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) 2 by 2 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 = 5.96949 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 300 -8232.7767 0 -8179.1466 1387.2089 19539.346 25 223.02513 -8188.2962 0 -8148.4267 8998.4716 19539.346 50 300 -8152.0635 0 -8098.4335 10060.658 19678.279 75 308.13652 -8164.4552 0 -8109.3706 6520.8872 19773.8 100 300 -8178.2806 0 -8124.6506 4001.6051 19951.128 Loop time of 0.400293 on 4 procs for 100 steps with 1912 atoms Pair time (%) = 0.387236 (96.7382) Neigh time (%) = 0.00367391 (0.917806) Comm time (%) = 0.00746405 (1.86465) Outpt time (%) = 9.32813e-05 (0.0233033) Other time (%) = 0.00182539 (0.456014) Nlocal: 478 ave 486 max 469 min Histogram: 1 0 1 0 0 0 0 0 1 1 Nghost: 809 ave 818 max 801 min Histogram: 1 1 0 0 0 0 0 1 0 1 Neighs: 5932.75 ave 6076 max 5807 min Histogram: 2 0 0 0 0 0 0 0 1 1 FullNghs: 11865.5 ave 12111 max 11653 min Histogram: 2 0 0 0 0 0 0 0 1 1 Total # of neighbors = 47462 Ave neighs/atom = 24.8232 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 = 6.01016 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 292.28828 -8178.2806 0 -8143.4589 2992.7013 19964.244 100 301.02661 -8174.1628 0 -8138.3 441.39614 19947.951 200 290.97251 -8175.7136 0 -8141.0487 -438.32628 19981.719 300 304.4239 -8173.5555 0 -8137.288 -2447.7976 20067.185 400 305.76192 -8168.2982 0 -8131.8713 -814.70984 20153.166 500 304.73368 -8164.7296 0 -8128.4252 -963.99012 20227.497 600 300.12426 -8157.4957 0 -8121.7405 39.926198 20299.368 700 301.07583 -8150.7214 0 -8114.8528 2178.1731 20419.159 800 297.37471 -8139.56 0 -8104.1323 4209.733 20518.203 900 304.4007 -8127.6685 0 -8091.4038 6132.0576 20631.103 1000 306.98916 -8112.2064 0 -8075.6333 8585.8087 20758.108 1100 303.05268 -8097.0258 0 -8060.9217 9885.1628 20871.68 1200 300.37461 -8081.159 0 -8045.3739 9988.7374 20999.907 1300 307.55251 -8065.2275 0 -8028.5873 10516.036 21126.912 1400 303.2639 -8051.2915 0 -8015.1623 11668.072 21235.599 1500 300 -8039.6298 0 -8003.8893 12498.158 21361.383 1600 300 -8032.3339 0 -7996.5935 13558.654 21487.167 1700 300 -8021.6093 0 -7985.8689 13720.956 21608.067 1800 300 -8013.5338 0 -7977.7933 10671.997 21727.745 1900 300 -8014.5801 0 -7978.8396 6968.6386 21849.865 2000 300 -8026.6571 0 -7990.9167 3269.4443 21974.428 2100 300 -8033.1013 0 -7997.3609 1537.4207 22102.655 2200 307.36281 -8028.6497 0 -7992.0321 3817.5435 22222.333 2300 300 -8027.913 0 -7992.1726 3488.2549 22348.117 2400 300 -8035.0837 0 -7999.3433 2982.0314 22465.353 2500 304.59101 -8038.8331 0 -8002.5457 1690.5828 22581.367 2600 300 -8038.555 0 -8002.8146 1526.8827 22699.824 2700 300 -8040.1447 0 -8004.4043 736.6537 22824.387 2800 308.16594 -8041.4384 0 -8004.7252 -602.64831 22948.95 2900 300 -8038.5929 0 -8002.8524 -884.13202 23067.406 3000 300 -8037.9149 0 -8002.1744 -1850.8904 23201.739 Loop time of 13.031 on 4 procs for 3000 steps with 1912 atoms Pair time (%) = 12.489 (95.8408) Neigh time (%) = 0.16103 (1.23574) Comm time (%) = 0.275773 (2.11628) Outpt time (%) = 0.049704 (0.381428) Other time (%) = 0.0554834 (0.425779) Nlocal: 478 ave 511 max 445 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 789 ave 828 max 753 min Histogram: 2 0 0 0 0 0 0 0 1 1 Neighs: 5745.75 ave 6118 max 5418 min Histogram: 1 1 0 0 0 0 0 1 0 1 FullNghs: 11491.5 ave 12238 max 10833 min Histogram: 1 1 0 0 0 0 1 0 0 1 Total # of neighbors = 45966 Ave neighs/atom = 24.0408 Neighbor list builds = 222 Dangerous builds = 0