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.
Prerequisites¶
To use QMCPack, you need to load the Singularity module, as QMCPack is provided in a Singularity container.
Loading the Singularity Module¶
Before running QMCPack, ensure that the singularity module is loaded. You can do this by running:
module load singularity
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 one can easily run QMCPack by executing qmcpack command.
For multi-node run following command has to be present in 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>