# This test calculates Hardy fields for a system 
# underdoing dynamics at a finite temperature.
units   real
atom_style  atomic
echo both
dimension 3
boundary  p p p
lattice 	fcc  5.376 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1
region  	box block 0 5 0 5 0 5
read_data	nvt.init
pair_style  lj/cut 13.0
pair_coeff	1 1 0.2381 3.405
group		internal region box

fix         ATC internal atc field
fix_modify  ATC mesh create 1 1 1 box p p p
fix_modify  ATC atom_element_map eulerian 100
fix_modify  ATC fields none
fix_modify  ATC fields add mass_density energy stress temperature kinetic_temperature
fix_modify  ATC fields add velocity thermal_energy kinetic_energy
fix_modify  ATC output nvtFE 100 text
fix         PP  internal atc field
fix_modify  PP  filter type step # defaults to running
fix_modify  PP  filter on
fix_modify  PP  mesh create 1 1 1 box p p p
fix_modify  PP  atom_element_map eulerian 100
fix_modify  PP  fields add mass_density energy stress temperature kinetic_temperature
fix_modify  PP  fields add velocity thermal_energy kinetic_energy
fix_modify  PP  output nvtPP 100 text
thermo		100
compute_modify	thermo_temp extra 0
thermo_style 	custom step temp etotal ke pe press vol
timestep 	4.0
reset_timestep	0
# NOTE fixes performing time integration (init_integrate/final_integrate) should be defined after atc
fix 		NVT all nvt temp 30 30 10.0 drag 0.2 tchain 1
log		nvt.log
run 		1000