Quantum ESPRESSO
Quantum Espresso is a software package based on density functional theory (DFT). It uses PWcf, PHONONH; CP90, FPMD, and Wannier.
License
Quantum Espresso is a free program released under the GNU General Public License.
Installation
Quantum Espresso is available on the cluster either as a module or as a Singularity container. The module QuantumESPRESSO/QuantumESPRESSO-6.7-foss-2019b is available on Sling CVMFS.
Example of building a Singularity container for QE
GPU
NVIDIA NGC catalog provides an optimized container for the Quantum Espresso GPU that you can compile with the command:
singularity build --fakeroot qe-gpu-<tag>.sif docker://nvcr.io/hpc/quantum_espresso:<tag>
singularity build --fakeroot qe-gpu-<tag>.sif docker://nvcr.io/hpc/quantum_espresso:qe-7.1
If you don't have admin rights on the system, use the --fakeroot switch to build the container. If the switch is not enabled, write to support@sling.si.
SLURM
Example using Singularity container on GPU
QE Singularity containers with GPU support are already available on the cluster, at the directory:
/ceph/hpc/software/containers/singularity/images/
singularity exec --nv /ceph/hpc/software/containers/singularity/images/qe-6.7-gpu.sif pw.x <arguments>
Example of SBATCH script
#!/bin/bash
#SBATCH --nodes=1
#SBATCH --ntasks=4 # Number of MPI processes
#SBATCH --ntasks-per-node=4 # Number of MPI processes
#SBATCH --cpus-per-task=4 # Number of OpenMP thredas
#SBATCH --ntasks-per-core=1
#SBATCH --gres=gpu:4
#SBATCH --partition=gpu
export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK
srun --mpi=pmix_v3 singularity exec --nv /ceph/hpc/software/containers/singularity/images/qe-6.7-gpu.sif pw.x -inp