DIRAC 19.0
ウェブページ
http://www.diracprogram.org/doku.php

バージョン
19.0

ビルド環境
Intel oneAPI Compiler Classic 2022.2.1 (oneAPI Base Toolkit 2022.3.1)

ビルドに必要なファイル
DIRAC-19.0-Source.tar.gz
openmpi-3.1.6.tar.bz2(デフォルトを 8 バイト整数にするために既存のものとは別にビルド)
diff_memcon (see /apl/dirac/19.0/patches/diff_memcon)
利用可能なメモリ量を増やすためのパッチです

ビルド手順#!/bin/sh
VERSION=19.0
INSTALL_PREFIX=/apl/dirac/19.0# openmpi (8-byte integer)
OMPI_VERSION=3.1.6
OMPI_INSTALL_PREFIX=${INSTALL_PREFIX}/openmpi316_i8
OMPI_TARBALL=/home/users/${USER}/Software/OpenMPI/${OMPI_VERSION}/openmpi-${OMPI_VERSION}.tar.bz2
PBSROOT=/apl/pbs/22.05.11/# dirac
BASEDIR=/home/users/${USER}/Software/DIRAC/${VERSION}TARBALL=${BASEDIR}/DIRAC-${VERSION}-Source.tar.gz
PATCH_README=${BASEDIR}/README.patch
PATCH_MEMCONTROL=${BASEDIR}/diff_memcon
WORKDIR=/gwork/users/${USER}PARALLEL=8#------------------------------------------------------------------------umask 0022
export LC_ALL=C
export LANG=C
export OMP_NUM_THREADS=1
ulimit -s unlimited
module -s purge. ~/intel/oneapi/compiler/2022.2.1/env/vars.sh
module -s load mkl/2022.2.1# openmpi (8-byte integer default)
cd ${WORKDIR}
if [ -d openmpi-${OMPI_VERSION} ]; then
mv openmpi-${OMPI_VERSION} openmpi_erase
rm -rf openmpi_erase &fitar jxf ${OMPI_TARBALL}
cd openmpi-${OMPI_VERSION}
mkdir rccs-i8 && cd rccs-i8
CC=icc CXX=icpc FC=ifort FCFLAGS=-i8 CFLAGS=-m64 CXXFLAGS=-m64 \../configure --prefix=${OMPI_INSTALL_PREFIX} \--with-tm=${PBSROOT} \--enable-mpi-cxx \--with-ucx
make -j ${PARALLEL} && make install && make check# diraccd ${WORKDIR}
if [ -d DIRAC-${VERSION}-Source ]; then
mv DIRAC-${VERSION}-Source DIRAC_erase
rm -rf DIRAC_erase &fi
export PATH="${OMPI_INSTALL_PREFIX}/bin:$PATH"
export LIBRARY_PATH="${OMPI_INSTALL_PREFIX}/lib:$LIBRARY_PATH"
export LD_LIBRARY_PATH="${OMPI_INSTALL_PREFIX}/lib:$LD_LIBRARY_PATH"
export DIRAC_TMPDIR=${WORKDIR}
tar zxf ${TARBALL}
cd DIRAC-${VERSION}-Source
patch -p0 < ${PATCH_MEMCONTROL}
for f in test/*/test; doif [ ! -d $f ]; thensed -i -e "s/env python/env python3/" $ffi
done
sed -i -e "s/python/python3/" test/runtest_dirac.py test/runtest_config.py
python3 ./setup \--mpi \--fc=mpif90 \--cc=mpicc \--cxx=mpicxx \--mkl=parallel \--int64 \--python=python3 \--extra-fc-flags="-march=core-avx2 -I${OMPI_INSTALL_PREFIX}/lib" \--extra-cc-flags="-march=core-avx2" \--extra-cxx-flags="-march=core-avx2" \--prefix=${INSTALL_PREFIX} \build.rccs
cd build.rccs
make -j ${PARALLEL} && make install# copy license and patch files
cp -f ../LICENSE ${INSTALL_PREFIX}
cp -f ${PATCH_README} ${INSTALL_PREFIX}
mkdir ${INSTALL_PREFIX}/patches
cp -f ${PATCH_MEMCONTROL} ${INSTALL_PREFIX}/patches# store test results
mkdir ${INSTALL_PREFIX}/test_results
mkdir ${INSTALL_PREFIX}/test_results/serial
mkdir ${INSTALL_PREFIX}/test_results/parallel# serial test
export DIRAC_MPI_COMMAND="mpirun -np 1"

make test
cp Testing/Temporary/LastTest.log ${INSTALL_PREFIX}/test_results/serial
if [ -f Testing/Temporary/LastTestsFailed.log ]; thencp Testing/Temporary/LastTestsFailed.log ${INSTALL_PREFIX}/test_results/serialfi# parallel test
export DIRAC_MPI_COMMAND="mpirun -np ${PARALLEL}"
make test
cp Testing/Temporary/LastTest.log ${INSTALL_PREFIX}/test_results/parallel
if [ -f Testing/Temporary/LastTestsFailed.log ]; thencp Testing/Temporary/LastTestsFailed.log ${INSTALL_PREFIX}/test_results/parallel
fiexit 0

テスト
失敗したテスト(serial)
43 - fde_response_mag (Failed)
44 - fde_response_shield (Failed)
54 - mcscf_energy (Failed)
65 - eedm_mhyp_ensps_krci (Failed)
73 - bss_energy (Failed)
74 - pam_test (Failed)
129 - operators_mo_mtx_elements (Failed)
131 - spinrot (Failed)

失敗したテスト(parallel)
18 - polprp_ph (Failed)
43 - fde_response_mag (Failed)
44 - fde_response_shield (Failed)
46 - fscc_restart (Failed)
54 - mcscf_energy (Failed)
61 - krci_energy_q_corrections (Timeout)
65 - eedm_mhyp_ensps_krci (Failed)
73 - bss_energy (Failed)
74 - pam_test (Failed)
111 - lucita_short (Failed)
129 - operators_mo_mtx_elements (Failed)
131 - spinrot (Failed)メモ
テスト結果については /apl/dirac/19.0/test_results を参照
前回は 43, 44, 54, 61 のテストではエラー無し
43, 44 については数値エラー
54, 61 については何が問題かわからず
インテルコンパイラを 2022.0.2 にしても問題変わらず
gcc では未検証