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If you need support in using this software or example job scipts please contact pc2-support@uni-paderborn.de.

Build Instructions for Customized QuantumESPRESSO

If the above versions of QuantumESPRESSO built with EasyBuild cannot fulfill your requirement. A customized version of QuantumESPRESSO can be built on Noctua by the following steps.

1. Navigate to the directory, where you want to build QuantumESPRESSO, e.g. $PC2PFS/YOUR_PROJECT/QE. Please replace YOUR_PROJECT with the name of your project.
2. Load the modules for building the customized version of QuantumESPRESSO. In the example below Intel toolchain (compilers, MPI and math libraries etc) and CMake are used. In addition the libxc library is enabled as addon in this build.
3. Download your required version (or your customized version) of QuantumESPRESSO. In this example we use QuantumESPRESSO 7.0 (the latest version when writing this tutorial).
4. Configure the build of QuantumESPRESSO and install it in your required directory, e.g. $PC2PFS/YOUR_PROJECT/QE, where YOUR_PROJECT is the name of your project.

A SLURM jobscript is given below that performs the aforementioned steps to build QuantumESPRESSO 7.0 with libxc on Noctua. Please replace YOUR_PROJECT with the name of your project.

#!/usr/bin/env bash
#SBATCH --job-name=build_QE
#SBATCH --nodes=1
#SBATCH --ntasks=128
#SBATCH --time=01:00:00
#SBATCH --exclusive
#
# 1. go to the directory, where you want to build QE, e.g. $PC2PFS/YOUR_PROJECT/QE
#
cd $PC2PFS/YOUR_PROJECT/QE
#
# 2. load the modules for building QE
#  - Intel toolchain (compilers, MPI and math libraries etc)
#  - CMake (cmake)
#  - libxc (addon to QE)
#
module reset
module load toolchain/intel/2021a
module load devel/CMake/3.20.1-GCCcore-10.3.0
module load chem/libxc/5.1.5-intel-compilers-2021.2.0
#
# 3. download QE 7.0
#
wget https://gitlab.com/QEF/q-e/-/archive/qe-7.0/q-e-qe-7.0.tar.bz2
tar xf q-e-qe-7.0.tar.bz2
cd     q-e-qe-7.0
#
# 4. configure the QE build and install it in, e.g. $PC2PFS/YOUR_PROJECT/QE/QE_root
#
mkdir build
cd    build
cmake -DCMAKE_C_COMPILER=mpiicc         \
      -DCMAKE_Fortran_COMPILER=mpiifort \
      -DQE_ENABLE_OPENMP=ON             \
      -DQE_ENABLE_LIBXC=ON              \
      -DCMAKE_INSTALL_PREFIX=$PC2PFS/YOUR_PROJECT/QE/QE_root ..
make -j 128 install