# 3d Lennard-Jones melt with Python functions added

units lj

atom_style atomic

lattice fcc 0.8442

region box block 0 10 0 10 0 10

create_box 1 box

create_atoms 1 box

mass 1 1.0

velocity all create 1.44 87287 loop geom

pair_style lj/cut 2.5

pair_coeff 1 1 1.0 1.0 2.5

neighbor 0.3 bin

neigh_modify delay 0 every 1 check yes

fix 1 all nve

run 10

# 1st Python function

# example of catching a syntax error

python simple here """

from __future__ import print_function

def simple():

foo = 0

print("Inside simple function")

try:

foo += 1

except Exception as e:

print("FOO error:", e)

"""

python simple invoke

# 2nd Python function

# example of returning the function value to a python-style variable

# invoke it twice

variable fact python factorial

python factorial input 1 v_n return v_fact format ii here """

def factorial(n):

if n == 1: return 1

return n*factorial(n-1)

"""

variable n string 10

python factorial invoke

print "Factorial of $n = ${fact}"

variable n string 20

python factorial invoke

print "Factorial of $n = ${fact}"

# 3rd Python function

# example of calling back to LAMMPS and writing a run loop in Python

variable cut string 0.0

python loop input 4 10 1.0 -4.0 SELF format iffp file funcs.py

python loop invoke