#------------------------------------------------------------------------------- # 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) = 0.25348658 grid = 24 24 40 stencil order = 5 estimated absolute RMS force accuracy = 0.0030125684 estimated relative force accuracy = 9.0722602e-06 using double precision KISS FFT 3d grid and FFT values/proc = 4332 1152 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 = 14 ghost atom cutoff = 14 binsize = 7, bins = 5 5 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) = 9.841 | 10.19 | 10.29 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 1302.4329 7686.4547 -24094.686 59830.193 1.0000033 27236.679 24605.852 20441.526 -1955.7148 2708.7797 958.88624 28655.739 30 30 66.477992 1.5707963 1.5707963 1.5707963 -4.5474735e-13 7.9580786e-13 2.3874236e-12 100 89.929852 281.02651 -5753.9532 59830.193 1.0000033 5498.1082 5785.2741 5978.4774 29.68763 249.80691 -168.64333 -25270.363 30 30 66.477992 1.5707963 1.5707963 1.5707963 -1.0373924e-12 -1.7763568e-12 -4.7872817e-12 200 27.208368 109.08048 -4673.0259 59830.193 1.0000033 4617.3947 4500.0651 4901.618 108.0629 479.14564 -95.838307 -27124.887 30 30 66.477992 1.5707963 1.5707963 1.5707963 -2.0925484e-12 1.4921397e-13 -5.595524e-13 300 18.626432 54.410208 -4896.306 59830.193 1.0000033 4757.0692 4855.3564 5076.4925 215.71582 500.67202 -122.06652 -27654.544 30 30 66.477992 1.5707963 1.5707963 1.5707963 -1.9007018e-13 4.2632564e-13 9.015011e-13 400 6.6010623 36.819749 -4952.095 59830.193 1.0000033 4775.8726 4772.4878 5307.9247 205.32542 193.6928 -234.42046 -27916.3 30 30 66.477992 1.5707963 1.5707963 1.5707963 1.4246382e-12 -1.7914559e-12 3.7045922e-12 500 5.4951881 48.155757 -5050.8829 59830.193 1.0000033 4826.7862 5085.2557 5240.6068 151.25829 131.52048 -207.45672 -28046.83 30 30 66.477992 1.5707963 1.5707963 1.5707963 6.6435746e-13 2.4797941e-12 1.1146639e-12 600 5.2786245 29.933279 -5051.6648 59830.193 1.0000033 4771.5557 5108.1407 5275.298 207.7614 136.27733 -299.96574 -28120.276 30 30 66.477992 1.5707963 1.5707963 1.5707963 -1.3375967e-12 -9.2209573e-13 2.001066e-12 700 4.3197609 25.689385 -5117.3307 59830.193 1.0000033 4863.9746 5179.5653 5308.4521 157.83448 130.37131 -260.81065 -28182.222 30 30 66.477992 1.5707963 1.5707963 1.5707963 4.4098059e-13 2.3583357e-12 -2.8022029e-13 800 3.6057414 16.169191 -5095.0666 59830.193 1.0000033 4927.9271 5130.0938 5227.179 138.71624 85.682956 -207.01938 -28219.647 30 30 66.477992 1.5707963 1.5707963 1.5707963 5.4498628e-12 3.1108449e-13 -1.8962609e-12 900 4.6979998 22.405026 -5075.8077 59830.193 1.0000033 4951.2253 5121.6169 5154.581 152.91467 70.977534 -161.73441 -28255.149 30 30 66.477992 1.5707963 1.5707963 1.5707963 3.9146464e-13 1.478595e-12 -7.8781426e-13 1000 4.347632 20.199338 -5055.1629 59830.193 1.0000033 4942.5171 5114.395 5108.5767 172.45205 63.523131 -157.26688 -28297.348 30 30 66.477992 1.5707963 1.5707963 1.5707963 1.9697577e-12 -6.8567374e-13 3.0029312e-12 Loop time of 9.2939 on 32 procs for 1000 steps with 6000 atoms 99.2% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 28655.7392265903 -28296.6088090188 -28297.34788359 Force two-norm initial, final = 7686.4547 20.199338 Force max component initial, final = 1302.4329 4.347632 Final line search alpha, max atom move = 0.0022030949 0.0095782457 Iterations, force evaluations = 1000 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0553 | 5.92 | 6.535 | 14.9 | 63.70 Bond | 0.017585 | 0.020984 | 0.023739 | 0.9 | 0.23 Kspace | 1.7055 | 2.3124 | 3.1747 | 23.7 | 24.88 Neigh | 0.12184 | 0.1228 | 0.12371 | 0.1 | 1.32 Comm | 0.79657 | 0.81208 | 0.82865 | 1.0 | 8.74 Output | 0.0052929 | 0.0053022 | 0.0054744 | 0.0 | 0.06 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1004 | | | 1.08 Nlocal: 187.5 ave 205 max 166 min Histogram: 1 1 4 4 3 3 6 5 3 2 Nghost: 6533.59 ave 6683 max 6413 min Histogram: 5 4 2 2 2 4 8 2 1 2 Neighs: 108000 ave 117950 max 92552 min Histogram: 1 3 1 3 2 4 5 4 2 7 Total # of neighbors = 3455990 Ave neighs/atom = 575.99833 Ave special neighs/atom = 2 Neighbor list builds = 37 Dangerous builds = 0 undump sci log 2.3_Velocities.out