PSI4-1.9.1
Webpage
Version
1.9.1
Build Environment
- Intel oneAPI Compiler Classic 2023.2.0
- cmake 3.28.3
- (MKL and many packages are installed in conda environment; see below)
Files Required
- psi4-1.9.1.tar.gz
- (many packages are obtained during the installation)
Build Procedure
conda environment (miniforge)
(short summary of setup)
$ sh Miniforge3-Linux-x86_64.sh
...
[...] >>> /apl/psi4/1.9.1/miniforge3
...
$ /apl/psi4/1.9.1/miniforge3/bin/conda shell.bash hook > /apl/psi4/1.9.1/conda_init.sh
$ /apl/psi4/1.9.1/miniforge3/bin/conda shell.tcsh hook > /apl/psi4/1.9.1/conda_init.csh
$ . /apl/psi4/1.9.1/conda_init.sh
$ conda install pybind11 msgpack-python numpy networkx pint pydantic scipy py-cpuinfo psutil
$ conda install matplotlib pytest
$ conda install eigen boost-cpp
$ conda install ambit libecpint libefp gau2grid pcmsolver pylibefp optking pyddx adcc pymdi
$ conda install jsonschema
$ conda install regex
$ conda install mkl-devel
psi4
#!/bin/sh
# assume miniforge for psi4 was already installed
VERSION=1.9.1
INSTALL_PREFIX=/apl/psi4/${VERSION}
BASEDIR=/home/users/${USER}/Software/PSI4/${VERSION}
TARBALL=${BASEDIR}/psi4-${VERSION}.tar.gz
WORKDIR=/gwork/users/${USER}
PARALLEL=12
#---------------------------------------------------------------------
umask 0022
export LANG=C
ulimit -s unlimited
module -s purge
. ~/intel/oneapi/compiler/latest/env/vars.sh # 2023.2.0
module -s load cmake/3.28.3
module -s load pbs/22.05.11
cd ${WORKDIR}
if [ -d psi4-${VERSION} ]; then
mv psi4-${VERSION} psi4-erase
rm -rf psi4-erase &
fi
# load miniforge3 env
. ${INSTALL_PREFIX}/conda_init.sh
tar zxf ${TARBALL}
cd psi4-${VERSION}
export MATH_ROOT=/apl/psi4/1.9.1/miniforge3
sed -i -e "s/xHost/march=core-avx2/" cmake/xhost.cmake # for 3rd gen AMD EPYC
mkdir build
cd build
cmake .. \
-DCMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} \
-DBUILD_SHARED_LIBS=ON \
-DENABLE_ambit=ON \
-DENABLE_bse=ON \
-DENABLE_CheMPS2=ON \
-DENABLE_cppe=ON \
-DENABLE_adcc=ON \
-DENABLE_ddx=ON \
-DENABLE_dkh=ON \
-DENABLE_ecpint=ON \
-DENABLE_libefp=ON \
-DENABLE_gdma=ON \
-DENABLE_PCMSolver=ON \
-DENABLE_v2rdm_casscf=ON \
-DENABLE_psi4fockci=ON \
-DENABLE_mdi=ON \
-DENABLE_Libint1t=ON \
-DCMAKE_CXX_COMPILER=icpc \
-DCMAKE_C_COMPILER=icc \
-DCMAKE_Fortran_COMPILER=ifort
make -j ${PARALLEL}
make install
ctest -j${PARALLEL}
mkdir -p ${INSTALL_PREFIX}/test_results
cp Testing/Temporary/* ${INSTALL_PREFIX}/test_results
Notes
- All the tests have passed. The copy of the test output files are available in /apl/psi4/1.9.1/test_results.
- However, in another try with the same environmental setting, "dft-pruning" test failed due to a minor numerical error.
- The performance of Intel compiler version is slightly better than GCC one.
- Einsums, simint, ccsort, snsmp2, transqt2 were skipped; to avoid compilation errors.