#------------------------------------------------------------------------------- # 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) = 0.30192074 grid = 27 27 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0037881537 estimated relative force accuracy = 1.1407912e-05 using double precision KISS FFT 3d grid and FFT values/proc = 5200 1458 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 = 12 ghost atom cutoff = 12 binsize = 6, bins = 5 5 12 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) = 9.83 | 9.859 | 9.885 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 1302.438 7686.4542 -24094.943 59830.193 1.0000033 27236.909 24605.218 20442.702 -1955.2214 2709.0769 959.17293 28655.778 30 30 66.477992 1.5707963 1.5707963 1.5707963 -6.2527761e-13 -1.1937118e-12 -3.0695446e-12 100 59.235697 247.72646 -5995.2803 59830.193 1.0000033 5864.7394 5906.1804 6214.9211 -31.083135 187.09112 -162.55157 -25201.989 30 30 66.477992 1.5707963 1.5707963 1.5707963 3.5527137e-14 2.9132252e-13 1.2985168e-12 200 19.007676 117.00334 -5104.6239 59830.193 1.0000033 5017.7283 4983.1121 5313.0314 183.13271 335.77033 -57.658908 -27175.094 30 30 66.477992 1.5707963 1.5707963 1.5707963 4.2632564e-14 1.3358203e-12 -3.6859404e-13 300 32.129496 98.907756 -5289.8344 59830.193 1.0000033 5089.0425 5472.5017 5307.9591 329.03275 491.56015 -126.65737 -27721.321 30 30 66.477992 1.5707963 1.5707963 1.5707963 2.5330849e-12 -6.2527761e-13 -2.5757174e-13 400 10.315136 49.000214 -4928.2233 59830.193 1.0000033 4694.8524 5148.2288 4941.5887 330.50025 282.71772 48.194929 -27969.285 30 30 66.477992 1.5707963 1.5707963 1.5707963 1.3145041e-13 -8.7219121e-13 -6.0040861e-13 500 3.3511534 21.861744 -4991.4774 59830.193 1.0000033 4794.729 5228.379 4951.3241 260.04056 104.22184 -96.323535 -28100.961 30 30 66.477992 1.5707963 1.5707963 1.5707963 1.3029577e-12 1.4033219e-13 -1.3855583e-12 600 4.7609812 19.745657 -5025.9735 59830.193 1.0000033 4771.2677 5330.5567 4976.0963 229.473 20.939131 -105.29785 -28169.945 30 30 66.477992 1.5707963 1.5707963 1.5707963 5.6088467e-13 1.3200552e-12 8.0024876e-13 700 4.6698461 24.324775 -5192.0704 59830.193 1.0000033 4924.0766 5460.5754 5191.5592 279.40091 -14.43445 -139.05398 -28215.024 30 30 66.477992 1.5707963 1.5707963 1.5707963 6.0751404e-13 3.0642155e-14 4.505285e-13 800 2.7717626 22.616962 -5212.3414 59830.193 1.0000033 4888.3023 5477.6642 5271.0577 172.31322 -46.212451 -127.19747 -28255.176 30 30 66.477992 1.5707963 1.5707963 1.5707963 8.1268325e-13 -1.2723156e-12 8.9794838e-13 900 2.3555288 17.706673 -5240.1036 59830.193 1.0000033 4888.686 5500.7346 5330.8901 129.1783 -91.737317 -71.215822 -28279.556 30 30 66.477992 1.5707963 1.5707963 1.5707963 1.4694912e-12 6.2549965e-13 1.9806379e-13 1000 3.1962816 10.833746 -5229.9029 59830.193 1.0000033 4877.411 5510.0845 5302.2132 126.52812 -51.817987 -34.738056 -28299.598 30 30 66.477992 1.5707963 1.5707963 1.5707963 8.5353946e-13 3.4106051e-13 -1.2523316e-12 Loop time of 8.01552 on 32 procs for 1000 steps with 6000 atoms 98.9% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 28655.777784259 -28299.4589963256 -28299.5981425866 Force two-norm initial, final = 7686.4542 10.833746 Force max component initial, final = 1302.438 3.1962816 Final line search alpha, max atom move = 0.0018797227 0.0060081232 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9276 | 3.7244 | 4.1604 | 13.4 | 46.46 Bond | 0.016866 | 0.020762 | 0.023001 | 0.8 | 0.26 Kspace | 3.0403 | 3.4704 | 4.2694 | 13.9 | 43.30 Neigh | 0.095987 | 0.096357 | 0.096733 | 0.1 | 1.20 Comm | 0.58253 | 0.59815 | 0.61536 | 1.0 | 7.46 Output | 0.004643 | 0.0046513 | 0.0048241 | 0.0 | 0.06 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1008 | | | 1.26 Nlocal: 187.5 ave 207 max 158 min Histogram: 1 1 1 1 2 9 9 4 2 2 Nghost: 4704.56 ave 4834 max 4580 min Histogram: 2 3 4 2 5 5 5 3 1 2 Neighs: 67990.1 ave 79764 max 52892 min Histogram: 2 0 1 1 7 8 4 6 2 1 Total # of neighbors = 2175682 Ave neighs/atom = 362.61367 Ave special neighs/atom = 2 Neighbor list builds = 36 Dangerous builds = 0 undump sci log 2.3_Velocities.out