LAMMPS (30 Aug 2013)
units		real
atom_style	atomic
# create domain
lattice         fcc 4.08 origin 0.25 0.25 0.25
Lattice spacing in x,y,z = 4.08 4.08 4.08
region		BOX block -8 8 -2 2 -2 2
boundary	f p p
create_box	1 BOX
Created orthogonal box = (-32.64 -8.16 -8.16) to (32.64 8.16 8.16)
  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
pair_style  eam
pair_coeff  * * Au_u3.eam
mass          *  196.97
# 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
# 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         PP1 internal   atc field Au_eam_linear.mat
ATC: constructing shape function field estimate with parameter file Au_eam_linear.mat
 ATC: version 2.0
 ATC: peratom PE compute created with ID: 3
fix_modify  PP1 mesh create 8 1 1 BOX f p p
 ATC: created uniform mesh with 36 nodes, 9 unique nodes, and 8 elements
fix_modify  PP1  fields add displacement
fix_modify  PP1  fields add internal_energy stress cauchy_born_energy cauchy_born_stress
fix_modify  PP1  gradients add displacement
fix_modify  PP1  set reference_potential_energy 0 # correct cb and messes pe
#           ID  group atc PhysicsType ParameterFile
fix         PP2 internal   atc field Au_eam.mat
ATC: constructing shape function field estimate with parameter file Au_eam.mat
 ATC: version 2.0
 ATC: peratom PE compute created with ID: 3
fix_modify  PP2 mesh create 8 1 1 BOX f p p
 ATC: created uniform mesh with 36 nodes, 9 unique nodes, and 8 elements
fix_modify  PP2  fields add cauchy_born_energy cauchy_born_stress internal_energy
fix_modify  PP2  set reference_potential_energy
timestep 0.0
fix_modify  PP1  output cb_unistrain_eam_linearFE 1 text tensor_components binary
 ATC: Warning : text output can create _LARGE_ files
 ATC: output custom names:

fix_modify  PP2  output cb_unistrain_eam_refFE    1 text tensor_components
 ATC: Warning : text output can create _LARGE_ files
 ATC: output custom names:

log       cb_unistrain_eam_linear.log
variable step  equal 0
thermo_style  custom step v_step pe ke press lx ly lz
run 	1
Setting up run ...
 ATC: created cubic stress function:
   lammps         ATC units
   c11=1.14323 0.000478328
   c12=0.990885 0.000414586
   c44=0.279154 0.000116798
 ATC: CB stiffness: 11.5362 Einstein freq: 0.975052
 ATC: computing bond matrix ...........done
 ATC: CB stiffness: 11.5362 Einstein freq: 0.975052
Memory usage per processor = 44.055 Mbytes
Step step PotEng KinEng Press Lx Ly Lz 
       0            0   -3488.8211            0   -387.61198        65.28        16.32        16.32 
       1            0   -3488.8211            0   -387.61198        65.28        16.32        16.32 
Loop time of 0.0120659 on 4 procs for 1 steps with 896 atoms

Pair  time (%) = 0.000947237 (7.85054)
Neigh time (%) = 0 (0)
Comm  time (%) = 0.000140488 (1.16434)
Outpt time (%) = 9.63211e-05 (0.798293)
Other time (%) = 0.0108818 (90.1868)

Nlocal:    224 ave 256 max 192 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost:    903 ave 1116 max 690 min
Histogram: 2 0 0 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 = 44.055 Mbytes
Step step PotEng KinEng Press Lx Ly Lz 
       1            1   -3488.7472            0   -447.10849        65.28        16.32        16.32 
       2            1   -3488.7472            0   -447.10849        65.28        16.32        16.32 
Loop time of 0.0157228 on 4 procs for 1 steps with 896 atoms

Pair  time (%) = 0.000959516 (6.10272)
Neigh time (%) = 0 (0)
Comm  time (%) = 0.000113189 (0.719907)
Outpt time (%) = 0.000317991 (2.02249)
Other time (%) = 0.0143321 (91.1549)

Nlocal:    224 ave 256 max 192 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost:    903 ave 1116 max 690 min
Histogram: 2 0 0 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 = 44.055 Mbytes
Step step PotEng KinEng Press Lx Ly Lz 
       2            2   -3488.6569            0   -506.40727        65.28        16.32        16.32 
       3            2   -3488.6569            0   -506.40727        65.28        16.32        16.32 
Loop time of 0.016133 on 4 procs for 1 steps with 896 atoms

Pair  time (%) = 0.000932992 (5.78312)
Neigh time (%) = 0 (0)
Comm  time (%) = 0.000147104 (0.911822)
Outpt time (%) = 0.000345707 (2.14285)
Other time (%) = 0.0147072 (91.1622)

Nlocal:    224 ave 256 max 192 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost:    903 ave 1116 max 690 min
Histogram: 2 0 0 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
