a04f267b54
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10655 f3b2605a-c512-4ea7-a41b-209d697bcdaa
56 lines
1.7 KiB
Plaintext
56 lines
1.7 KiB
Plaintext
# run018 <017/tolammps.py -> input.lammps
|
|
# T->0.3 harmonic->quartic
|
|
# Np=900
|
|
# f=6
|
|
# dens = 0.80
|
|
# rigid wall: none
|
|
|
|
log harmonic_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 quartic
|
|
#angle_style harmonic
|
|
pair_style lj/cut 2.5
|
|
pair_modify table 0
|
|
special_bonds lj 1.0 1.0 1.0
|
|
|
|
read_data harmonic_bonds.init
|
|
|
|
# k b1 b2 rc U0
|
|
bond_coeff 1 1434.3 -0.7589 0.00 1.5 67.2234
|
|
pair_coeff * * 1.0 1.0 2.5
|
|
|
|
timestep 0.005
|
|
fix 1 all npt temp 0.3 0.3 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
|
|
reset_timestep 0
|
|
|
|
|
|
########################################################################
|
|
variable l equal xhi
|
|
#region MESH block xlo xhi ylo yhi zlo zhi
|
|
region MESH block -$l $l -$l $l -$l $l
|
|
group MESH region MESH
|
|
# ID group atc PhysicsType ParameterFile
|
|
fix ATC all atc field
|
|
fix_modify ATC fields add mass_density energy stress heat_flux
|
|
# 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 off
|
|
fix_modify ATC output nodeset all average energy
|
|
fix_modify ATC output nodeset all average stress
|
|
fix_modify ATC output harmonic_bondsFE 100 full_text binary tensor_components
|
|
########################################################################
|
|
|
|
dump d1 all custom 1000 config.dmp id type mol x y z ix iy iz
|
|
run 1000
|