#------------------------------------------------------------------------------- # 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) = 0.25440157 grid = 30 30 45 stencil order = 5 estimated absolute RMS force accuracy = 0.0035463792 estimated relative force accuracy = 1.0679816e-05 using double precision KISS FFT 3d grid and FFT values/proc = 5544 1800 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 10 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) = 13.07 | 13.14 | 13.33 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 1713.4421 7853.7737 -67396.812 103936.66 1.1680675 66651.562 66807.022 68731.852 -1340.6519 1658.7237 -1380.9606 -140701.41 38.8222 38.2464 70 1.5707963 1.5707963 1.5707963 2.8421709e-12 -8.5265128e-14 3.6948222e-12 100 29.433097 113.23057 -7299.9386 103936.66 1.1680675 7501.5439 7475.6196 6922.6523 70.618508 -114.50389 36.040511 -170123.56 38.8222 38.2464 70 1.5707963 1.5707963 1.5707963 -1.3145041e-13 -1.2452261e-12 -1.6697754e-12 200 24.807817 56.554411 -6336.6099 103936.66 1.1680675 6800.3648 6728.9068 5480.5581 29.84209 -113.42257 13.156922 -170592.11 38.8222 38.2464 70 1.5707963 1.5707963 1.5707963 -7.780443e-13 1.2079227e-13 4.1406878e-12 300 12.299103 38.638782 -5644.6039 103936.66 1.1680675 6255.6729 6218.0953 4460.0435 79.627933 -121.39883 31.040858 -170775.17 38.8222 38.2464 70 1.5707963 1.5707963 1.5707963 3.31557e-12 7.4251716e-13 -2.8155256e-12 400 7.2446597 32.364803 -4896.6788 103936.66 1.1680675 5680.5489 5672.1945 3337.2931 47.246697 -113.45383 58.434021 -170877.49 38.8222 38.2464 70 1.5707963 1.5707963 1.5707963 -1.5205615e-12 9.547918e-13 -1.4206414e-12 500 4.5887669 32.420132 -4266.2442 103936.66 1.1680675 5179.4724 5251.6311 2367.629 -16.099809 -107.24759 43.122629 -170948.31 38.8222 38.2464 70 1.5707963 1.5707963 1.5707963 -2.9087843e-13 -3.0038194e-12 1.1590728e-13 600 2.017906 17.119739 -3791.0307 103936.66 1.1680675 4817.7073 4860.8904 1694.4944 10.919933 -103.11452 28.566347 -170995.53 38.8222 38.2464 70 1.5707963 1.5707963 1.5707963 1.3153922e-12 1.9007018e-13 2.2426505e-13 700 3.9242888 17.738277 -3459.8034 103936.66 1.1680675 4559.989 4590.1793 1229.2419 65.696033 -63.364017 -9.2122262 -171015.94 38.8222 38.2464 70 1.5707963 1.5707963 1.5707963 3.2889247e-12 1.3100632e-13 -2.3669955e-12 800 2.7154044 14.494815 -3169.952 103936.66 1.1680675 4302.8245 4316.2709 890.76046 104.78692 -24.373992 -25.436132 -171044.8 38.8222 38.2464 70 1.5707963 1.5707963 1.5707963 1.8087754e-12 9.9475983e-14 1.67244e-12 900 3.1612526 14.701835 -3122.5392 103936.66 1.1680675 4296.5817 4247.2644 823.77152 103.82829 2.0157406 -22.251985 -171067.54 38.8222 38.2464 70 1.5707963 1.5707963 1.5707963 1.1146639e-13 1.996181e-12 -1.513456e-12 1000 1.0798189 6.4486588 -3075.5841 103936.66 1.1680675 4235.5081 4196.4239 794.8204 111.86166 4.3267569 -27.896259 -171077.22 38.8222 38.2464 70 1.5707963 1.5707963 1.5707963 -2.0773938e-12 2.8301805e-12 -2.2362112e-12 Loop time of 11.6667 on 32 procs for 1000 steps with 9101 atoms 99.1% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -140701.409682246 -171077.16459434 -171077.221276275 Force two-norm initial, final = 7853.7737 6.4486588 Force max component initial, final = 1713.4421 1.0798189 Final line search alpha, max atom move = 0.0014923626 0.0016114813 Iterations, force evaluations = 1000 1681 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6637 | 6.8921 | 8.662 | 49.4 | 59.07 Bond | 0.020064 | 0.025513 | 0.030031 | 1.6 | 0.22 Kspace | 1.9561 | 3.7341 | 5.9626 | 67.4 | 32.01 Neigh | 0.13983 | 0.14058 | 0.14139 | 0.1 | 1.20 Comm | 0.73023 | 0.76715 | 0.78869 | 2.1 | 6.58 Output | 0.0053393 | 0.005347 | 0.0054853 | 0.0 | 0.05 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1019 | | | 0.87 Nlocal: 284.406 ave 336 max 227 min Histogram: 2 6 5 3 0 0 0 6 5 5 Nghost: 6971.56 ave 7639 max 6343 min Histogram: 16 0 0 0 0 0 0 0 7 9 Neighs: 148745 ave 196325 max 91995 min Histogram: 8 0 1 1 4 2 0 5 7 4 Total # of neighbors = 4759847 Ave neighs/atom = 523.00264 Ave special neighs/atom = 1.8929788 Neighbor list builds = 28 Dangerous builds = 0 undump sci log 2.3_Velocities.out