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Overview
Quantum ESPRESSO (QE) 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.
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Downloading and compiling QE
You have to register at https://www.quantum-espresso.org/download-page to download Quantum ESPRESSO v7.1.
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tar xfp qe-7.1-ReleasePack.tar.gz
cd qe-7.1
module load intel/2022.3.1 compiler mkl
module load git/2.35.2 m4/1.4.19
MPI=impi-2021.7.0
MPI=hpcx-2.14.0
module load $(echo $MdPI | sed -e "s/\-/\//")
if [[ "$MPI" =~ ^impi ]]; then
export I_MPI_CC=icc
export I_MPI_CXX=icpc
export I_MPI_FC=ifort
export I_MPI_F90=ifort
COMP="CC=mpiicc CXX=mpiicpc FC=mpiifort F90=mpiifort MPIF90=mpiifort"
SCA="--with-scalapack=intel"
elif [[ "$MPI" =~ ^openmpi ]]; then
export OMPI_MPICC=icc
export OMPI_MPICXX=icpc
export OMPI_MPIFC=ifort
export OMPI_MPIF90=ifort
COMP="CC=mpicc CXX=mpicxx FC=mpif90 F90=mpif90"
fi
./configure --enable-parallel --prefix=$PWD/../qe-7.1-$MPI \
--enable-openmp \
$SCA $COMP
make -j 32 cp pw
make install |
Running PWscf (Example)
Download QE benchmarks
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git clone https://github.com/QEF/benchmarks.git |
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We will look for the final wallclock time (WALL).
Task and submission
Use QE 7.1 for the benchmark:
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