LAMMPS (27 Mar 2011) # 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 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 timestep 0.001 run 100 Memory usage per processor = 2.37454 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 0.467525 on 1 procs for 100 steps with 1912 atoms Pair time (%) = 0.442986 (94.7512) Neigh time (%) = 0.0125439 (2.68305) Comm time (%) = 0.00302339 (0.646679) Outpt time (%) = 0.000116825 (0.024988) Other time (%) = 0.00885534 (1.89409) 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 thermo 100 thermo_modify temp new2d WARNING: Temperature for thermo pressure is not for group all reset_timestep 0 run 3000 Memory usage per processor = 2.37645 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 298.53339 -8245.8191 0 -8210.2533 8059.4154 19778.399 100 300 -8260.7953 0 -8225.0549 3177.3605 19809.773 200 298.50746 -8257.8441 0 -8222.2815 1696.64 19926.446 300 296.80999 -8250.2343 0 -8214.8739 -338.92466 20051.103 400 306.47135 -8245.2265 0 -8208.7151 9.7606112 20134.594 500 298.68843 -8240.244 0 -8204.6599 722.49284 20161.098 600 302.37622 -8230.4652 0 -8194.4417 4007.3859 20279.478 700 300 -8222.0223 0 -8186.2819 6769.4135 20405.698 800 303.21952 -8210.998 0 -8174.874 8152.7988 20510.204 900 297.74338 -8197.2403 0 -8161.7687 10764.828 20634.767 1000 300 -8180.7508 0 -8145.0104 14227.468 20760.551 1100 305.89822 -8166.6544 0 -8130.2113 18078.278 20875.344 1200 295.27459 -8152.0699 0 -8116.8924 21328.094 21001.128 1300 300 -8141.732 0 -8105.9916 22799.705 21115.921 1400 300 -8130.0647 0 -8094.3243 23526.574 21246.59 1500 300 -8125.4387 0 -8089.6983 22002.546 21356.499 1600 300 -8128.9533 0 -8093.2128 18328.671 21485.946 1700 300 -8151.4563 0 -8115.7159 11511.304 21600.74 1800 300 -8160.1502 0 -8124.4098 7547.562 21724.081 1900 309.29943 -8153.7122 0 -8116.8639 8409.7432 21858.414 2000 307.15092 -8160.675 0 -8124.0826 5894.1343 21976.871 2100 308.54207 -8156.5601 0 -8119.802 4916.8536 22095.327 2200 300 -8157.4804 0 -8121.74 2411.8958 22217.448 2300 300 -8162.7297 0 -8126.9893 -128.11671 22334.684 2400 300 -8166.1396 0 -8130.3991 -1504.9194 22459.246 2500 300 -8169.094 0 -8133.3536 -119.96486 22578.925 2600 304.76063 -8162.5898 0 -8126.2822 2246.5398 22714.478 2700 308.04872 -8167.1208 0 -8130.4215 77.151948 22834.156 2800 300 -8167.1381 0 -8131.3977 -2885.907 22951.392 2900 308.65071 -8164.1796 0 -8127.4086 -7537.8706 23075.955 3000 302.42612 -8159.1684 0 -8123.139 -9974.9028 23189.527 Loop time of 14.3984 on 1 procs for 3000 steps with 1912 atoms Pair time (%) = 13.285 (92.2668) Neigh time (%) = 0.668192 (4.64072) Comm time (%) = 0.0943213 (0.655079) Outpt time (%) = 0.0897267 (0.623169) Other time (%) = 0.261218 (1.81421) 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