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 meam pair_coeff * * library.meam Ni4 Ni.meam Ni4 Ni4 Ni4 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:442) timestep 0.001 run 100 Memory usage per processor = 6.77655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 300 -8232.7767 0 -8179.1466 1387.2089 19539.346 25 222.78953 -8188.1215 0 -8148.2941 9099.4735 19539.346 50 300 -8149.7654 0 -8096.1353 10637.302 19676.681 75 304.80657 -8163.4557 0 -8108.9665 7048.2094 19752.029 100 300 -8173.6884 0 -8120.0584 5954.839 19878.848 Loop time of 1.46607 on 1 procs for 100 steps with 1912 atoms Pair time (%) = 1.44517 (98.5743) Neigh time (%) = 0.0143578 (0.979338) Comm time (%) = 0.00156951 (0.107055) Outpt time (%) = 6.38962e-05 (0.00435832) Other time (%) = 0.00490999 (0.334908) Nlocal: 1912 ave 1912 max 1912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1672 ave 1672 max 1672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23806 ave 23806 max 23806 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 47612 ave 47612 max 47612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47612 Ave neighs/atom = 24.9017 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.meam 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 = 6.95314 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 300.50853 -8173.6884 0 -8137.8874 4994.9251 19886.554 100 292.0799 -8177.7235 0 -8142.9266 2567.6871 19863.778 200 306.71233 -8177.1504 0 -8140.6103 873.12617 20039.427 300 295.7806 -8172.9505 0 -8137.7127 -1054.1773 20083.875 400 309.18439 -8169.6374 0 -8132.8028 -1785.2352 20114.391 500 304.51122 -8163.9147 0 -8127.6369 -160.33189 20175.64 600 300 -8158.55 0 -8122.8096 1555.8342 20272.069 700 304.32794 -8149.4746 0 -8113.2185 3702.0205 20422.656 800 304.79621 -8138.8368 0 -8102.5249 3723.0289 20502.876 900 303.87706 -8128.16 0 -8091.9576 4388.821 20631.103 1000 300 -8113.4908 0 -8077.7503 6189.061 20747.117 1100 306.13486 -8097.1731 0 -8060.7018 8908.048 20871.68 1200 309.15672 -8081.8589 0 -8045.0276 10527.674 20988.916 1300 304.48415 -8064.5597 0 -8028.2851 10066.833 21118.364 1400 300 -8046.7607 0 -8011.0202 10976.596 21230.714 1500 300 -8041.3546 0 -8005.6141 11944.043 21366.268 1600 309.60321 -8035.2271 0 -7998.3426 11344.414 21522.036 1700 300 -8029.1687 0 -7993.4283 11303.058 21627.405 1800 300 -8034.2245 0 -7998.4841 9635.5534 21728.966 1900 307.86145 -8037.1072 0 -8000.4302 6167.8738 21849.865 2000 307.81899 -8029.9421 0 -7993.2701 3170.0159 22004.862 2100 300 -8032.7539 0 -7997.0135 1311.0313 22098.991 2200 300 -8042.5128 0 -8006.7724 1644.7181 22223.554 2300 309.60919 -8041.3003 0 -8004.415 3447.4419 22344.453 2400 303.51436 -8036.8571 0 -8000.698 5476.9727 22461.689 2500 309.82464 -8036.3148 0 -7999.4039 6946.3833 22589.915 2600 308.45257 -8038.9157 0 -8002.1683 9164.9017 22713.257 2700 306.90752 -8041.0584 0 -8004.495 8144.5283 22836.599 2800 308.64671 -8042.8933 0 -8006.1228 8314.2343 22957.498 2900 300 -8044.2363 0 -8008.4959 6534.6291 23077.176 3000 308.55125 -8045.1049 0 -8008.3457 2319.2124 23193.191 Loop time of 46.7216 on 1 procs for 3000 steps with 1912 atoms Pair time (%) = 45.8546 (98.1444) Neigh time (%) = 0.622606 (1.33259) Comm time (%) = 0.0498846 (0.10677) Outpt time (%) = 0.0463471 (0.0991986) Other time (%) = 0.148106 (0.316996) Nlocal: 1912 ave 1912 max 1912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1658 ave 1658 max 1658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23394 ave 23394 max 23394 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 46788 ave 46788 max 46788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46788 Ave neighs/atom = 24.4707 Neighbor list builds = 222 Dangerous builds = 0