LAMMPS (12 Feb 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 box = (0 0 0) to (56.32 35.2 9.95606) 1 by 1 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 Created 1912 atoms pair_style eam pair_coeff * * niu3.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 lower atom 2 264 settings made set upper atom 3 264 settings made # void #region void cylinder z 8 5 2.5 INF INF #delete_atoms region void # 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 = 1.92854 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 300 -8317.4367 0 -8263.8067 -7103.5557 19539.346 25 220.34459 -8272.5701 0 -8233.1798 5170.6956 19539.346 50 300 -8237.7876 0 -8184.1576 13746.642 19678.792 75 292.67269 -8229.8093 0 -8177.4891 14324.984 19737.233 100 300 -8245.8191 0 -8192.189 9038.4055 19770.872 Loop time of 1.256 on 1 procs for 100 steps with 1912 atoms Pair time (%) = 1.16738 (92.9443) Neigh time (%) = 0.03633 (2.89252) Comm time (%) = 0.012652 (1.00733) Outpt time (%) = 0.002018 (0.160669) Other time (%) = 0.03762 (2.99523) Nlocal: 1912 ave 1912 max 1912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2122 ave 2122 max 2122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45975 ave 45975 max 45975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45975 Ave neighs/atom = 24.0455 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 10 dump.shear thermo 100 thermo_modify temp new2d reset_timestep 0 run 3000 Memory usage per processor = 2.00339 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 298.53339 -8245.8191 0 -8210.2533 8059.4154 19778.399 100 300 -8263.5777 0 -8227.8373 2795.3643 19788.083 200 295.48797 -8257.8787 0 -8222.6759 2179.0845 19913.732 300 292.48667 -8250.5584 0 -8215.7131 2.9847512 20043.736 400 304.93883 -8245.9033 0 -8209.5745 179.50544 20125.384 500 294.27283 -8241.2854 0 -8206.2272 829.41012 20145.713 600 302.25208 -8230.3821 0 -8194.3734 4273.5024 20285.46 700 300 -8223.3443 0 -8187.6038 6565.4269 20406.893 800 303.62781 -8211.0391 0 -8174.8665 8116.0638 20515.088 900 297.87427 -8197.7869 0 -8162.2997 10317.159 20621.333 1000 300 -8181.081 0 -8145.3406 13621.801 20748.339 1100 307.26338 -8166.9162 0 -8130.3105 17420.976 20877.786 1200 300.29796 -8153.8084 0 -8118.0325 20385.904 20986.474 1300 300 -8147.0071 0 -8111.2667 21178.857 21115.921 1400 300 -8137.1276 0 -8101.3872 21423.889 21246.59 1500 308.75316 -8131.6139 0 -8094.8306 20067.792 21365.047 1600 300 -8133.2906 0 -8097.5501 16682.824 21477.398 1700 308.52741 -8149.3473 0 -8112.5909 11697.908 21599.518 1800 300 -8152.6978 0 -8116.9573 9550.2281 21737.514 1900 308.57591 -8146.2494 0 -8109.4873 9662.4382 21859.635 2000 308.26812 -8146.4139 0 -8109.6884 9661.2057 21976.871 2100 302.17107 -8146.0627 0 -8110.0636 8521.2058 22094.106 2200 305.08447 -8151.7703 0 -8115.4241 4427.9711 22218.669 2300 300 -8166.2097 0 -8130.4693 -1334.8828 22346.896 2400 304.42128 -8165.4861 0 -8129.219 -931.52307 22464.131 2500 291.59698 -8160.1078 0 -8125.3684 2248.0287 22592.358 2600 304.33702 -8161.3244 0 -8125.0673 3566.8213 22704.709 2700 308.4539 -8163.6628 0 -8126.9152 1887.5801 22825.608 2800 309.42404 -8163.7723 0 -8126.9092 -395.06508 22946.507 2900 307.81471 -8165.3682 0 -8128.6967 -3460.652 23077.176 3000 299.7731 -8165.3688 0 -8129.6554 -5437.2745 23191.969 Loop time of 41.2714 on 1 procs for 3000 steps with 1912 atoms Pair time (%) = 34.9492 (84.6813) Neigh time (%) = 1.98951 (4.82056) Comm time (%) = 0.404728 (0.98065) Outpt time (%) = 2.83924 (6.87944) Other time (%) = 1.08875 (2.63802) Nlocal: 1912 ave 1912 max 1912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2089 ave 2089 max 2089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45088 ave 45088 max 45088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45088 Ave neighs/atom = 23.5816 Neighbor list builds = 216 Dangerous builds = 0