ASE Manual Release 3.6.1.2825 CAMd - CampOS Wiki

ASE Manual, Release 3.6.1.2828
“LAMMPS has potentials for soft materials (biomolecules, polymers) and solid-state materials (metals,
semiconductors) and coarse-grained or mesoscopic systems. It can be used to model atoms or,
more generically, as a parallel particle simulator at the atomic, meso, or continuum scale.”
Environment variables
The environment variable LAMMPS_COMMAND should contain the path to the lammps binary, or more generally,
a command line possibly also including an MPI-launcher command. For example (in a Bourne-shell compatible
environment):
$ export LAMMPS_COMMAND=/path/to/lmp_binary
or possibly something similar to
$ export LAMMPS_COMMAND="/path/to/mpirun --np 4 lmp_binary"
LAMMPS Calculator
The LAMMPS calculator first appeared in ASE version 3.5.0. At the time of the release of ASE 3.5.0, the
LAMMPS calculator is still in a fairly early stage of development (if you are missing some feature, consider
checking out the source code development tree or some more recent version of ASE).
class lammps.LAMMPS(..., parameters={}, files=[], ...)
Below follows a list with a selection of parameters
keyword
type default
value
description
files list[] List of files needed by LAMMPS. Typically a list of potential files.
parameters dict{} Dictionary with key-value pairs corresponding to commands and arguments.
Command-argument pairs provided here will be used for overriding the the
calculator defaults.
Example
A simple example.
from ase import Atoms, Atom
from ase.calculators.lammps import LAMMPS
a = [6.5, 6.5, 7.7]
d = 2.3608
NaCl = Atoms([Atom(’Na’, [0, 0, 0]),
Atom(’Cl’, [0, 0, d])],
cell=a, pbc=True)
calc = LAMMPS()
NaCl.set_calculator(calc)
print NaCl.get_stress()
Molecular Modelling Toolkit
class mmtk.MMTK
7.14. Calculators 127