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 an Apptainer container. The module QuantumESPRESSO/QuantumESPRESSO-6.7-foss-2019b is available on Sling CVMFS.
Example of building an Apptainer container for QE
GPU
NVIDIA NGC catalog provides an optimized container for the Quantum Espresso GPU that you can compile with the command:
apptainer build --fakeroot qe-gpu-<tag>.sif docker://nvcr.io/hpc/quantum_espresso:<tag>
apptainer 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 Apptainer container on GPU
QE Apptainer containers with GPU support are already available on the cluster, at the directory:
/ceph/hpc/software/containers/singularity/images/
apptainer 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 apptainer exec --nv /ceph/hpc/software/containers/singularity/images/qe-6.7-gpu.sif pw.x -inp