QuantumEspresso Singularity Container

A Singularity container, hosting QuantumEspresso 5.4 on CentOS 7, compiled using Intel Compilers (static-linking) and Intel MPI (Version 5.1.3.223).

This repository contains two Singularity Recipe files:

• Singularity recipe file contains an image designed to be built in the Bridge HPC cluster.
• Singularity-generic recipe file is more of a generic image that can be used in any cluster with some extra work.

Concept

The recipe was created with the following requirements in mind:

• QuantumEspresso should be built using Intel compilers (statically-linked for the most part)
• Installing the whole Intel compilers suite into the container is a bad idea, we should mount the compiler path within the container instead
• Intel MPI dependencies (which cannot be linked statically) are installed into the container

For furhter details, please refer to the full article Singularity Containers at IAU’s HPC Center: QuantunEspresso as an Example

Building Singularity-generic

Before you can build Singularity-generic recipe, you need to change the mount target in the recipe file to match the IP/path of where you store your Intel compilers:

echo "Mounting /mountpoint"
mount -t nfs 10.20.30.40:/original/mountpoint /mountpoint 

echo "Sourcing Intel Compilers"
source /mountpoint/parallel_studio_xe_2016.4.072/psxevars.sh

Running the Container

After building the image, QuantumEspresso can be run as follows, using Intel MPI. It is a good idea to set I_MPI_DEBUG to verbose mode so that you can make sure the communications go through the fabric — not the Ethernet — in case your cluster is backed by an InfiniBand interconnect:

mpirun -genv I_MPI_DEBUG=5 -hostfile ./hosts -np 16 singularity run ./qe.img pw.x < input_file