LAMMPS (7 Jul 2009) 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 1 by 1 processor grid # create atoms create_atoms 1 region mdRegion Created 864 atoms mass 1 63.550 # specify interal/ghost atoms group internal region mdInternal 864 atoms in group internal #group ghost subtract all 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 hardy Constructing ATC transfer (hardy) atomPE compute created with ID: 3 fix_modify AtC transfer fields none fix_modify AtC transfer fields add density fix_modify AtC transfer fields add energy fix_modify AtC transfer fields add stress fix_modify AtC neighbor_reset_frequency 100000 # ID part keywords nx ny nz region fix_modify AtC fem create mesh 2 2 2 feRegion p p p ATC:: created FEM Mesh with 27 Global Nodes, 8 Unique Nodes, and 8 Elements log eam_volume_stretch.log # equilibrate MD field timestep 0.001 reset_timestep 0 run 1 Setting up run ... ATC:: computing bond matrix ...........done ATC:: conversion factor for energy/vol -> stress 1.60218e+06 ATC:: cutoff radius 4.95 Memory usage per processor = 4.02971 Mbytes Step PotEng KinEng Press Lx Ly Lz 0 -3058.56 0 -0.027860375 21.69 21.69 21.69 1 -3058.56 1.8391755e-30 -0.027860375 21.69 21.69 21.69 Loop time of 0.00839496 on 1 procs for 1 steps with 864 atoms Pair time (%) = 0.00306296 (36.4858) Neigh time (%) = 0 (0) Comm time (%) = 3.79086e-05 (0.451563) Outpt time (%) = 3.09944e-05 (0.369203) Other time (%) = 0.00526309 (62.6935) Nlocal: 864 ave 864 max 864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2052 ave 2052 max 2052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23328 ave 23328 max 23328 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 46656 ave 46656 max 46656 min Histogram: 1 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 displace_box all x scale 1.001 y scale 1.001 z scale 1.001 System init for displace_box ... Displacing box ... fix_modify AtC transfer output eam_volume_stretchFE 1 text tensor_components ATC:: Warning : text output can create _LARGE_ files # fix_modify AtC transfer atomic_output eam_volume_stretchMD 1 text run 1 Setting up run ... ATC:: conversion factor for energy/vol -> stress 1.60218e+06 ATC:: cutoff radius 4.95 Memory usage per processor = 4.02971 Mbytes Step PotEng KinEng Press Lx Ly Lz 1 -3058.5204 1.8391755e-30 -4126.8763 21.71169 21.71169 21.71169 2 -3058.5204 2.3402676e-29 -4126.8763 21.71169 21.71169 21.71169 Loop time of 0.0824161 on 1 procs for 1 steps with 864 atoms Pair time (%) = 0.00323987 (3.93112) Neigh time (%) = 0 (0) Comm time (%) = 5.57899e-05 (0.0676931) Outpt time (%) = 2.69413e-05 (0.0326894) Other time (%) = 0.0790935 (95.9685) Nlocal: 864 ave 864 max 864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2052 ave 2052 max 2052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23328 ave 23328 max 23328 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 46656 ave 46656 max 46656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46656 Ave neighs/atom = 54 Neighbor list builds = 0 Dangerous builds = 0