			i-PI path integral interface examples
			=====================================

			This folder contains a couple of examples to run LAMMPS as a client,
			exchanging information on the atomic configurations, energy and forces
			with the i-PI Python interface
			[http://epfl-cosmo.github.io/gle4md/index.html?page=ipi]. These
			examples require a working copy of i-PI and compiling LAMMPS in a UNIX
			environment. Note that a copy of i-PI is provided with LAMMPS, in the
			tools/i-pi directory.

			Note that the i-PI examples listed here are designed for the public V1.0
			version of i-PI. Refer to the LAMMPS examples distributed with i-PI if you
			are using a development version.

			Path integral simulation of graphene
			------------------------------------

			The example in this folder uses the external wrapper i-PI to perform
			path integral molecular dynamics simulation of a graphene sheet, using
			LAMMPS as the force back-end. The output is generated by i-PI. Please
			refer to its documentation for an explanation of the input parameters
			and the format of the output.

			How to run i-PI
			---------------

			You should have a relatively recent (>=2.5) version of Python and Numpy,
			and the public version of i-PI. You can then run i-PI by executing

			```bash
			$PATHTOIPI/i-pi i-pi_input.xml
			```

			In a separate terminal, then, you should run LAMMPS compiled to provide
			fix_ipi functionalities.

			```bash
			$LAMMPS < in.graphene
			```

			You can run multiple instances of LAMMPS if you want to exploit the
			parallelism over the path integral beads.

lammps/examples/USER/misc/i-pi/README
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