Quantum ESPRESSO is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials:
- PWscf (Plane-Wave Self-Consistent Field)
- FPMD (First Principles Molecular Dynamics)
- CP (Car-Parrinello)
Licensing Terms and Conditions
Quantum ESPRESSO is an open initiative, in collaboration with many groups world-wide, coordinated by the Quantum ESPRESSO Foundation. Scientific work done using Quantum ESPRESSO should contain an explicit acknowledgment and reference to the main papers (see Quantum Espresso Homepage for the details).
ALPS (GH200)
Setup
Download the uenv image for QuantumESPRESSO:
# List available images uenv image find quantumespresso # Pull the image of interest uenv image pull quantumespresso/v7.4:v2
QuantumESPRESSO can be compiled from source using the above uenv. The procedure is described in https://eth-cscs.github.io/alps-uenv/uenv-qe/#building-a-custom-version.
How to Run
Either run uenv start quantumespresso/v7.4 and then submit the job or set --uenv sbatch option accordingly. The following sbatch script can be used as a template.
#SBATCH -N 1 #SBATCH --ntasks-per-node=4 #SBATCH -A <account> #SBATCH --uenv=quantumespresso/v7.4:v2 export OMP_NUM_THREADS=20 export MPICH_GPU_SUPPORT_ENABLED=1 export OMP_PLACES=threads srun -u --cpu-bind=socket wrapper.sh /user-environment/env/default/bin/pw.x < pw.in
where wrapper.sh starts the mps server and ensures that CUDA_VISIBLE_DEVICES is set to the GPU on the same module the task is running, it can be found in Oversubscription of GPU cards.
Scaling
QuantumESPRESSO is currently suffering from poor scaling on GH. Similar behavior as in the strong scaling plot for AUSURF112 (https://github.com/QEF/benchmarks) is expected.
