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in.python
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Created
Sun, Oct 13, 11:46
Size
1 KB
Mime Type
text/x-python
Expires
Tue, Oct 15, 11:46 (2 d)
Engine
blob
Format
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Handle
21372505
Attached To
rLAMMPS lammps
in.python
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# 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
"""
def simple():
import exceptions
print "Inside simple function"
try:
foo += 1
except Exception, 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
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