Description
Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials (both norm-conserving and ultrasoft).
More information
- Homepage: https://www.quantum-espresso.org
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Version
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Module
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Available on
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7.3-foss-2023a
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chem/QuantumESPRESSO/7.3-foss-2023a
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Noctua 2
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7.2-intel-2022b
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chem/QuantumESPRESSO/7.2-intel-2022b
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Noctua 1
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7.2-foss-2022b
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chem/QuantumESPRESSO/7.2-foss-2022b
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Noctua 1
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7.1-intel-2022a
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chem/QuantumESPRESSO/7.1-intel-2022a
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Noctua 1, Noctua 2
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7.1-foss-2022a
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chem/QuantumESPRESSO/7.1-foss-2022a
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Noctua 1, Noctua 2
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7.0-intel-2021b
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chem/QuantumESPRESSO/7.0-intel-2021b
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Noctua 1
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7.0-intel-2021a
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chem/QuantumESPRESSO/7.0-intel-2021a
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Noctua 2
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7.0-foss-2021a
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chem/QuantumESPRESSO/7.0-foss-2021a
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Noctua 1, Noctua 2
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6.8-foss-2021b
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chem/QuantumESPRESSO/6.8-foss-2021b
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Noctua 1, Noctua 2
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Please note that this example may not guarantee the best computation performance, because the computation performance of QuantumESPRESSO depends on many factors, e.g. the version of QuantumESPRESSO, the compilers, the MPI library and involved math libraries, as well as the configuration for parallelization.
Build Instructions for Customized QuantumESPRESSO
If the above versions of QuantumESPRESSO built with EasyBuild cannot fulfill your calculation, please contact us via pc2-support@uni-paderborn.de. We would like to help you for a customized build.
If you really want to build customized QuantumESPRESSO by yourself, the following are the instructions with detailed steps.
- Navigate to the directory, where you want to build QuantumESPRESSO, e.g.
$PC2PFS/YOUR_PROJECT/QE. Please replaceYOUR_PROJECTwith the name of your project. - Load the modules for building the customized 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.
- Download your required version (or your customized version) of QuantumESPRESSO. In this example we use QuantumESPRESSO 7.0 (the latest version when writing this document).
- Configure the build of QuantumESPRESSO and install it in your preferred directory, e.g.
$PC2PFS/YOUR_PROJECT/QE/QE_root, whereYOUR_PROJECTis the name of your project.
An example SLURM jobscript is given below that performs the aforementioned steps to build QuantumESPRESSO 7.0 with libxc on Noctua. Please replace YOUR_PROJECT with the name of your project.
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| language | bash |
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After the above build of QuantumESPRESSO finishes successfully, the following SLURM jobscript can be used as an example to test the AUSURF112 benchmark. The parallelization is described as comments in the jobscript. Please replace YOUR_PROJECT with the name of your project on Noctua.
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#!/usr/bin/env bash
#SBATCH --job-name=qe_ausurf112
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=16
#SBATCH --cpus-per-task=8
#SBATCH --time=00:10:00
#SBATCH --exclusive
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# parallelization
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# | parallelization | value |
# |----------------------------------|----------|
# | number of allocated nodes | 1 |
# | number of MPI ranks per node | 16 |
# | number of CPU cores per MPI rank | 8 |
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# thus total number of CPU cores used is 1 x 16 x 8 = 128
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# load the modules: Intel toolchain and libxc
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module reset
module load toolchain/intel/2021a
module load chem/libxc/5.1.5-intel-compilers-2021.2.0
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# set environment variables for the build of QE 7.0
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QE_ROOT=$PC2PFS/YOUR_PROJECT/QE/QE_root
export PATH=${QE_ROOT}/bin:$PATH
export LD_LIBRARY_PATH=${QE_ROOT}/lib64:$LD_LIBRARY_PATH
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# download the input files for AUSURF112
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wget https://raw.githubusercontent.com/QEF/benchmarks/master/AUSURF112/ausurf.in
wget https://raw.githubusercontent.com/QEF/benchmarks/master/AUSURF112/Au.pbe-nd-van.UPF
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# run the AUSURF112 benchmark
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export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK}
srun pw.x -ni 1 -nk 2 -nt 1 -nd 1 -input ausurf.in > benchmark.out 2> benchmark.err |
Performance of QuantumESPRESSO 7.0 for the AUSURF112 Benchmark
The performance of QuantumESPRESSO 7.0 is measured for the AUSURF112 benchmark on a single compute node of Noctua 2 (128 CPU-cores). The configurations for parallelization and the elapsed walltime (the smaller the better) are listed in the table below. The best one is highlighted with green background.
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