Quantum ESPRESSO¶

https://www.quantum-espresso.org

An environment that provides the latest version of Quantum ESPRESSO, along with the libraries and tools required to build a different or custom version of Quantum ESPRESSO. At the moment a GPU-build environment is provided without a ScaLAPACK.

The following environment views are provided:

GH200A100

default : QuantumESPRESSO/7.3.1 itself + dependencies
develop : only dependencies

The following modules are provided:

cmake/3.27.7
nvhpc/24.1
quantum-espresso/7.3.1
cray-mpich/8.1.29
fftw/3.3.10
git/2.42.0
nvpl-lapack/0.2.0
gcc/12.3.0
libxc/6.2.2
nvpl-blas/0.1.0

default : QuantumESPRESSO/7.1 itself + dependencies
develop : only dependencies

The following modules are provided:

cmake/3.26.3
cray-mpich/8.1.25-nvhpc
cuda/11.8.0
fftw/3.3.10
gcc/11.3.0
libxc/5.2.3
nvhpc/22.11
openblas/0.3.23
patchelf/0.17.2
quantum-espresso/7.1

Building a custom version¶

Using modules¶

GH200A100

uenv start quantumespresso/v7.3.1
uenv modules use
module load cmake \
    fftw \
    nvhpc \
    nvpl-lapack \
    nvpl-blas \
    cray-mpich \
    netlib-scalapack \
    libxc

mkdir build && cd build
FC=mpif90 CXX=mpic++ CC=mpicc cmake .. \
    -DQE_ENABLE_MPI=ON \
    -DQE_ENABLE_OPENMP=ON \
    -DQE_ENABLE_SCALAPACK:BOOL=OFF \
    -DQE_ENABLE_LIBXC=ON \
    -DQE_ENABLE_CUDA=ON \
    -DQE_ENABLE_PROFILE_NVTX=ON \
    -DQE_CLOCK_SECONDS:BOOL=OFF \
    -DQE_ENABLE_MPI_GPU_AWARE:BOOL=OFF \
    -DQE_ENABLE_OPENACC=ON
make -j20

uenv start quantumespresso/v7.1
uenv modules use
module load cmake \
    cray-mpich
    cuda \
    fftw \
    gcc \
    libxc \
    nvhpc \
    openblas
mkdir build && cd build
FC=mpif90 CXX=mpic++ CC=mpicc cmake .. \
    -DQE_ENABLE_MPI=ON \
    -DQE_ENABLE_OPENMP=ON \
    -DQE_ENABLE_SCALAPACK:BOOL=OFF \
    -DQE_ENABLE_LIBXC=ON \
    -DQE_ENABLE_CUDA=ON \
    -DQE_CLOCK_SECONDS:BOOL=OFF \
    -DQE_ENABLE_MPI_GPU_AWARE:BOOL=OFF \
    -DQE_ENABLE_OPENACC=ON
make -j20

Using spack¶

Clone spack using the same version that has been used to build the uenv.

uenv start quantumespresso/v7.3.1
# clone the same spack version as has been used to build the uenv
git clone -b $(jq -r .spack.commit /user-environment/meta/configure.json) $(jq -r .spack.repo /user-environment/meta/configure.json) $SCRATCH/spack

Activate spack with the uenv configured as upstream

# ensure spack is using the uenv as upstream repository (always required)
export SPACK_SYSTEM_CONFIG_PATH=/user-environment/config
# active spack (always required)
. $SCRATCH/spack/share/spack/setup-env.sh

Create an anonymous environment for QE

spack env create -d $SCRATCH/qe-env
spack -e $SCRATCH/qe-env add quantum-espresso%nvhpc +cuda
spack -e $SCRATCH/qe-env config add packages:all:prefer:cuda_arch=90
spack -e $SCRATCH/qe-env develop -p /path/to/your/QE-src quantum-espresso@=develop
spack -e $SCRATCH/qe-env concretize -f

Check the output of spack concretize -f. All dependencies should have been picked up from spack upstream, marked eiter by a green [^] or [e]. Next we create a local filesystem view, this instructs spack to create symlinks for binaries and libraries in a local directory view.

spack -e $SCRATCH/qe-env env view enable view
spack -e $SCRATCH/qe-env install

To recompile QE after editing the source code re-run spack -e $SCRATCH/qe-env install.

Run pw.x using the filesystem view generated in 3.
```
uenv start quantumespresso/v7.3.1
MPICH_GPU_SUPPORT_ENABLED=1 srun [...] $SCRATCH/qe-env/view/bin/pw.x < pw.in
```
Note: The pw.x is linked to the uenv, it won't work without activating the uenv, also it will only work with the exact same version of the uenv. The physical installation path is in $SCRATCH/spack, deleting this directory will leave the anonymous spack environment created in 3. with dangling symlinks.