The glotzerlab-software image and the singularity cache are large, store them in your scratch directory:
$ cd $SCRATCH
$ export SINGULARITY_CACHEDIR=$SCRATCH/.singularity
Download the image with support for Anvil:
$ singularity pull software.sif docker://glotzerlab/software:anvil
Use the following commands in your job scripts or interactively to execute software inside the container:
command arguments with the command and arguments you wish to run. For example:
Serial (or multithreaded) CPU jobs:
mpirun -n 1 singularity exec --bind /anvil $SCRATCH/software.sif command arguments
MPI parallel CPU jobs:
mpirun singularity exec --bind /anvil $SCRATCH/software.sif command arguments
You must use
mpirun to launch parallel jobs.
srun is not compatible with the MPI library
installed inside the container.
This container is compatible with
openmpi/4.0.6 which is loaded by default on Anvil.
The container is built with GPU support but GPU jobs have not been tested on Anvil.