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lammps/examples/USER/atc/cauchy_born/in.flying_cube
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# 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"
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