in.python
03662ee700d7lammps-icms

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