Siesta 4.1.5 OpenMP (HPE)
ウェブページ
https://gitlab.com/siesta-project/siesta

バージョン
4.1.5 (+ELPA 2021.05.002)

ビルド環境Intel oneAPI Compiler Classic 2022.2.1
Intel MKL 2022.2.1

ビルドに必要なファイル
siesta-v4.1.5.tar.gz
arch.make-omp.SUFFIXES:.SUFFIXES: .f .F .o .c .a .f90 .F90
SIESTA_ARCH = rccs-intel2022-mkl-omp
CC = icc
FPP = $(FC) -E -P -x c
FC = ifort
FC_SERIAL = ifort
FFLAGS = -O2 -fPIC -march=core-avx2 -fp-model source -qopenmp
AR = ar
ARFLAGS_EXTRA =RANLIB = ranlib
SYS = nag
SP_KIND = 4
DP_KIND = 8
KINDS = $(SP_KIND) $(DP_KIND)
DEFS_PREFIX =LDFLAGS = -qopenmp
FCFLAGS_fixed_f = -fixed
FCFLAGS_free_f90 = -free
FPPFLAGS_fixed_F = -fixed
FPPFLAGS_free_F90 = -free
BLAS_LIBS = -mkl=parallel
LAPACK_LIBS = -mkl=parallel
COMP_LIBS =NETCDF_ROOT = /apl/siesta/4.1.5-omp/exts
NETCDF_INCFLAGS = -I$(NETCDF_ROOT)/include
NETCDF_LIBS = -L$(NETCDF_ROOT)/lib -lnetcdff -lnetcdf
FPPFLAGS = $(DEFS_PREFIX)-DFC_HAVE_ABORT -DSIESTA__ELPA -DCDF -DFC_HAVE_ABORT -DFC_HAVE_FLUSH
LIBS = $(NETCDF_LIBS) $(SCALAPACK_LIBS) $(LAPACK_LIBS) $(MPI_LIBS) $(COMP_LIBS)
FFLAGS_DEBUG = -g -O1 -fp-model source

# ELPA
ELPA_ROOT = /apl/siesta/4.1.5-omp/exts
ELPA_INCFLAGS = -DSIESTA__ELPA -I$(ELPA_ROOT)/include/elpa_onenode_openmp-2021.05.002/modules
ELPA_LIBS = -L$(ELPA_ROOT)/lib -lelpa_onenode_openmp
LIBS += $(ELPA_LIBS)
FPPFLAGS += $(ELPA_INCFLAGS)
atom.o: atom.F$(FC) -c $(FFLAGS_DEBUG) $(INCFLAGS) $(FPPFLAGS) $(FPPFLAGS_fixed_F) $<state_analysis.o: state_analysis.F$(FC) -c $(FFLAGS_DEBUG) $(INCFLAGS) $(FPPFLAGS) $(FPPFLAGS_fixed_F) $<.c.o:$(CC) -c $(CFLAGS) $(INCFLAGS) $(CPPFLAGS) $<.F.o:$(FC) -c $(FFLAGS) $(INCFLAGS) $(FPPFLAGS) $(FPPFLAGS_fixed_F) $<.F90.o:$(FC) -c $(FFLAGS) $(INCFLAGS) $(FPPFLAGS) $(FPPFLAGS_free_F90) $<.f.o:$(FC) -c $(FFLAGS) $(INCFLAGS) $(FCFLAGS_fixed_f) $<.f90.o:$(FC) -c $(FFLAGS) $(INCFLAGS) $(FCFLAGS_free_f90) $<elpa-2021.05.002.tar.gz
netcdf-c-4.8.1.tar.gz
netcdf-fortran-4.5.3.tar.gz

ビルド手順
ELPA 2021.05.022#!/bin/sh
ELPA_VERSION=2021.05.002
INSTDIR=/apl/siesta/4.1.5-omp/exts
WORKDIR=/gwork/users/${USER}BASEDIR=/home/users/${USER}/Software/ELPA/${ELPA_VERSION}TARBALL=${BASEDIR}/elpa-${ELPA_VERSION}.tar.gz
PARALLEL=12#--------------------------------------------------------------------------umask 0022
ulimit -s unlimited
module purge. ~/intel/oneapi/compiler/2022.2.1/env/vars.sh
module load compiler-rt/2022.2.1
module load mkl/2022.2.1
export LANG=C
export LC_ALL=C
export FC=ifort
export CC=icc
export CXX=icpc
export FCFLAGS=-I${MKLROOT}/include/intel64/lp64/
export LDFLAGS="-L${MKLROOT}/lib/intel64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lm -ldl"
cd ${WORKDIR}
if [ -d elpa-${ELPA_VERSION} ]; then
mv elpa-${ELPA_VERSION} elpa-erase
rm -rf elpa-erase &fitar zxf ${TARBALL}
cd elpa-${ELPA_VERSION}./configure \--prefix=${INSTDIR} \--disable-avx512 \--with-mpi=no \--enable-openmp
make -j ${PARALLEL}
make check#make check && make install
make install

Siesta#!/bin/sh
SIESTA_VERSION=4.1.5
INSTDIR=/apl/siesta/4.1.5-omp
WORKDIR=/gwork/users/${USER}BASEDIR=/home/users/${USER}/Software/Siesta/${SIESTA_VERSION}TARBALL=${BASEDIR}/siesta-v${SIESTA_VERSION}.tar.gz
ARCHMAKE=${BASEDIR}-hpe/arch.make-omp
NETCDF_C_VERSION=4.8.1
NETCDF_F_VERSION=4.5.3
BASEDIR_NETCDF=/home/users/${USER}/Software/NETCDFTARBALL_NETCDF_C=${BASEDIR_NETCDF}/c${NETCDF_C_VERSION}/netcdf-c-${NETCDF_C_VERSION}.tar.gz
TARBALL_NETCDF_F=${BASEDIR_NETCDF}/f${NETCDF_F_VERSION}/netcdf-fortran-${NETCDF_F_VERSION}.tar.gz
PARALLEL=12 # NOTE: parallel make cannot be used for siesta#--------------------------------------------------------------------------umask 0022
ulimit -s unlimited
module purge. ~/intel/oneapi/compiler/2022.2.1/env/vars.sh
module load compiler-rt/2022.2.1
module load mkl/2022.2.1
export LANG=C
export LC_ALL=C
export FC=ifort
export CC=icc
cd ${WORKDIR}
if [ -d netcdf-c-${NETCDF_C_VERSION} ]; then
mv netcdf-c-${NETCDF_C_VERSION} netcdf-c-erase
rm -rf netcdf-c-erase &fitar zxf ${TARBALL_NETCDF_C}
cd netcdf-c-${NETCDF_C_VERSION}./configure --prefix=${INSTDIR}/exts
make -j${PARALLEL}# i20u2: failed on tst_charvlenbug.cmake -j${PARALLEL} check # can pass correctly
make install
export PATH="${PATH}:${INSTDIR}/exts/bin"
export CPATH="${CPATH}:${INSTDIR}/exts/include"
export LD_LIBRARY_PATH="${LD_LIBRARY_PATH}:${INSTDIR}/exts/lib"
export LIBRARY_PATH="${LIBRARY_PATH}:${INSTDIR}/exts/lib"

cd ${WORKDIR}
if [ -d netcdf-fortran-${NETCDF_F_VERSION} ]; then
mv netcdf-fortran-${NETCDF_F_VERSION} netcdf-fortran-erase
rm -rf netcdf-fortran-erase &fitar zxf ${TARBALL_NETCDF_F}
cd netcdf-fortran-${NETCDF_F_VERSION}./configure --prefix=${INSTDIR}/exts
make -j${PARALLEL}
make -j${PARALLEL} checkmake install
cd ${INSTDIR}if [ -d siesta-v${SIESTA_VERSION} ]; thenmv siesta-v${SIESTA_VERSION} siesta-erase
rm -rf siesta-erase
fitar zxf ${TARBALL}
mv siesta-v${SIESTA_VERSION}/* .
rmdir siesta-v${SIESTA_VERSION}# hidoiyo...
echo >> Tests/OMM_h2o/OMM_h2o.fdf
echo >> Tests/OMM_si/OMM_si.fdf
mkdir bin # install dir
cd Obj../Src/obj_setup.sh
cp ${ARCHMAKE} ./arch.make# build transiesta
cd ${INSTDIR}/Obj && make transiesta# build siesta
make clean-transiesta && make# utils
cd ${INSTDIR}/Utilecho "m_cite.o: version.o" >> Gen-basis/Makefile
sh build_all.sh# test siesta & transiesta
cd ${INSTDIR}/Obj/Tests
export OMP_NUM_THREADS=2
make MPI="" SIESTA="${INSTDIR}/Obj/siesta" check >& make_check.log
sed -i -e "s/^MPI/#MPI/" TranSiesta-TBTrans/run_tests.shmake MPI="" TS="${INSTDIR}/Obj/transiesta" tests-ts >& make_check_ts.log
cd ../
mv siesta ${INSTDIR}/bin
mv transiesta ${INSTDIR}/bin

メモ
通常、MPI 版の方が速度が出ると思われます。