Quantum ESPRESSO/PWSCF¶

Quantum ESPRESSO is an integrated suite of computer codes for electronic structure calculations and materials modeling at the nanoscale. It builds on the electronic structure codes PWscf, PHONON, CP90, FPMD, and Wannier. It is based on density-functional theory, plane waves, and pseudopotentials (both norm-conserving and ultrasoft).

Availability and Supported Architectures at NERSC¶

Quantum ESPRESSO is available at NERSC as a provided support level package. Quantum ESPRESSO 7.x supports GPU execution.

Versions Supported¶

Use the module avail espresso command to see a full list of available sub-versions.

Application Information, Documentation, and Support¶

Quantum ESPRESSO is freely available and can be downloaded from the Quantum ESPRESSO home page. See the preceding link for more resources, including documentation for building the code and preparing input files, tutorials, pseudopotentials, and auxiliary software. For troubleshooting, see the FAQ for solutions to common issues encountered while building and running the package. See the Quantum ESPRESSO users forum and mail archives for additional support-related questions. For help with issues specific to the NERSC module, please file a support ticket.

Using Quantum ESPRESSO at NERSC¶

Use the module spider command to see which versions are available and module load espresso/<version> to load the environment:

nersc$ module spider espresso
        espresso/7.0-libxc-5.2.2-cpu
        espresso/7.0-libxc-5.2.2-gpu
        espresso/7.1-libxc-6.1.0-cpu

nersc$ module load espresso/7.0-libxc-5.2.2-gpu

The preceding command loads Quantum ESPRESSO 7.0 built for GPUs and linked to the LibXC v5.2.2 density functional library.

Sample Job Scripts¶

See the example jobs page for additional examples and information about jobs. For all routines except pw.x, run Quantum ESPRESSO in full MPI mode as there is currently no efficient OpenMP implementation available.

#!/bin/bash
#SBATCH --qos=regular
#SBATCH --nodes=2
#SBATCH --ntasks-per-node=4
#SBATCH --gpus-per-task=1
#SBATCH --gpu-bind=map_gpu:0,1,2,3
#SBATCH -C gpu
#SBATCH -t 02:00:00
#SBATCH -J my_job

export SLURM_CPU_BIND="cores"
export OMP_PROC_BIND=spread
export OMP_PLACES=threads
export OMP_NUM_THREADS=1

module load espresso/7.0-libxc-5.2.2-gpu
srun pw.x -npool 2 -ndiag 1 -input scf.in

#!/bin/bash
#
# Run on 4 nodes using 16 MPI ranks-per-node
#  using 8 OpenMP threads-per-MPI-rank
#
#SBATCH --qos=regular
#SBATCH --nodes=4
#SBATCH --ntasks-per-node=16
#SBATCH --cpus-per-task=16
#SBATCH -C cpu
#SBATCH -t 2:00:00

export SLURM_CPU_BIND="cores"
export OMP_PROC_BIND=spread
export OMP_PLACES=threads
export OMP_NUM_THREADS=8
export HDF5_USE_FILE_LOCKING=FALSE

# QE parallelization parameters (problem-dependent)
nimage=1
npool=1
nband=16
ntg=1
ndiag=1

flags="-nimage $nimage -npool $npool -nband $nband -ntg $ntg -ndiag $ndiag"

module load espresso/7.0-libxc-5.2.2-cpu
srun pw.x $flags -input test.in >& test.out 

Building Quantum ESPRESSO from Source¶

Some users may be interested in tweaking the Quantum ESPRESSO build parameters and building QE themselves. Quantum ESPRESSO tarballs are available for download at the developers' download page. Our build instructions for the QE module are listed below.

perlmutter$ export LC_ALL=C
perlmutter$ module load gpu ; module swap PrgEnv-gnu PrgEnv-nvidia ; module unload darshan ; module unload cray-libsci ; module load cray-fftw ; module load cray-hdf5-parallel
perlmutter$ ./configure CC=cc CXX=CC FC=ftn MPIF90=ftn --with-cuda=$CUDA_HOME --with-cuda-cc=80 --with-cuda-runtime=11.7 --enable-openmp --enable-parallel --with-scalapack=no FFLAGS="-Mpreprocess" FCFLAGS="-Mpreprocess" LDFLAGS="-acc"
perlmutter$ make all

BLAS_LIBS      = ${CRAY_NVIDIA_PREFIX}/compilers/lib/libblas.so
LAPACK_LIBS    = ${CRAY_NVIDIA_PREFIX}/compilers/lib/liblapack.so ${CRAY_NVIDIA_PREFIX}/compilers/lib/libblas.so
FFT_LIBS       = $(FFTW_DIR)/libfftw3.so \
               $(FFTW_DIR)/libfftw3_threads.so \
               $(FFTW_DIR)/libfftw3_omp.so \
               ${CUDALIB}  -lstdc++
HDF5_LIBS = $(HDF5_DIR)/lib/libhdf5hl_fortran.so \
                $(HDF5_DIR)/lib/libhdf5_hl.so \
                $(HDF5_DIR)/lib/libhdf5_fortran.so \
                $(HDF5_DIR)/lib/libhdf5.so -lz -ldl

DFLAGS         =  -D__CUDA -D__FFTW3 -D__MPI -D_OPENACC

perlmutter$ module load cpu ; module load PrgEnv-gnu ; module load cray-hdf5-parallel ; module load cray-fftw ; module unload cray-libsci ; module unload darshan 
perlmutter$ ./configure CC=gcc CXX=CC FC=gfortran MPIF90=ftn --enable-openmp --enable-parallel --disable-shared --with-scalapack=yes --with-hdf5=${HDF5_DIR}
perlmutter$ make all

FFT_LIBS       = $(FFTW_DIR)/libfftw3.so \
               $(FFTW_DIR)/libfftw3_threads.so \
               $(FFTW_DIR)/libfftw3_omp.so
HDF5_LIBS = $(HDF5_DIR)/lib/libhdf5hl_fortran.so \
                $(HDF5_DIR)/lib/libhdf5_hl.so \
                $(HDF5_DIR)/lib/libhdf5_fortran.so \
                $(HDF5_DIR)/lib/libhdf5.so -lz -ldl

Linking LibXC to Quantum ESPRESSO¶

If one is interested in linking Quantum ESPRESSO to a pre-existing build of the LibXC density functional library, add the following options to the ./configure command before building Quantum ESPRESSO:

--with-libxc=yes --with-libxc-prefix=<path-to-your-libxc-install-directory>

Related Applications¶

• Abinit
• CP2K
• JDFTx
• Octopus
• PARSEC
• RMGDFT
• SIESTA
• VASP

User Contributed Information¶