LAMMPS (30 Aug 2013) units metal atom_style atomic # create domain #lattice fcc 3.615 origin 0.25 0.25 0.25 lattice fcc 3.615 origin 0.01 0.01 0.01 Lattice spacing in x,y,z = 3.615 3.615 3.615 region BOX block -8 8 -2 2 -2 2 boundary f p p create_box 1 BOX Created orthogonal box = (-28.92 -7.23 -7.23) to (28.92 7.23 7.23) 4 by 1 by 1 MPI processor grid # create atoms region MD block -7 7 -2 2 -2 2 create_atoms 1 region MD Created 896 atoms mass 1 63.55 # specify interal/ghost atoms region FREE block -6 6 -2 2 -2 2 group internal region FREE 768 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 # ID group atc PhysicsType ParameterFile fix AtC internal atc field Cu_CauchyBorn.mat ATC: constructing shape function field estimate with parameter file Cu_CauchyBorn.mat ATC: version 2.0 ATC: peratom PE compute created with ID: 3 fix_modify AtC mesh create 8 1 1 BOX f p p ATC: created uniform mesh with 36 nodes, 9 unique nodes, and 8 elements #fix_modify AtC kernel quartic_cylinder 10.0 fix_modify AtC fields none fix_modify AtC fields add displacement fix_modify AtC fields add internal_energy stress fix_modify AtC fields add cauchy_born_energy fix_modify AtC fields add cauchy_born_stress fix_modify AtC gradients add displacement #fix_modify AtC fields add elastic_deformation_gradient timestep 0.0 fix_modify AtC output cb_unistrain_eamFE 1 text tensor_components binary ATC: Warning : text output can create _LARGE_ files ATC: output custom names: log cb_unistrain_eam.log variable step equal 0 thermo_style custom step v_step pe ke press lx ly lz run 1 Setting up run ... ATC: CB stiffness: 12.0537 Einstein freq: 2718.63 ATC: computing bond matrix ...........done Memory usage per processor = 22.7644 Mbytes Step step PotEng KinEng Press Lx Ly Lz 0 0 -3138.143 0 -4765.0913 57.84 14.46 14.46 1 0 -3138.143 0 -4765.0913 57.84 14.46 14.46 Loop time of 0.0115637 on 4 procs for 1 steps with 896 atoms Pair time (%) = 0.00100994 (8.73371) Neigh time (%) = 0 (0) Comm time (%) = 0.000119567 (1.03398) Outpt time (%) = 0.000117242 (1.01388) Other time (%) = 0.010317 (89.2184) Nlocal: 224 ave 256 max 192 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 684.75 ave 843 max 484 min Histogram: 1 0 1 0 0 0 0 0 0 2 Neighs: 5808 ave 6912 max 4672 min Histogram: 2 0 0 0 0 0 0 0 0 2 FullNghs: 11616 ave 13824 max 9408 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 46464 Ave neighs/atom = 51.8571 Neighbor list builds = 0 Dangerous builds = 0 variable step equal ${step}+1 variable step equal 0+1 displace_atoms all ramp x -0.1 0.1 x -100 100 Displacing atoms ... run 1 Setting up run ... ATC: computing bond matrix ...........done Memory usage per processor = 22.7644 Mbytes Step step PotEng KinEng Press Lx Ly Lz 1 1 -3138.1235 0 -5936.0512 57.84 14.46 14.46 2 1 -3138.1235 0 -5936.0512 57.84 14.46 14.46 Loop time of 0.0144299 on 4 procs for 1 steps with 896 atoms Pair time (%) = 0.000923634 (6.40082) Neigh time (%) = 0 (0) Comm time (%) = 0.000142097 (0.984741) Outpt time (%) = 0.00132281 (9.1671) Other time (%) = 0.0120414 (83.4473) Nlocal: 224 ave 256 max 192 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 684.75 ave 843 max 484 min Histogram: 1 0 1 0 0 0 0 0 0 2 Neighs: 5808 ave 6912 max 4672 min Histogram: 2 0 0 0 0 0 0 0 0 2 FullNghs: 11616 ave 13824 max 9408 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 46464 Ave neighs/atom = 51.8571 Neighbor list builds = 0 Dangerous builds = 0 variable step equal ${step}+1 variable step equal 1+1 displace_atoms all ramp x -0.1 0.1 x -100 100 Displacing atoms ... run 1 Setting up run ... ATC: computing bond matrix ...........done Memory usage per processor = 22.7644 Mbytes Step step PotEng KinEng Press Lx Ly Lz 2 2 -3138.0934 0 -7103.7691 57.84 14.46 14.46 3 2 -3138.0934 0 -7103.7691 57.84 14.46 14.46 Loop time of 0.0138727 on 4 procs for 1 steps with 896 atoms Pair time (%) = 0.000919759 (6.62997) Neigh time (%) = 0 (0) Comm time (%) = 0.000141084 (1.01699) Outpt time (%) = 0.00130945 (9.43905) Other time (%) = 0.0115024 (82.914) Nlocal: 224 ave 256 max 192 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 684.75 ave 843 max 484 min Histogram: 1 0 1 0 0 0 0 0 0 2 Neighs: 5808 ave 6912 max 4672 min Histogram: 2 0 0 0 0 0 0 0 0 2 FullNghs: 11616 ave 13824 max 9408 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 46464 Ave neighs/atom = 51.8571 Neighbor list builds = 0 Dangerous builds = 0