#------------------------------------------------------------------------------- # 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) = 0.25881757 grid = 36 36 72 stencil order = 5 estimated absolute RMS force accuracy = 0.0028926595 estimated relative force accuracy = 8.7111581e-06 using double precision KISS FFT 3d grid and FFT values/proc = 10000 3888 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 = 14 ghost atom cutoff = 14 binsize = 7, bins = 6 6 17 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) = 12.88 | 13.75 | 14.85 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 0 110.42001 3233.8922 12854.739 188868.32 1.5677036 -12699.743 -12338.959 -13525.514 20.52815 395.76761 -82.55547 -487987.25 40.919 40.919 112.8 1.5707963 1.5707963 1.5707963 6.8212103e-13 1.9184654e-12 -1.3216095e-12 100 26.208364 102.741 -5984.3462 188868.32 1.5677036 5684.6676 5784.2948 6484.0762 -15.377329 30.331504 -88.52444 -500038.64 40.919 40.919 112.8 1.5707963 1.5707963 1.5707963 -1.1439738e-12 -3.9257486e-13 -4.5830006e-13 200 19.945955 63.758265 -6060.3738 188868.32 1.5677036 5550.4672 5782.3587 6848.2956 56.312562 118.98711 -25.875226 -500458.3 40.919 40.919 112.8 1.5707963 1.5707963 1.5707963 1.0942358e-12 -9.2104102e-13 2.3359092e-13 300 9.7754025 43.961882 -5983.2494 188868.32 1.5677036 5489.7799 5727.71 6732.2583 50.394359 155.70864 -31.938844 -500597.5 40.919 40.919 112.8 1.5707963 1.5707963 1.5707963 -3.0802028e-12 9.3347552e-13 -1.0444978e-12 400 4.1776736 24.710476 -5935.5484 188868.32 1.5677036 5434.881 5689.0284 6682.7357 -8.6496989 148.93461 -17.349586 -500679.74 40.919 40.919 112.8 1.5707963 1.5707963 1.5707963 -7.1054274e-13 -1.7170709e-12 -1.7510438e-12 500 2.0776323 12.998275 -5920.0607 188868.32 1.5677036 5417.3627 5672.0899 6670.7295 0.17725409 114.24462 -21.053105 -500708.41 40.919 40.919 112.8 1.5707963 1.5707963 1.5707963 3.4849901e-12 -8.4587892e-13 -1.3768986e-12 600 3.6553877 16.653396 -5946.8541 188868.32 1.5677036 5456.6987 5686.9502 6696.9135 10.317956 96.425259 -19.136 -500729.97 40.919 40.919 112.8 1.5707963 1.5707963 1.5707963 -1.7021939e-12 -2.8910208e-13 -3.8014036e-13 700 1.7580234 7.187319 -5950.084 188868.32 1.5677036 5465.2962 5669.989 6714.9667 5.2951185 93.856839 -0.63328559 -500742.5 40.919 40.919 112.8 1.5707963 1.5707963 1.5707963 8.3644203e-13 1.8455237e-12 -1.7392754e-12 800 4.2746062 13.396179 -5952.7479 188868.32 1.5677036 5475.9507 5651.4625 6730.8303 -33.414278 61.202747 -3.2073476 -500746.06 40.919 40.919 112.8 1.5707963 1.5707963 1.5707963 -5.5666582e-13 1.3233858e-12 -1.1795009e-12 900 2.1913169 9.1701963 -5951.4324 188868.32 1.5677036 5466.3177 5666.0122 6721.9673 -48.998667 53.400984 11.301433 -500757.77 40.919 40.919 112.8 1.5707963 1.5707963 1.5707963 -2.4202862e-14 -2.6540992e-12 2.0290436e-12 1000 2.0710495 11.680012 -5929.2671 188868.32 1.5677036 5434.5504 5689.0512 6664.1998 -20.940513 60.077088 7.5695325 -500766.98 40.919 40.919 112.8 1.5707963 1.5707963 1.5707963 -8.0924156e-13 8.4598994e-13 -1.5571988e-12 Loop time of 20.4325 on 32 procs for 1000 steps with 12701 atoms 98.4% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -487987.253162151 -500766.895266557 -500766.979832163 Force two-norm initial, final = 3233.8922 11.680012 Force max component initial, final = 110.42001 2.0710495 Final line search alpha, max atom move = 0.0020104973 0.0041638394 Iterations, force evaluations = 1000 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7489 | 8.3561 | 15.397 | 172.9 | 40.90 Bond | 0.0018372 | 0.028346 | 0.056621 | 13.6 | 0.14 Kspace | 3.8748 | 10.985 | 16.643 | 152.7 | 53.76 Neigh | 0.22316 | 0.22473 | 0.22799 | 0.3 | 1.10 Comm | 0.47676 | 0.64597 | 0.73908 | 11.6 | 3.16 Output | 0.0070232 | 0.0070322 | 0.0071847 | 0.0 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1849 | | | 0.90 Nlocal: 396.906 ave 581 max 230 min Histogram: 12 3 1 0 0 0 2 2 3 9 Nghost: 6310.09 ave 8852 max 3928 min Histogram: 8 0 4 1 3 4 1 3 4 4 Neighs: 172726 ave 318092 max 52424 min Histogram: 12 0 2 2 3 1 0 0 2 10 Total # of neighbors = 5527238 Ave neighs/atom = 435.18132 Ave special neighs/atom = 1.3564286 Neighbor list builds = 25 Dangerous builds = 0 undump sci log 2.3_Velocities.out