 1.8946889 -199.80613 -131.35033 -354.20967 15.727221 -1248.9188 33.327485 -6528.885 9.7530472 6.5130311 25.515543 1.5707963 1.7240362 1.5707963 6.0840222e-14 1.8751667e-13 -1.9217961e-13 500 0.59050575 3.4261481 287.48817 1598.043 1.8991467 -57.299583 -438.2982 -366.86672 18.605359 -1954.9799 10.743146 -6529.7874 9.72799 6.4926075 25.601501 1.5707963 1.7240362 1.5707963 2.4263924e-13 -1.2867485e-13 2.1849189e-13 600 0.24785657 1.4057556 -25.238414 1599.1476 1.8978348 43.546946 -3.6168079 35.785104 -5.7467514 -2304.3693 -6.6333351 -6529.9826 9.7233333 6.4847424 25.662555 1.5707963 1.7240362 1.5707963 2.9337643e-14 -8.9865615e-14 -2.1793678e-13 664 0.12711272 0.81259392 -6.6373869 1599.8439 1.8970089 16.089174 12.25634 -8.4333536 -3.5376769 -2300.8883 -2.4908373 -6529.994 9.7258443 6.4826089 25.675547 1.5707963 1.7240362 1.5707963 1.3899992e-13 -1.6137092e-13 -4.8309967e-13 WARNING: Bond/angle/dihedral extent > half of periodic box length (../domain.cpp:935) Loop time of 0.987677 on 22 procs for 664 steps with 192 atoms 99.0% CPU use with 22 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -5870.5307638573 -6529.99265796996 -6529.99575453708 Force two-norm initial, final = 2195.0224 0.9856837 Force max component initial, final = 1670.4662 0.40862944 Final line search alpha, max atom move = 2.764857e-05 1.129802e-05 Iterations, force evaluations = 664 1401 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.084809 | 0.15093 | 0.19834 | 8.5 | 15.28 Bond | 0.0015628 | 0.0022905 | 0.0032712 | 1.1 | 0.23 Kspace | 0.37695 | 0.42931 | 0.49393 | 5.4 | 43.47 Neigh | 0.0039826 | 0.0040789 | 0.0042917 | 0.1 | 0.41 Comm | 0.15836 | 0.17345 | 0.18113 | 1.4 | 17.56 Output | 0.00085544 | 0.00086129 | 0.00091292 | 0.0 | 0.09 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2267 | | | 22.96 Nlocal: 8.72727 ave 11 max 5 min Histogram: 3 2 0 1 0 4 0 0 6 6 Nghost: 2528.64 ave 2546 max 2525 min Histogram: 12 5 3 0 0 0 0 0 0 2 Neighs: 3320.73 ave 4306 max 1895 min Histogram: 3 2 0 1 4 0 0 3 3 6 Total # of neighbors = 73056 Ave neighs/atom = 380.5 Ave special neighs/atom = 2.3333333 Neighbor list builds = 16 Dangerous builds = 5 undump sci unfix 2_2_1 log 2.3_Minimization.out