LAMMPS (10 Jan 2012) # 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) 1 by 1 by 1 MPI 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 WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:442) timestep 0.001 run 100 Memory usage per processor = 2.35723 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 300 -7358.6159 0 -7312.8966 -9604.6063 19539.346 25 222.66197 -7321.4403 0 -7287.5071 562.50939 19539.346 50 300 -7292.2273 0 -7246.508 7558.4629 19680.84 75 292.67603 -7286.2016 0 -7241.5984 6828.0763 19738.503 100 300 -7297.4174 0 -7251.698 1627.881 19767.928 Loop time of 0.208741 on 1 procs for 100 steps with 1708 atoms Pair time (%) = 0.195505 (93.659) Neigh time (%) = 0.00704098 (3.37307) Comm time (%) = 0.00166225 (0.796324) Outpt time (%) = 5.8651e-05 (0.0280975) Other time (%) = 0.0044744 (2.14352) Nlocal: 1708 ave 1708 max 1708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1898 ave 1898 max 1898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39444 ave 39444 max 39444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39444 Ave neighs/atom = 23.0937 Neighbor list builds = 4 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 WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:442) reset_timestep 0 run 3000 Memory usage per processor = 2.35723 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 296.81549 -7297.4174 0 -7267.2741 786.10955 19771.704 100 290.32156 -7309.73 0 -7280.2463 -5963.004 19831.09 200 290.76236 -7306.4805 0 -7276.952 -7421.6375 19919.327 300 293.25821 -7304.1086 0 -7274.3267 -11013.42 20035.976 400 293.84766 -7299.0985 0 -7269.2567 -7886.1633 20097.992 500 291.74499 -7299.9751 0 -7270.3468 -5636.1333 20137.736 600 303.46664 -7291.5162 0 -7260.6975 -1010.2257 20269.626 700 300 -7287.9569 0 -7257.4903 -2205.2748 20391.564 800 300 -7280.4222 0 -7249.9555 -2876.2467 20512.915 900 292.92463 -7272.7361 0 -7242.9881 -1776.974 20633.545 1000 307.93499 -7265.1866 0 -7233.9141 -1238.6225 20750.781 1100 300.17079 -7260.1229 0 -7229.6389 -1843.002 20881.45 1200 302.06128 -7255.9277 0 -7225.2517 -1889.3058 21004.792 1300 300 -7259.2664 0 -7228.7998 -3186.0907 21111.036 1400 300 -7265.444 0 -7234.9774 -6109.5646 21244.148 1500 308.79162 -7271.0073 0 -7239.6478 -6107.0978 21361.383 1600 300 -7275.2324 0 -7244.7658 -8519.8045 21492.052 1700 309.22602 -7278.5756 0 -7247.172 -13752.852 21610.509 1800 300 -7284.3068 0 -7253.8402 -14337.648 21720.418 1900 299.75827 -7283.413 0 -7252.9709 -14463.157 21846.202 2000 297.70312 -7274.9007 0 -7244.6674 -20480.857 21978.092 2100 304.09482 -7269.8328 0 -7238.9503 -19791.258 22092.885 2200 299.66443 -7269.2566 0 -7238.8241 -16602.972 22216.227 2300 299.27231 -7268.2781 0 -7237.8853 -15847.311 22337.126 2400 300.69324 -7259.5316 0 -7228.9946 -14598.831 22462.91 2500 297.44581 -7258.0006 0 -7227.7934 -17846.994 22581.367 2600 300 -7253.3731 0 -7222.9065 -18557.919 22710.815 2700 305.12651 -7253.1648 0 -7222.1775 -20331.834 22824.387 2800 294.14063 -7249.1464 0 -7219.2748 -17541.566 22952.613 2900 307.30441 -7249.4895 0 -7218.281 -17450.515 23071.07 3000 304.44871 -7244.9559 0 -7214.0374 -15842.46 23199.297 Loop time of 6.44215 on 1 procs for 3000 steps with 1708 atoms Pair time (%) = 5.84485 (90.7281) Neigh time (%) = 0.366316 (5.68623) Comm time (%) = 0.0535274 (0.830892) Outpt time (%) = 0.04369 (0.678189) Other time (%) = 0.133776 (2.07657) Nlocal: 1708 ave 1708 max 1708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1879 ave 1879 max 1879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38632 ave 38632 max 38632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38632 Ave neighs/atom = 22.6183 Neighbor list builds = 209 Dangerous builds = 0