# pair_style python command
## Syntax
``` LAMMPS
pair_style python cutoff
```
cutoff = global cutoff for interactions in python potential classes
## Examples
``` LAMMPS
pair_style python 2.5
pair_coeff * * py_pot.LJCutMelt lj
pair_style python 10.0
pair_coeff * * py_pot.HarmonicCut A B
pair_style hybrid/overlay coul/long 12.0 python 12.0
pair_coeff * * coul/long
pair_coeff * * python py_pot.LJCutSPCE OW NULL
```
## Description
The *python* pair style provides a way to define pairwise additive
potential functions as python script code that is loaded into LAMMPS
from a python file which must contain specific python class definitions.
This allows to rapidly evaluate different potential functions without
having to modify and re-compile LAMMPS. Due to python being an
interpreted language, however, the performance of this pair style is
going to be significantly slower (often between 20x and 100x) than
corresponding compiled code. This penalty can be significantly reduced
through generating tabulations from the python code through the
[pair_write](pair_write) command, which is supported by this style.
Only a single [pair_coeff](pair_coeff) command is used with the *python*
pair style which specifies a python class inside a python module or a
file that LAMMPS will look up in the current directory, a folder pointed
to by the `LAMMPS_POTENTIALS` environment variable or somewhere in your
python path. A single python module can hold multiple python pair class
definitions. The class definitions itself have to follow specific rules
that are explained below.
Atom types in the python class are specified through symbolic constants,
typically strings. These are mapped to LAMMPS atom types by specifying N
additional arguments after the class name in the pair_coeff command,
where N must be the number of currently defined atom types:
As an example, imagine a file *py_pot.py* has a python potential class
names *LJCutMelt* with parameters and potential functions for a two
Lennard-Jones atom types labeled as \'LJ1\' and \'LJ2\'. In your LAMMPS
input and you would have defined 3 atom types, out of which the first
two are supposed to be using the \'LJ1\' parameters and the third the
\'LJ2\' parameters, then you would use the following pair_coeff command:
``` LAMMPS
pair_coeff * * py_pot.LJCutMelt LJ1 LJ1 LJ2
```
The first two arguments **must** be \* \* so as to span all LAMMPS atom
types. The first two LJ1 arguments map LAMMPS atom types 1 and 2 to the
LJ1 atom type in the LJCutMelt class of the py_pot.py file. The final
LJ2 argument maps LAMMPS atom type 3 to the LJ2 atom type the python
file. If a mapping value is specified as NULL, the mapping is not
performed, any pair interaction with this atom type will be skipped.
This can be used when a *python* potential is used as part of the
*hybrid* or *hybrid/overlay* pair style. The NULL values are then
placeholders for atom types that will be used with other potentials.
------------------------------------------------------------------------
The python potential file has to start with the following code:
``` python
from __future__ import print_function
class LAMMPSPairPotential(object):
def __init__(self):
self.pmap=dict()
self.units='lj'
def map_coeff(self,name,ltype):
self.pmap[ltype]=name
def check_units(self,units):
if (units != self.units):
raise Exception("Conflicting units: %s vs. %s" % (self.units,units))
```
Any classes with definitions of specific potentials have to be derived
from this class and should be initialize in a similar fashion to the
example given below.
:::: note
::: title
Note
:::
The class constructor has to set up a data structure containing the
potential parameters supported by this class. It should also define a
variable *self.units* containing a string matching one of the options of
LAMMPS\' [units](units) command, which is used to verify, that the
potential definition in the python class and in the LAMMPS input match.
::::
Here is an example for a single type Lennard-Jones potential class
*LJCutMelt* in reduced units, which defines an atom type *lj* for which
the parameters epsilon and sigma are both 1.0:
``` python
class LJCutMelt(LAMMPSPairPotential):
def __init__(self):
super(LJCutMelt,self).__init__()
# set coeffs: 48*eps*sig**12, 24*eps*sig**6,
# 4*eps*sig**12, 4*eps*sig**6
self.units = 'lj'
self.coeff = {'lj' : {'lj' : (48.0,24.0,4.0,4.0)}}
```
The class also has to provide two methods for the computation of the
potential energy and forces, which have be named *compute_force*, and
*compute_energy*, which both take 3 numerical arguments:
- rsq = the square of the distance between a pair of atoms (float)
- itype = the (numerical) type of the first atom
- jtype = the (numerical) type of the second atom
This functions need to compute the (scaled) force and the energy,
respectively, and use the result as return value. The functions need to
use the *pmap* dictionary to convert the LAMMPS atom type number to the
symbolic value of the internal potential parameter data structure.
Following the *LJCutMelt* example, here are the two functions:
``` python
def compute_force(self,rsq,itype,jtype):
coeff = self.coeff[self.pmap[itype]][self.pmap[jtype]]
r2inv = 1.0/rsq
r6inv = r2inv*r2inv*r2inv
lj1 = coeff[0]
lj2 = coeff[1]
return (r6inv * (lj1*r6inv - lj2))*r2inv
def compute_energy(self,rsq,itype,jtype):
coeff = self.coeff[self.pmap[itype]][self.pmap[jtype]]
r2inv = 1.0/rsq
r6inv = r2inv*r2inv*r2inv
lj3 = coeff[2]
lj4 = coeff[3]
return (r6inv * (lj3*r6inv - lj4))
```
:::: note
::: title
Note
:::
for consistency with the C++ pair styles in LAMMPS, the *compute_force*
function follows the conventions of the Pair::single() methods and does
not return the pairwise force directly, but the force divided by the
distance between the two atoms, so this value only needs to be
multiplied by delta x, delta y, and delta z to conveniently obtain the
three components of the force vector between these two atoms.
::::
Below is a more complex example using *real* units and defines an
interaction equivalent to:
``` LAMMPS
units real
pair_style harmonic/cut
pair_coeff 1 1 0.2 9.0
pair_coeff 2 2 0.4 9.0
```
This uses the default geometric mixing. The equivalent input with pair
style *python* is:
``` LAMMPS
units real
pair_style python 10.0
pair_coeff * * py_pot.Harmonic A B
```
Note that while for pair style *harmonic/cut* the cutoff is implicitly
set to the minimum of the harmonic potential, for pair style python a
global cutoff must be set and it must be equal or larger to the implicit
cutoff of the potential in python, which has to explicitly return zero
force and energy beyond the cutoff. Also, the mixed parameters have to
be explicitly provided. The corresponding python code is:
``` python
class Harmonic(LAMMPSPairPotential):
def __init__(self):
super(Harmonic,self).__init__()
self.units = 'real'
# set coeffs: K, r0
self.coeff = {'A' : {'A' : (0.2,9.0),
'B' : (math.sqrt(0.2*0.4),9.0)},
'B' : {'A' : (math.sqrt(0.2*0.4),9.0),
'B' : (0.4,9.0)}}
def compute_force(self,rsq,itype,jtype):
coeff = self.coeff[self.pmap[itype]][self.pmap[jtype]]
r = math.sqrt(rsq)
delta = coeff[1]-r
if (r < coeff[1]):
return 2.0*delta*coeff[0]/r
else:
return 0.0
def compute_energy(self,rsq,itype,jtype):
coeff = self.coeff[self.pmap[itype]][self.pmap[jtype]]
r = math.sqrt(rsq)
delta = coeff[1]-r
if (r < coeff[1]):
return delta*delta*coeff[0]
else:
return 0.0
```
------------------------------------------------------------------------
::: {.admonition .note}
Performance Impact
The evaluation of scripted python code will slow down the computation of
pairwise interactions quite significantly. However, this performance
penalty can be worked around through using the python pair style not for
the actual simulation, but to generate tabulated potentials using the
[pair_write](pair_write) command. This will also enable GPU or
multi-thread acceleration through the GPU, KOKKOS, or OPENMP package
versions of the *table* pair style. Please see below for a LAMMPS input
example demonstrating how to build a table file:
:::
``` LAMMPS
pair_style python 2.5
pair_coeff * * py_pot.LJCutMelt lj
shell rm -f lj.table
pair_write 1 1 2000 rsq 0.01 2.5 lj.table lj
```
Note that it is strongly recommended to try to **delete** the potential
table file before generating it. Since the *pair_write* command will
always **append** to a table file, while pair style table will use the
**first match**. Thus when changing the potential function in the python
class, the table pair style will still read the old variant unless the
table file is first deleted.
After switching the pair style to *table*, the potential tables need to
be assigned to the LAMMPS atom types like this:
``` LAMMPS
pair_style table linear 2000
pair_coeff 1 1 lj.table lj
```
This can also be done for more complex systems. Please see the
*examples/python* folders for a few more examples.
------------------------------------------------------------------------
## Mixing, shift, table, tail correction, restart, rRESPA info
Mixing of potential parameters has to be handled inside the provided
python module. The python pair style simply assumes that force and
energy computation can be correctly performed for all pairs of atom
types as they are mapped to the atom type labels inside the python
potential class.
This pair style does not support the [pair_modify](pair_modify) shift,
table, and tail options.
This pair style does not write its information to [binary restart
files](restart), since it is stored in potential files. Thus, you need
to re-specify the pair_style and pair_coeff commands in an input script
that reads a restart file.
This pair style can only be used via the *pair* keyword of the
[run_style respa](run_style) command. It does not support the *inner*,
*middle*, *outer* keywords.
------------------------------------------------------------------------
## Restrictions
This pair style is part of the PYTHON package. It is only enabled if
LAMMPS was built with that package. See the [Build
package](Build_package) page for more info.
## Related commands
[pair_coeff](pair_coeff), [pair_write](pair_write), [pair style
table](pair_table)
## Default
none