#------------------------------------------------------------------------------- # 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 ... WARNING: System is not charge neutral, net charge = 0.0206 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.32401104 grid = 40 40 72 stencil order = 5 estimated absolute RMS force accuracy = 0.0030169454 estimated relative force accuracy = 9.0854414e-06 using double precision KISS FFT 3d grid and FFT values/proc = 11664 4800 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 = 11.5 ghost atom cutoff = 11.5 binsize = 5.75, bins = 7 7 15 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) = 11.7 | 13.16 | 13.98 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 31.862536 662.58745 -2997.3787 132862.01 0.91376787 3057.1528 3521.1052 2413.878 186.87351 222.82477 -486.03633 -163335.76 40 40 83.038756 1.5707963 1.5707963 1.5707963 -1.2221335e-12 1.3358203e-12 1.438849e-12 100 11.962177 114.25631 -574.36099 132862.01 0.91376787 807.52957 850.57692 64.976476 105.00956 -44.019371 -286.90743 -168878.9 40 40 83.038756 1.5707963 1.5707963 1.5707963 3.0375702e-13 -1.2523316e-12 -1.0658141e-12 200 18.781058 62.838916 -327.11986 132862.01 0.91376787 425.38068 521.66069 34.318219 -12.466412 17.655715 -328.75004 -169422.86 40 40 83.038756 1.5707963 1.5707963 1.5707963 2.7551295e-12 2.165379e-12 -2.4362734e-12 300 4.6594314 41.622402 -457.93003 132862.01 0.91376787 594.77825 657.31533 121.6965 -93.421348 104.09226 -266.01615 -169683.02 40 40 83.038756 1.5707963 1.5707963 1.5707963 5.719869e-13 -1.6999735e-12 -1.2774226e-12 400 3.5762001 26.593535 -422.24139 132862.01 0.91376787 532.58788 560.48817 173.64812 -55.087736 62.865746 -250.87929 -169774.94 40 40 83.038756 1.5707963 1.5707963 1.5707963 -9.8188124e-13 2.9045655e-12 1.2387869e-12 500 6.3960685 31.436109 -317.85364 132862.01 0.91376787 419.0367 375.31144 159.21278 43.087087 8.9825467 -225.67071 -169846.41 40 40 83.038756 1.5707963 1.5707963 1.5707963 1.0915713e-12 7.3585582e-13 -1.9237945e-12 600 3.408824 20.196583 -326.11818 132862.01 0.91376787 399.39073 283.19475 295.76907 53.64215 -2.7539509 -175.76218 -169905 40 40 83.038756 1.5707963 1.5707963 1.5707963 -8.1934459e-13 -9.876544e-13 -1.135092e-12 700 1.9775826 16.051113 -316.84717 132862.01 0.91376787 389.96654 262.17263 298.40234 24.690964 44.556254 -139.62249 -169931.93 40 40 83.038756 1.5707963 1.5707963 1.5707963 -1.0332846e-12 4.569678e-13 -2.264855e-14 800 2.6819785 14.289364 -346.24886 132862.01 0.91376787 418.90045 313.30954 306.53658 32.687617 53.491271 -129.74941 -169962.51 40 40 83.038756 1.5707963 1.5707963 1.5707963 1.9784174e-13 -5.0737192e-13 -2.3414604e-12 900 3.9777353 16.756915 -367.69451 132862.01 0.91376787 437.25649 373.76186 292.06518 38.528991 54.871341 -128.10743 -169984.04 40 40 83.038756 1.5707963 1.5707963 1.5707963 -2.220446e-13 4.3280934e-12 -2.1961322e-12 1000 2.3005794 9.8363839 -377.10017 132862.01 0.91376787 422.0051 368.72573 340.56969 33.830874 61.500288 -129.7695 -169994.13 40 40 83.038756 1.5707963 1.5707963 1.5707963 -4.2836845e-12 -2.6326719e-12 4.8916426e-13 Loop time of 12.5729 on 32 procs for 1000 steps with 9101 atoms 98.5% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -163335.759840349 -169994.056770962 -169994.132482833 Force two-norm initial, final = 662.58745 9.8363839 Force max component initial, final = 31.862536 2.3005794 Final line search alpha, max atom move = 0.001690895 0.003890038 Iterations, force evaluations = 1000 1829 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001499 | 4.1558 | 7.4576 | 145.3 | 33.05 Bond | 0.0020168 | 0.027867 | 0.042969 | 9.5 | 0.22 Kspace | 4.1993 | 7.5337 | 11.75 | 109.2 | 59.92 Neigh | 0.20038 | 0.20132 | 0.20256 | 0.1 | 1.60 Comm | 0.26469 | 0.47562 | 0.56655 | 16.1 | 3.78 Output | 0.0059705 | 0.0059799 | 0.0061503 | 0.0 | 0.05 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1726 | | | 1.37 Nlocal: 284.406 ave 457 max 0 min Histogram: 8 0 0 3 1 0 0 2 3 15 Nghost: 3921.06 ave 5996 max 1058 min Histogram: 4 4 0 4 1 3 0 4 3 9 Neighs: 86396.3 ave 158138 max 0 min Histogram: 8 4 0 0 0 0 3 5 5 7 Total # of neighbors = 2764681 Ave neighs/atom = 303.77772 Ave special neighs/atom = 1.8929788 Neighbor list builds = 31 Dangerous builds = 0 undump sci log 2.3_Minimization.out