LAMMPS (22 Jan 2008) # 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 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 timestep 0.001 run 100 Memory usage per processor = 6.09291 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 2.46093 on 1 procs for 100 steps with 1912 atoms Pair time (%) = 2.42762 (98.6468) Neigh time (%) = 0.0215614 (0.87615) Comm time (%) = 0.00257206 (0.104516) Outpt time (%) = 0.000188828 (0.00767303) Other time (%) = 0.00897908 (0.364866) 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 reset_timestep 0 run 3000 Memory usage per processor = 6.34243 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 300.50853 -8173.6884 0 -8137.8874 4994.9251 19886.554 100 292.43462 -8178.5214 0 -8143.6823 2595.8245 19846.142 200 302.79029 -8177.5966 0 -8141.5238 928.09995 20038.569 300 291.68573 -8173.4974 0 -8138.7474 -1202.8487 20113.221 400 300 -8170.0629 0 -8134.3225 -1617.1537 20115.738 500 308.49792 -8164.7324 0 -8127.9796 -346.62656 20250.005 600 308.95879 -8159.1257 0 -8122.3179 1160.1349 20280.432 700 303.02599 -8150.2418 0 -8114.1409 2807.9227 20434.583 800 305.36804 -8140.8077 0 -8104.4278 3218.2338 20500.434 900 305.593 -8128.943 0 -8092.5363 3121.7248 20628.661 1000 308.39114 -8113.6413 0 -8076.9012 5180.0491 20758.108 1100 304.62199 -8096.7999 0 -8060.5088 8173.3445 20874.123 1200 293.41155 -8082.676 0 -8047.7205 9884.2082 20987.695 1300 303.32764 -8066.7733 0 -8030.6364 10196.38 21108.594 1400 304.17524 -8049.5115 0 -8013.2736 11518.936 21249.033 1500 300 -8038.1747 0 -8002.4343 12554.565 21361.383 1600 304.95664 -8030.581 0 -7994.25 12166.265 21483.504 1700 302.82085 -8019.1918 0 -7983.1153 11726.892 21604.403 1800 300 -8010.2023 0 -7974.4619 11039.364 21737.514 1900 309.75521 -7999.8484 0 -7962.9457 10360.853 21859.635 2000 304.01114 -7995.6108 0 -7959.3925 11104.967 21974.428 2100 300 -7998.317 0 -7962.5766 9661.15 22094.106 2200 300 -8008.5986 0 -7972.8581 7070.9315 22225.996 2300 300 -8012.1558 0 -7976.4153 6974.7608 22346.896 2400 309.62904 -8011.7107 0 -7974.8232 9446.6153 22470.237 2500 295.33175 -8007.0125 0 -7971.8282 10709.603 22576.482 2600 300 -8012.3194 0 -7976.579 9761.1868 22698.603 2700 300.71244 -8007.8295 0 -7972.0042 12262.62 22821.944 2800 306.97204 -8005.1205 0 -7968.5494 12418.816 22950.171 2900 300 -8004.8006 0 -7969.0601 10851.969 23074.734 3000 300 -8004.2168 0 -7968.4764 10301.261 23202.96 Loop time of 78.1421 on 1 procs for 3000 steps with 1912 atoms Pair time (%) = 76.7955 (98.2767) Neigh time (%) = 0.911251 (1.16615) Comm time (%) = 0.0806024 (0.103148) Outpt time (%) = 0.0821629 (0.105145) Other time (%) = 0.272587 (0.348835) Nlocal: 1912 ave 1912 max 1912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1661 ave 1661 max 1661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23451 ave 23451 max 23451 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 46902 ave 46902 max 46902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46902 Ave neighs/atom = 24.5303 Neighbor list builds = 216 Dangerous builds = 0