# This test evaluates Hardy fields for a small block of LJ material
# that's undergoing translation in the x-direction through the 
# periodic boundary.
echo both
log            log.flying_cube 
units          real
atom_style     atomic
variable       lattice_constant equal 5.256227487 
variable       c equal 6
variable       L equal (${lattice_constant}*$c)
variable       V equal $L*$L*$L
print          "Volume : $V"
variable       s equal 10
variable       dt equal 0.1
variable       v equal 0.1
variable       m equal 39.95
# create system
lattice        fcc ${lattice_constant}  origin 0.01 0.01 0.01
region         box block 0 $c 0 $c 0 $c
boundary       p p p
# boundary       p s s
create_box     1 box
create_atoms   1 region box
mass           1 $m
group          all region box
pair_style     lj/cut 13.5  
pair_coeff     1 1 0.238 3.405 
# define region
neighbor       1.0 bin
neigh_modify   delay 0 every 200 check no
# neigh_modify   delay 0 every $n
reset_timestep 0
thermo         $s
compute_modify thermo_temp extra 0
thermo_style   custom step temp pxx pyy pzz etotal lx ly lz
timestep       ${dt}
min_modify     line quadratic
minimize       0. 0. 1000 1000
reset_timestep 0
variable       xLO equal xlo
variable       xHI equal xhi
variable       yLO equal ylo
variable       yHI equal yhi
variable       zLO equal zlo
variable       zHI equal zhi
# region         BOX block ${xLO} ${xHI} ${yLO} ${yHI} ${zLO} ${zHI} units box
region         BOX block ${xLO} ${xHI} -0.5 31.7 -0.5 31.7 units box
fix            ATC all atc field
fix_modify     ATC mesh create 1 1 1 box p p p 
fix_modify     ATC  fields add stress velocity displacement
fix_modify     ATC  fields add temperature kinetic_temperature
fix_modify     ATC  fields add internal_energy energy 
fix_modify     ATC  output flying_cubeFE $s text binary tensor_components
# fix_modify     ATC  atomic_output flying_cubeMD $m text binary tensor_components
dump           dumpfc all atom $s flying_cube.dmp
velocity       all set $v 0.0 0.0 units box
fix            NVE all nve
run            3500
variable       c equal 48.88821291*48.88821291/(3.*0.0019872067)
variable       T equal $m*$v*$v*$c
print  "kinetic temperature: $T"