QMCPack Usage Guide¶
Introduction¶
QMCPack is a Quantum Monte Carlo (QMC) software designed to perform QMC calculations for electronic structure in condensed matter physics and materials science. This guide will walk you through setting up and running QMCPack on our HPC system Devana using Singularity containers.
Available Versions¶
The following versions of QMCPack are currently available:
- Runtime dependencies:
- singularity/ce-3.11.0
QMCPack is available as a container; use Singularity to run it. First load the Singularity module with the following command:
module load singularity/ce-3.11.0
The container is located at /storage-apps/software/qmcpack/3.16/qmcpack_v3.16.0_with_nexus.sif.
Running QMCPack¶
To run QMCPack, execute the container with the following command:
singularity run --nv /storage-apps/software/qmcpack/3.16/qmcpack_v3.16.0_with_nexus.sif
The --nv flag enables GPU support, which is essential if you're running QMCPack on nodes with GPUs. Please refer to the Singularity page in our docs or the manual for more information.
After running the container, you can easily run QMCPack by executing the qmcpack command.
For multi-node runs, the following command must be present in the sbatch script:
srun --mpi=pmi2 [srun_flags] singularity run --nv [singularity_flags] /storage-apps/software/qmcpack/3.16/qmcpack_v3.16.0_with_nexus.sif <input.xml>