---
title: Quantum Espresso
keywords: Quantum Espresso software, compile
summary: "Quantum Espresso code for electronic-structure calculations and materials modeling at the nanoscale"
sidebar: merlin7_sidebar
toc: false
permalink: /merlin7/quantum-espresso.html
---

## Quantum ESPRESSO

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).

## How to run on Merlin7
### A100 nodes
```bash
module purge
module use Spack
module use unstable
module load nvhpc/25.3 openmpi/main-6bnq-A100-gpu quantum-espresso/7.4.1-nxsw-gpu-omp
```
### GH nodes
```bash
module purge
module use Spack
module use unstable
module load nvhpc/24.11 openmpi/main-7zgw-GH200-gpu quantum-espresso/7.4-gpu-omp
```

### SBATCH A100, 1 GPU, 64 OpenMP threads, one MPI rank example
```bash
#!/bin/bash
#SBATCH --no-requeue
#SBATCH --job-name="si64"
#SBATCH --get-user-env
#SBATCH --output=_scheduler-stdout.txt
#SBATCH --error=_scheduler-stderr.txt
#SBATCH --partition=a100-daily
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=1
#SBATCH --time=06:00:00
#SBATCH --cpus-per-task=64
#SBATCH --cluster=gmerlin7
#SBATCH --gpus=1
#SBATCH --hint=nomultithread

export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK
export OMP_PROC_BIND=spread
export OMP_PLACES=threads

# Load necessary modules
module purge
module use Spack
module use unstable
module load nvhpc/25.3 openmpi/main-6bnq-A100-gpu quantum-espresso/7.4.1-nxsw-gpu-omp

"srun" '$(which pw.x)' '-npool' '1' '-in' 'aiida.in'  > "aiida.out"
```

## Developing your own GPU code
### Spack
1. ```spack config edit ```
2. Add granularity: microarchitectures to your config (if you use nvhpc compiler! Not needed for CPU builds!)
```bash
spack:
  concretizer:
    targets:
      granularity: microarchitectures
```
3. ```spack add quantum-espresso@develop +cuda +mpi +mpigpu hdf5=parallel %nvhpc arch=linux-sles15-zen3 # GPU```
3. ```spack add quantum-espresso@develop +mpi hdf5=parallel %gcc # CPU```
4.
```bash
mkdir -p /afs/psi.ch/sys/spack/user/$USER/spack-environment/quantum-espresso
cd /afs/psi.ch/sys/spack/user/$USER/spack-environment/quantum-espresso
git clone https://gitlab.com/QEF/q-e.git
```
5. ```spack develop quantum-espresso@develop```
6. ```spack install -v```

### Environment modules
#### CPU
```bash
module purge
module use Spack
module use unstable
module load gcc/12.3 openmpi/main-syah fftw/3.3.10.6-omp hdf5/1.14.5-t46c openblas/0.3.29-omp cmake/3.31.6-oe7u

cd <path to QE source directory>
mkdir build
cd build

cmake -DQE_ENABLE_MPI:BOOL=ON -DQE_ENABLE_OPENMP:BOOL=ON -DCMAKE_C_COMPILER:STRING=mpicc -DCMAKE_Fortran_COMPILER:STRING=mpif90 -DQE_ENABLE_HDF5:BOOL=ON ..
make [-jN]
```
#### A100
```bash
module purge
module use Spack
module use unstable
module load nvhpc/25.3 openmpi/main-6bnq-A100-gpu fftw/3.3.10.6-qbxu-omp hdf5/develop-2.0-rjgu netlib-scalapack/2.2.2-3hgw cmake/3.31.6-oe7u

cd <path to QE source directory>
mkdir build
cd build

cmake -DQE_ENABLE_MPI:BOOL=ON -DQE_ENABLE_OPENMP:BOOL=ON -DQE_ENABLE_SCALAPACK:BOOL=ON -DQE_ENABLE_CUDA:BOOL=ON -DQE_ENABLE_MPI_GPU_AWARE:BOOL=ON -DQE_ENABLE_OPENACC:BOOL=ON -DCMAKE_C_COMPILER:STRING=mpicc -DCMAKE_Fortran_COMPILER:STRING=mpif90 -DQE_ENABLE_HDF5:BOOL=ON ..
make [-jN]

```
#### GH200
Unfortunately this doesn't work with the develop version of Q-E, it fails at ~40% because of an internal error. This could be solved with a new nvhpc compiler, but since PSI decided to go away from GH nodes I am not sure this is worth invastigating. Please go back to A100 or try to correct the fortran module that fails...

```bash
module purge
module use Spack
module use unstable
module load nvhpc/24.11 openmpi/main-7zgw-GH200-gpu fftw/3.3.10-omp hdf5/1.14.5-zi5b nvpl-blas/0.3.0-omp nvpl-lapack/0.2.3.1-omp netlib-scalapack/2.2.0 cmake/3.30.5-f4b7

cd <path to QE source directory>
mkdir build
cd build

cmake -DQE_ENABLE_MPI:BOOL=ON -DQE_ENABLE_OPENMP:BOOL=ON -DQE_ENABLE_SCALAPACK:BOOL=ON -DQE_ENABLE_CUDA:BOOL=ON -DQE_ENABLE_MPI_GPU_AWARE:BOOL=ON -DQE_ENABLE_OPENACC:BOOL=ON -DCMAKE_C_COMPILER:STRING=mpicc -DCMAKE_Fortran_COMPILER:STRING=mpif90 -DQE_ENABLE_HDF5:BOOL=ON ..
make [-jN]
```