LAMMPS (30 Aug 2013) units metal atom_style atomic # create domain lattice fcc 3.615 origin 0.25 0.25 0.25 Lattice spacing in x,y,z = 3.615 3.615 3.615 region simRegion block -3 3 -3 3 -3 3 region feRegion block -3 3 -3 3 -3 3 region mdRegion block -3 3 -3 3 -3 3 region mdInternal block -3 3 -3 3 -3 3 boundary p p p create_box 1 simRegion Created orthogonal box = (-10.845 -10.845 -10.845) to (10.845 10.845 10.845) 1 by 2 by 2 MPI processor grid # create atoms create_atoms 1 region mdRegion Created 864 atoms mass 1 63.550 # specify interal atoms group internal region mdInternal 864 atoms in group internal # specify inter-atomic potential pair_style eam pair_coeff * * ../../../../potentials/Cu_u3.eam # specify neighbor/re-neighboring parameters neighbor 0.3 bin neigh_modify every 10 delay 0 check no # setup thermal output thermo 10 thermo_style custom step pe ke press lx ly lz # time integrator # fix NVE all nve # ID group atc PhysicsType ParameterFile fix AtC internal atc field ATC: constructing shape function field estimate ATC: version 2.0 ATC: peratom PE compute created with ID: 3 fix_modify AtC fields none fix_modify AtC fields add mass_density fix_modify AtC fields add internal_energy fix_modify AtC fields add stress # ID part keywords nx ny nz region fix_modify AtC mesh create 2 2 2 feRegion p p p ATC: created uniform mesh with 27 nodes, 8 unique nodes, and 8 elements log eam_volume_stretch.log # equilibrate MD field timestep 0.0 # 0.001 reset_timestep 0 run 1 Setting up run ... ATC: computing bond matrix ...........done Memory usage per processor = 20.2625 Mbytes Step PotEng KinEng Press Lx Ly Lz 0 -3058.56 0 -0.027860375 21.69 21.69 21.69 1 -3058.56 0 -0.027860375 21.69 21.69 21.69 Loop time of 0.00117427 on 4 procs for 1 steps with 864 atoms Pair time (%) = 0.000917137 (78.1026) Neigh time (%) = 0 (0) Comm time (%) = 0.000172377 (14.6795) Outpt time (%) = 3.82662e-05 (3.25872) Other time (%) = 4.64916e-05 (3.95919) Nlocal: 216 ave 216 max 216 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 1080 ave 1080 max 1080 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 11664 ave 11664 max 11664 min Histogram: 4 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46656 Ave neighs/atom = 54 Neighbor list builds = 0 Dangerous builds = 0 # stretch system change_box all x scale 1.001 y scale 1.001 z scale 1.001 remap Changing box ... orthogonal box = (-10.8558 -10.845 -10.845) to (10.8558 10.845 10.845) orthogonal box = (-10.8558 -10.8558 -10.845) to (10.8558 10.8558 10.845) orthogonal box = (-10.8558 -10.8558 -10.8558) to (10.8558 10.8558 10.8558) fix_modify AtC output eam_volume_stretchFE 1 text tensor_components ATC: Warning : text output can create _LARGE_ files ATC: output custom names: run 1 Setting up run ... ATC: computing bond matrix ...........done Memory usage per processor = 20.2625 Mbytes Step PotEng KinEng Press Lx Ly Lz 1 -3058.5204 0 -4126.8763 21.71169 21.71169 21.71169 2 -3058.5204 0 -4126.8763 21.71169 21.71169 21.71169 Loop time of 0.018849 on 4 procs for 1 steps with 864 atoms Pair time (%) = 0.000905097 (4.80184) Neigh time (%) = 0 (0) Comm time (%) = 0.000151515 (0.803838) Outpt time (%) = 0.000442207 (2.34605) Other time (%) = 0.0173501 (92.0483) Nlocal: 216 ave 216 max 216 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 1080 ave 1080 max 1080 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 5832 ave 5832 max 5832 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 11664 ave 11664 max 11664 min Histogram: 4 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46656 Ave neighs/atom = 54 Neighbor list builds = 0 Dangerous builds = 0