LAMMPS (5 Oct 2007) # 3d metal shear simulation units metal boundary s s p atom_style atomic lattice fcc 3.52 Lattice spacing in x,y,z = 3.52 3.52 3.52 region box block 0 16.0 0 10.0 0 2.828427 create_box 3 box Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606) 2 by 2 by 1 processor grid lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0 Lattice spacing in x,y,z = 3.52 4.97803 4.97803 create_atoms 1 box Created 1912 atoms pair_style eam pair_coeff * * Ni_u3.eam neighbor 0.3 bin neigh_modify delay 5 region lower block INF INF INF 0.9 INF INF region upper block INF INF 6.1 INF INF INF group lower region lower 264 atoms in group lower group upper region upper 264 atoms in group upper group boundary union lower upper 528 atoms in group boundary group mobile subtract all boundary 1384 atoms in group mobile set group lower type 2 264 settings made for type set group upper type 3 264 settings made for type # void region void cylinder z 8 3.535534 2.5 INF INF delete_atoms region void Deleted 204 atoms, new total = 1708 # temp controllers compute new3d mobile temp compute new2d mobile temp/partial 0 1 1 # equilibrate velocity mobile create 300.0 5812775 temp new3d fix 1 all nve fix 2 boundary setforce 0.0 0.0 0.0 fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0 fix_modify 3 temp new3d thermo 25 thermo_modify temp new3d timestep 0.001 run 100 Memory usage per processor = 1.56826 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 300 -7358.6159 0 -7312.8966 -9604.6063 19539.346 25 221.73981 -7320.8381 0 -7287.0455 1130.0476 19599.582 50 300 -7293.1759 0 -7247.4566 8052.1835 19662.062 75 293.25753 -7287.1687 0 -7242.4769 7429.1313 19732.777 100 300 -7300.0537 0 -7254.3344 1198.4581 19807.395 Loop time of 0.175596 on 4 procs for 100 steps with 1708 atoms Pair time (%) = 0.127219 (72.4499) Neigh time (%) = 0.00340176 (1.93726) Comm time (%) = 0.0339646 (19.3424) Outpt time (%) = 0.00146151 (0.832309) Other time (%) = 0.00954908 (5.43808) Nlocal: 427 ave 435 max 419 min Histogram: 1 0 1 0 0 0 0 1 0 1 Nghost: 780.25 ave 792 max 769 min Histogram: 1 0 0 1 0 1 0 0 0 1 Neighs: 9878.75 ave 10203 max 9534 min Histogram: 1 0 0 0 1 0 1 0 0 1 Total # of neighbors = 39515 Ave neighs/atom = 23.1352 Neighbor list builds = 5 Dangerous builds = 0 # shear velocity upper set 1.0 0 0 velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes unfix 3 fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0 fix_modify 3 temp new2d dump 1 all atom 100 dump.shear thermo 100 thermo_modify temp new2d reset_timestep 0 run 3000 Memory usage per processor = 1.58485 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 303.68338 -7300.0537 0 -7269.213 396.12256 19807.521 100 307.23986 -7307.219 0 -7276.0171 -5006.3499 19862.724 200 300 -7309.7515 0 -7279.2849 -9319.6187 19862.401 300 298.46847 -7303.3937 0 -7273.0826 -9727.416 20012.256 400 298.27255 -7299.2458 0 -7268.9546 -7916.7896 20056.15 500 297.5947 -7299.7495 0 -7269.5271 -6499.9287 20136.515 600 299.11571 -7294.7189 0 -7264.342 -4738.4592 20278.808 700 299.12204 -7285.1912 0 -7254.8138 -1900.5818 20396.287 800 300 -7279.6074 0 -7249.1408 -601.56409 20516.31 900 300 -7272.2062 0 -7241.7396 372.01695 20624.997 1000 297.17814 -7265.7734 0 -7235.5934 -1620.5152 20750.781 1100 300 -7257.7175 0 -7227.2509 -1422.3295 20870.459 1200 300 -7254.9538 0 -7224.4872 -2924.6246 20990.137 1300 300 -7257.9757 0 -7227.5091 -4069.1414 21123.248 1400 300 -7265.0693 0 -7234.6027 -6549.1146 21249.033 1500 305.40659 -7268.4 0 -7237.3844 -9980.0284 21360.162 1600 307.73328 -7272.8967 0 -7241.6447 -12845.156 21479.84 1700 308.89481 -7272.8308 0 -7241.4609 -14742.73 21599.518 1800 301.22537 -7272.7599 0 -7242.1688 -15363.965 21736.293 1900 294.08915 -7269.2219 0 -7239.3555 -17918.885 21854.75 2000 300 -7267.3723 0 -7236.9057 -22110.158 21970.765 2100 303.71749 -7266.6269 0 -7235.7828 -24452.593 22103.876 2200 305.09813 -7260.5568 0 -7229.5724 -22990.432 22219.89 2300 302.38637 -7258.8153 0 -7228.1063 -21646.154 22335.905 2400 305.66165 -7262.3039 0 -7231.2623 -21131.332 22458.025 2500 298.90421 -7257.9905 0 -7227.6352 -21269.206 22592.358 2600 300.16888 -7256.8469 0 -7226.3631 -23698.687 22699.824 2700 296.33302 -7251.3734 0 -7221.2792 -26655.74 22826.829 2800 296.22091 -7248.3427 0 -7218.2599 -30008.453 22947.728 2900 301.32756 -7250.3222 0 -7219.7207 -28370.97 23080.84 3000 300 -7252.9148 0 -7222.4482 -28938.171 23201.739 Loop time of 5.30767 on 4 procs for 3000 steps with 1708 atoms Pair time (%) = 3.78616 (71.3338) Neigh time (%) = 0.143241 (2.69876) Comm time (%) = 1.00603 (18.9543) Outpt time (%) = 0.100404 (1.89167) Other time (%) = 0.271834 (5.12153) Nlocal: 427 ave 441 max 415 min Histogram: 2 0 0 0 0 0 0 1 0 1 Nghost: 784 ave 845 max 718 min Histogram: 1 1 0 0 0 0 0 0 0 2 Neighs: 9597.25 ave 10151 max 9269 min Histogram: 1 0 2 0 0 0 0 0 0 1 Total # of neighbors = 38389 Ave neighs/atom = 22.476 Neighbor list builds = 211 Dangerous builds = 0