Building Quantum Espresso on Caviness/DARWIN

The build procedure outlined herein uses Open MPI on top of the Intel compiler suite.

To begin, choose a directory in which the Quantum Espresso version(s) will be built and installed. To build in your home directory, for example:

[user@login00.darwin ~]$ QE_BASEDIR=~/sw/quantum-espresso
[user@login00.darwin ~]$ QE_BASEDIR_PRIVS=0700

If you are managing Quantum Espresso software for your entire workgroup, you could instead use

[user@login00.darwin ~]$ QE_BASEDIR="${WORKDIR}/sw/quantum-espresso"
[user@login00.darwin ~]$ QE_BASEDIR_PRIVS=2770

If the directory hierarchy does not yet exist, it can be setup using

[user@login00.darwin ~]$ mkdir -p -m $QE_BASEDIR_PRIVS "${QE_BASEDIR}"

In this example version 7.3 of quantum-espresso will be built. Our standard recipes for quantum-espresso will entail use of the Intel compilers, the MKL for BLAS/LAPACK/FFTW/ScaLAPACK/BLACS, and Open MPI for parallelism.

We will create a directory to hold our base build of quantum-espresso 7.3, naming it with the version identifier: qe-7.3. The source is then unpacked therein:

[user@login00.darwin ~]$ QE_SRC_PREFIX="${QE_BASEDIR}/qe-7.3"
[user@login00.darwin ~]$ mkdir -m $QE_BASEDIR_PRIVS "$QE_SRC_PREFIX"
[user@login00.darwin ~]$ cd "$QE_SRC_PREFIX"
[user@login00.darwin qe-7.3]$ tar -xf "${QE_BASEDIR}/qe-7.3-ReleasePack.tar.gz"

We use cmake for compilation and installation on "v7.3" directory.

[user@login00.darwin ~]$ QE_INSTALL_PREFIX="${QE_BASEDIR}/v7.3"
[user@login00.darwin ~]$ mkdir -m $QE_BASEDIR_PRIVS "$QE_INSTALL_PREFIX"
[user@login00.darwin ~]$ QE_BUILDDIR="${QE_SRC_PREFIX}/build"
[user@login00.darwin ~]$ mkdir -m $QE_BASEDIR_PRIVS "$QE_BUILDDIR"
[user@login00.darwin ~]$ cd "$QE_BUILDDIR"

Our current working directory is now the build root. Here, we create build.sh :

build.sh.darwin

#!/bin/bash -l
 
vpkg_require cmake/3.28.3 openmpi/4.1.4:intel-oneapi-2023 git
 
PREFIX="${QE_INSTALL_PREFIX}"
 
cmake -DCMAKE_C_COMPILER=mpicc -DCMAKE_CXX_COMPILER=mpicxx \
-DCMAKE_Fortran_COMPILER=mpifort \
-DCMAKE_INSTALL_PREFIX="${PREFIX}" \
-DCMAKE_C_FLAGS="-msse3 -axsse3,sse4.2,AVX,core-AVX2,CORE-AVX512" \
-DCMAKE_Fortran_FLAGS="-msse3 -axsse3,sse4.2,AVX,core-AVX2,CORE-AVX512" \
-DQE_ENABLE_OPENMP=ON -DCMAKE_BUILD_TYPE:STRING=RELWITHDEBINFO ../
 
make -j 20
make install

Executing the script compile and install quantum-express 7.3.

[user@login00.darwin build]$ ./build.sh