# run019 <016/tolammps.py -> input.lammps
# T=0.3 harmonic
# Np=900
# f=6
# dens = 0.80
# rigid wall: none

log             quartic_bonds.log
echo            both
units           lj
lattice		sc 1.0
boundary        p p p
neighbor        1.0 bin
neigh_modify    every 5 delay 0 check yes

atom_style      full
bond_style      harmonic 
#angle_style	harmonic
pair_style      lj/cut 2.5
pair_modify     table 0
special_bonds   lj 0.0 1.0 1.0

read_data    	quartic_bonds.data

special_bonds   lj 0.0 1.0 1.0  

bond_coeff      1 100.0 1.0 

pair_coeff	* * 1.0 1.0  2.5

timestep        0.005

fix             NPT all npt temp 1.0 1.0  1.0  iso 0.1 0.1 10.0

thermo_style    custom step temp etotal evdwl ebond pxx pyy pzz lz 
thermo_modify   flush yes
thermo          100

########################################################################
variable        l equal xhi
region          MESH  block -$l $l -$l $l -$l $l
group           MESH  region MESH
#               ID  group atc PhysicsType ParameterFile
fix             ATC MESH  atc field
fix_modify      ATC atom_element_map eulerian 100
fix_modify      ATC fields add mass_density energy stress
##               ID  part keywords    nx ny nz region
fix_modify      ATC mesh  create 4 4 1 MESH p p p
fix_modify      ATC bond_interactions on
fix_modify      ATC pair_interactions on
fix_modify      ATC output nodeset all average energy
fix_modify      ATC output nodeset all average stress
fix_modify      ATC output quartic_bondsFE 100 full_text binary tensor_components
#########################################################################

reset_timestep	0

dump            d1 all custom 10000 config.dmp id type mol x y z ix iy iz

run             400