This folder contains an example to run LAMMPS as a client, exchanging information on the atomic configurations, energy and forces with the [http://ipi-code.org](i-PI Python interface). These examples require a working copy of i-PI and compiling LAMMPS in a UNIX environment. i-PI can be installed from source or from pip. Please refer to the documentation for up-to-date installation instruction.

Note that the i-PI examples listed here have been tested to work with the 3.0 version of i-PI. Refer to the LAMMPS examples distributed with i-PI if you are using a different 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 (>=3.5) version of Python and Numpy, and the public version of i-PI. You can then run i-PI by executing

   $PATHTOIPI/i-pi i-pi_input.xml

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

   $LAMMPS -in in.graphene

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