gitea-pages/pages/merlin7/05-Software-Support/quantum-espresso.md

title, keywords, summary, sidebar, toc, permalink

title	keywords	summary	sidebar	toc	permalink
Quantum Espresso	Quantum Espresso software, compile	Quantum Espresso code for electronic-structure calculations and materials modeling at the nanoscale	merlin7_sidebar	false	/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

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

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

#!/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!)

spack:
  concretizer:
    targets:
      granularity: microarchitectures

3. spack add quantum-espresso@develop +cuda +mpi +mpigpu hdf5=parallel %nvhpc arch=linux-sles15-zen3 # GPU
4. spack add quantum-espresso@develop +mpi hdf5=parallel %gcc # CPU

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

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

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

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

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]