def test_md(self):
s = Structure.from_spacegroup(225, Lattice.cubic(3.62126), ["Cu"],
[[0, 0, 0]])
ld = LammpsData.from_structure(s, atom_style="atomic")
ff = "\n".join(["pair_style eam", "pair_coeff * * Cu_u3.eam"])
md = LammpsRun.md(data=ld,
force_field=ff,
temperature=1600.0,
nsteps=10000)
md.write_inputs(output_dir="md")
with open(os.path.join("md", "in.md")) as f:
md_script = f.read()
script_string = """# Sample input script template for MD
# Initialization
units metal
atom_style atomic
# Atom definition
read_data md.data
#read_restart md.restart
# Force field settings (consult official document for detailed formats)
pair_style eam
pair_coeff * * Cu_u3.eam
# Create velocities
velocity all create 1600.0 142857 mom yes rot yes dist gaussian
# Ensemble constraints
#fix 1 all nve
fix 1 all nvt temp 1600.0 1600.0 0.1
#fix 1 all npt temp 1600.0 1600.0 0.1 iso $pressure $pressure 1.0
# Various operations within timestepping
#fix ...
#compute ...
# Output settings
#thermo_style custom ... # control the thermo data type to output
thermo 100 # output thermo data every N steps
#dump 1 all atom 100 traj.*.gz # dump a snapshot every 100 steps
# Actions
run 10000
"""
self.assertEqual(md_script, script_string)
self.assertTrue(os.path.exists(os.path.join("md", "md.data")))
def test_md(self):
s = Structure.from_spacegroup(225, Lattice.cubic(3.62126),
["Cu"], [[0, 0, 0]])
ld = LammpsData.from_structure(s, atom_style="atomic")
ff = "\n".join(["pair_style eam", "pair_coeff * * Cu_u3.eam"])
md = LammpsRun.md(data=ld, force_field=ff, temperature=1600.0,
nsteps=10000)
md.write_inputs(output_dir="md")
with open(os.path.join("md", "in.md")) as f:
md_script = f.read()
script_string = """# Sample input script template for MD
# Initialization
units metal
atom_style atomic
# Atom definition
read_data md.data
#read_restart md.restart
# Force field settings (consult official document for detailed formats)
pair_style eam
pair_coeff * * Cu_u3.eam
# Create velocities
velocity all create 1600.0 142857 mom yes rot yes dist gaussian
# Ensemble constraints
#fix 1 all nve
fix 1 all nvt temp 1600.0 1600.0 0.1
#fix 1 all npt temp 1600.0 1600.0 0.1 iso $pressure $pressure 1.0
# Various operations within timestepping
#fix ...
#compute ...
# Output settings
#thermo_style custom ... # control the thermo data type to output
thermo 100 # output thermo data every N steps
#dump 1 all atom 100 traj.*.gz # dump a snapshot every 100 steps
# Actions
run 10000
"""
self.assertEqual(md_script, script_string)
self.assertTrue(os.path.exists(os.path.join("md", "md.data")))