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.