LAMMPS (18 Feb 2013) # 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 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 WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:436) timestep 0.001 run 100 Memory usage per processor = 2.38565 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 300 -8317.4367 0 -8263.8067 -7100.7667 19547.02 25 220.34459 -8272.5701 0 -8233.1798 5168.6655 19547.02 50 300 -8237.7876 0 -8184.1576 13741.264 19686.493 75 292.67269 -8229.8093 0 -8177.4891 14319.387 19744.946 100 300 -8245.8191 0 -8192.189 9034.8776 19778.592 Loop time of 0.242026 on 1 procs for 100 steps with 1912 atoms Pair time (%) = 0.226816 (93.7157) Neigh time (%) = 0.00833321 (3.4431) Comm time (%) = 0.00187564 (0.774974) Outpt time (%) = 5.81741e-05 (0.0240363) Other time (%) = 0.00494266 (2.0422) 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 100 dump.shear #dump 1 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0 #dump_modify 1 pad 4 thermo 100 thermo_modify temp new2d WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:436) reset_timestep 0 run 3000 Memory usage per processor = 2.38756 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 298.53339 -8245.8191 0 -8210.2533 8056.2702 19786.12 100 300 -8260.7953 0 -8225.0549 3176.1215 19817.501 200 298.50746 -8257.8441 0 -8222.2815 1695.9804 19934.196 300 296.80999 -8250.2343 0 -8214.8739 -338.79329 20058.878 400 306.47135 -8245.2265 0 -8208.7151 9.7568356 20142.386 500 298.68843 -8240.244 0 -8204.6599 722.21355 20168.894 600 302.37622 -8230.4652 0 -8194.4417 4005.8413 20287.297 700 300 -8222.0223 0 -8186.2819 6766.8121 20413.543 800 303.21952 -8210.998 0 -8174.874 8149.6736 20518.069 900 297.74338 -8197.2403 0 -8161.7687 10760.713 20642.656 1000 300 -8180.7508 0 -8145.0104 14222.046 20768.465 1100 305.89822 -8166.6544 0 -8130.2113 18071.408 20883.281 1200 295.27459 -8152.0699 0 -8116.8924 21320.011 21009.09 1300 300 -8141.732 0 -8105.9916 22791.087 21123.905 1400 300 -8130.0647 0 -8094.3243 23517.708 21254.6 1500 300 -8125.4387 0 -8089.6983 21994.275 21364.53 1600 300 -8128.9533 0 -8093.2128 18321.801 21494.003 1700 300 -8151.4563 0 -8115.7159 11507 21608.819 1800 300 -8160.1502 0 -8124.4098 7544.7477 21732.185 1900 309.29943 -8153.7122 0 -8116.8639 8406.6165 21866.544 2000 307.15092 -8160.675 0 -8124.0826 5891.9485 21985.024 2100 308.54207 -8156.5601 0 -8119.802 4915.0348 22103.504 2200 300 -8157.4804 0 -8121.74 2411.006 22225.648 2300 300 -8162.7297 0 -8126.9893 -128.06955 22342.907 2400 300 -8166.1396 0 -8130.3991 -1504.3669 22467.494 2500 300 -8169.094 0 -8133.3536 -119.92093 22587.196 2600 304.76063 -8162.5898 0 -8126.2822 2245.7194 22722.776 2700 308.04872 -8167.1208 0 -8130.4215 77.123843 22842.478 2800 300 -8167.1381 0 -8131.3977 -2884.8582 22959.736 2900 308.65071 -8164.1796 0 -8127.4086 -7535.1379 23084.324 3000 302.42612 -8159.1684 0 -8123.139 -9971.2947 23197.918 Loop time of 7.48144 on 1 procs for 3000 steps with 1912 atoms Pair time (%) = 6.8089 (91.0106) Neigh time (%) = 0.462794 (6.1859) Comm time (%) = 0.0602837 (0.805777) Outpt time (%) = 0.000479221 (0.00640547) Other time (%) = 0.148982 (1.99135) Nlocal: 1912 ave 1912 max 1912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2104 ave 2104 max 2104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44986 ave 44986 max 44986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44986 Ave neighs/atom = 23.5282 Neighbor list builds = 221 Dangerous builds = 0