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Quantum Espresso

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:

Text Only
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

7.5

CPU nodes

Bash
module purge
module use Spack unstable
module load gcc/12.3 openmpi/5.0.9-xqhy-A100-gpu quantum-espresso/7.5-zfwh-omp

GH nodes

Bash
module purge
module use Spack unstable
module load nvhpc/25.7 openmpi/4.1.8-l3jj-GH200-gpu quantum-espresso/7.5-2ysd-gpu-omp

7.4.1

A100 nodes

Bash
module purge
module use Spack 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 unstable
module load nvhpc/25.3 openmpi/5.0.7-e3bf-GH200-gpu quantum-espresso/7.4.1-gxvj-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 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:
    unify: false
    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
  5. spack develop quantum-espresso@develop # clone the code under /afs/psi.ch/sys/spack/user/$USER/spack-environment/quantum-espresso
  6. Make changes in /afs/psi.ch/sys/spack/user/$USER/spack-environment/quantum-espresso
  7. Build: spack install [-jN] -v --until=build quantum-espresso@develop

Environment modules

CPU

Pipeline

Bash
module purge
module use Spack unstable
module load gcc/12.3 openmpi/main-syah fftw/3.3.10.6-qbxu-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

Pipeline

Bash
module purge
module use Spack 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

Pipeline

Bash
salloc --partition=gh-daily --clusters=gmerlin7 --time=08:00:00 --ntasks=4 --nodes=1 --gpus=1 --mem=40000 $SHELL
ssh <allocated_gpu>
module purge
module use Spack unstable
module load nvhpc/25.3 openmpi/5.0.7-e3bf-GH200-gpu fftw/3.3.10-sfpw-omp hdf5/develop-2.0-ztvo nvpl-blas/0.4.0.1-3zpg nvpl-lapack/0.3.0-ymy5  netlib-scalapack/2.2.2-qrhq cmake/3.31.6-5dl7

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]

Q-E-SIRIUS

SIRIUS enabled fork of QuantumESPRESSO

CPU

Bash
module purge
module use Spack unstable
module load gcc/12.3 openmpi/5.0.8-mx6f q-e-sirius/1.0.1-dtn4-omp

A100 nodes

Bash
module purge
module use Spack unstable
module load gcc/12.3 openmpi/5.0.8-lsff-A100-gpu q-e-sirius/1.0.1-7snv-omp

GH nodes

Bash
module purge
module use Spack unstable
module load gcc/12.3 openmpi/5.0.8-tx2w-GH200-gpu q-e-sirius/1.0.1-3dwi-omp