Siesta 5.0.0 MPI (Intel MPI)
ウェブページ
https://gitlab.com/siesta-project/siesta

バージョン
5.0.0 (+ELPA 2024.03.001, ELSI 2.9.1, NetCDF 4.9.2, NetCDF Fortran 4.6.1, libxc 6.2.2)

ビルド環境
GCC 11.2.1 (gcc-toolset-11)
Intel MKL 2024.1
Intel MPI 2021.11
autoconf 2.72 (for ELPA)
Python 3.9
rumael.yaml (pip3.9 install ruamel.yaml --user)

ビルドに必要なファイル
siesta-5.0.0.tar.gz
netcdf-c-4.9.2.tar.gz
netcdf-fortran-4.6.1.tar.gz
libxc-6.2.2.tar.bz2
elsi_interface-v2.9.1.tar.gzelpa-2024.03.001.tar.gz
wannier90-3.1.0.tar.gz
gnu_rccs.cmake (for ELSI 2.9.1)### GCC ###SET(CMAKE_Fortran_COMPILER "mpif90" CACHE STRING "MPI Fortran compiler")
SET(CMAKE_C_COMPILER "mpicc" CACHE STRING "MPI C compiler")
SET(CMAKE_CXX_COMPILER "mpicxx" CACHE STRING "MPI C++ compiler")
SET(CMAKE_Fortran_FLAGS "-O3" CACHE STRING "Fortran flags")
SET(CMAKE_C_FLAGS "-O3 -std=c99" CACHE STRING "C flags")
SET(CMAKE_CXX_FLAGS "-O3 -std=c++11" CACHE STRING "C++ flags")
SET(ENABLE_PEXSI ON CACHE BOOL "Enable PEXSI")SET(ENABLE_TESTS ON CACHE BOOL "Enable Fortran tests")
SET(ENABLE_C_TESTS ON CACHE BOOL "Enable C tests")
SET(LIB_PATHS "$ENV{MKLROOT}/lib/intel64" CACHE STRING "External library paths")
SET(LIBS "mkl_scalapack_lp64 mkl_gf_lp64 mkl_sequential mkl_core mkl_blacs_intelmpi_lp64 m dl" CACHE STRING "External libraries")

ビルド手順
ELSI (for PEXSI, not for ELPA)#!/bin/sh
VERSION=2.9.1
INSTDIR=/apl/siesta/5.0.0-impi/exts
BASEDIR=/home/users/${USER}/Software/ELSI/${VERSION}TARBALL=${BASEDIR}/elsi_interface-v${VERSION}.tar.gz
WORKDIR=/gwork/users/${USER}
MYTC_NAME=gnu_rccs.cmake
MYTC=${BASEDIR}/${MYTC_NAME}PARALLEL=24

export LANG=C
export LC_ALL=C# -----------------------------------------umask 0022
ulimit -s unlimited
cd ${WORKDIR}
if [ -d elsi_interface-v${VERSION} ]; then
mv elsi_interface-v${VERSION} elsi-erase
rm -rf elsi-erase &fi
module -s purge
module -s load gcc-toolset/11
module -s load mkl/2024.1
module -s load intelmpi/2021.11
tar xf ${TARBALL}
cd elsi_interface-v${VERSION}
cp ${MYTC} toolchainsmkdir build && cd build
cmake .. \-DCMAKE_INSTALL_PREFIX=${INSTDIR} \-DCMAKE_TOOLCHAIN_FILE=../toolchains/${MYTC_NAME} \-DBUILD_SHARED_LIBS=ON
make -j ${PARALLEL}
make test
make install

ELPA#!/bin/sh
ELPA_VERSION=2024.03.001
INSTDIR=/apl/siesta/5.0.0-impi/elpa
WORKDIR=/gwork/users/${USER}BASEDIR=/home/users/${USER}/Software/ELPA/${ELPA_VERSION}TARBALL=${BASEDIR}/elpa-${ELPA_VERSION}.tar.gz
PARALLEL=12#--------------------------------------------------------------------------umask 0022
ulimit -s unlimited
module -s purge
module -s load gcc-toolset/11
module -s load mkl/2024.1
module -s load intelmpi/2021.11
module -s load autoconf/2.72
export LANG=C
export LC_ALL=C
export FC=mpif90
export CC=mpicc
export CXX=mpicxx
export CFLAGS="-march=znver3"# mkl_link_tool -opts -c gnu_f -p no --cluster_library=scalapack -m openmpi
export FCFLAGS="-m64 -I${MKLROOT}/include"# mkl_link_tool -libs -c gnu_f -p no --cluster_library=scalapack -m openmpi
export LDFLAGS="-L${MKLROOT}/lib -lmkl_scalapack_lp64 -Wl,--no-as-needed -lmkl_gf_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_lp64 lpthread -lm -ldl"

cd ${WORKDIR}
if [ -d elpa-${ELPA_VERSION} ]; then
mv elpa-${ELPA_VERSION} elpa-eraserm -rf elpa-erase &fi
tar zxf ${TARBALL}
cd elpa-${ELPA_VERSION}./configure --prefix=${INSTDIR} \--disable-avx512-kernels
make -j ${PARALLEL}
make checkmake install

Siesta#!/bin/sh
SIESTA_VERSION=5.0.0
INSTDIR=/apl/siesta/5.0.0-impi
WORKDIR=/gwork/users/${USER}BASEDIR=/home/users/${USER}/Software/Siesta/${SIESTA_VERSION}TARBALL=${BASEDIR}/siesta-${SIESTA_VERSION}.tar.gz
NETCDF_C_VERSION=4.9.2
NETCDF_F_VERSION=4.6.1
BASEDIR_NETCDF=/home/users/${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
WANNIER90_VERSION=3.1.0
BASEDIR_WANNIER90=/home/users/${USER}/Software/wannier90/${WANNIER90_VERSION}TARBALL_WANNIER90=${BASEDIR_WANNIER90}/wannier90-${WANNIER90_VERSION}.tar.gz
LIBXC_VERSION=6.2.2
BASEDIR_LIBXC=/home/users/${USER}/Software/libxc
TARBALL_LIBXC=${BASEDIR_LIBXC}/${LIBXC_VERSION}/libxc-${LIBXC_VERSION}.tar.bz2
PARALLEL=12#--------------------------------------------------------------------------umask 0022
ulimit -s unlimited
module -s purge
module -s load gcc-toolset/11
module -s load mkl/2024.1
module -s load intelmpi/2021.11
export LANG=C
export LC_ALL=C
export OMP_NUM_THREADS=1# netcdf-c
cd ${WORKDIR}
if [ -d netcdf-c-${NETCDF_C_VERSION} ]; then
mv netcdf-c-${NETCDF_C_VERSION} netcdf-c-erase
rm -rf netcdf-c-erase &fi
tar zxf ${TARBALL_NETCDF_C}
cd netcdf-c-${NETCDF_C_VERSION}./configure --prefix=${INSTDIR}/exts
make -j${PARALLEL}
make -j${PARALLEL} checkmake installexport PATH="${INSTDIR}/exts/bin:${PATH}"
export CPATH="${INSTDIR}/exts/include:${CPATH}"
export LD_LIBRARY_PATH="${INSTDIR}/exts/lib:${LD_LIBRARY_PATH}"
export LIBRARY_PATH="${INSTDIR}/exts/lib:${LIBRARY_PATH}"# netcdf-f
cd ${WORKDIR}
if [ -d netcdf-fortran-${NETCDF_F_VERSION} ]; then
mv netcdf-fortran-${NETCDF_F_VERSION} netcdf-fortran-erase
rm -rf netcdf-fortran-erase &fi
tar zxf ${TARBALL_NETCDF_F}
cd netcdf-fortran-${NETCDF_F_VERSION}LDFLAGS="-L${INSTDIR}/exts/lib" \./configure --prefix=${INSTDIR}/exts
make -j${PARALLEL}
make -j${PARALLEL} checkmake install# libxc
cd ${WORKDIR}
if [ -d libxc-${LIBXC_VERSION} ]; then
mv libxc-${LIBXC_VERSION} libxc-erase
rm -rf libxc-erase &fi
tar xf ${TARBALL_LIBXC}
cd libxc-${LIBXC_VERSION}
autoreconf -i./configure --prefix=${INSTDIR}/exts
make -j24
make -j24 checkmake install# siesta
cd ${WORKDIR}rm -rf netcdf-fortran-${NETCDF_F_VERSION} \netcdf-c-${NETCDF_C_VERSION} \libxc-${LIBXC_VERSION} &if [ -d siesta-${SIESTA_VERSION} ]; thenmv siesta-${SIESTA_VERSION} siesta-erase
rm -rf siesta-erase
fitar zxf ${TARBALL}
cd siesta-${SIESTA_VERSION}
unset CC
unset FC
export WANNIER90_PACKAGE=${TARBALL_WANNIER90}
mkdir build && cd build
cmake .. \-DCMAKE_INSTALL_PREFIX="${INSTDIR}" \-DCMAKE_PREFIX_PATH="${INSTDIR}/elpa;${INSTDIR}/exts" \-DCMAKE_C_COMPILER=mpicc \-DCMAKE_Fortran_COMPILER=mpif90 \-DPython3_EXECUTABLE=/usr/bin/python3.9 \-DSIESTA_WITH_MPI=ON \-DNetCDF_ROOT="${INSTDIR}/exts" \-DLAPACK_LIBRARY="-m64 -L${MKLROOT}/lib -Wl,--no-as-needed -lmkl_gf_lp64 -lmkl_sequential -lmkl_core -lpthread -lm -ldl" \-DBLAS_LIBRARY="-m64 -L${MKLROOT}/lib -Wl,--no-as-needed -lmkl_gf_lp64 -lmkl_sequential -lmkl_core -lpthread -lm -ldl" \-DSCALAPACK_LIBRARY="-lmkl_scalapack_lp64 -lmkl_gf_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_lp64 -lpthread -lm -ldl" \-DSIESTA_WITH_WANNIER90=ON \-DSIESTA_WITH_ELPA=ON \-DSIESTA_WITH_PEXSI=ON
make -j ${PARALLEL}
SIESTA_TESTS_VERIFY=1 ctest
make install
cd ../
cp -r Examples ${INSTDIR}

テスト
ELSI
すべてパス

ELPA
以下のテストで失敗
FAIL: validate_c_version_complex_double_eigenvalues_2stage_default_kernel_analytic_default.sh
FAIL: validate_c_version_real_double_eigenvalues_2stage_default_kernel_analytic_default.sh
FAIL: validate_c_version_complex_single_eigenvalues_2stage_default_kernel_analytic_default.sh
FAIL: validate_c_version_real_single_eigenvalues_2stage_default_kernel_analytic_default.sh
FAIL: validate_c_version_complex_double_eigenvectors_2stage_default_kernel_random_explicit_default.sh
FAIL: validate_c_version_complex_double_eigenvectors_2stage_default_kernel_random_default.sh
FAIL: validate_c_version_complex_single_eigenvectors_2stage_default_kernel_random_explicit_default.sh
FAIL: validate_c_version_complex_single_eigenvectors_2stage_default_kernel_random_default.sh
FAIL: validate_cpp_version_complex_double_eigenvalues_2stage_default_kernel_analytic_default.sh
FAIL: validate_cpp_version_real_double_eigenvalues_2stage_default_kernel_analytic_default.sh
FAIL: validate_cpp_version_complex_single_eigenvalues_2stage_default_kernel_analytic_default.sh
FAIL: validate_cpp_version_real_single_eigenvalues_2stage_default_kernel_analytic_default.sh
FAIL: validate_cpp_version_complex_double_eigenvectors_2stage_default_kernel_random_default.sh
FAIL: validate_cpp_version_complex_single_eigenvectors_2stage_default_kernel_random_explicit_default.sh
FAIL: validate_cpp_version_complex_single_eigenvectors_2stage_default_kernel_random_default.sh
FAIL: validate_complex_double_eigenvalues_2stage_default_kernel_toeplitz_default.sh
FAIL: validate_complex_single_eigenvalues_2stage_default_kernel_toeplitz_default.sh
FAIL: validate_double_instance_default.sh
FAIL: validate_real_2stage_banded_default.sh
FAIL: validate_complex_2stage_banded_default.sh
FAIL: validate_single_real_2stage_banded_default.sh
FAIL: validate_single_complex_2stage_banded_default.shSiesta(netcdf, libxc についてはすべてパス)
siesta については以下のテストで数値エラー。ほとんどは軽微なエラー。一部で少し大きめな誤差が発生しているものの、コンパイラ等を変えても状況を改善させられず。
61 - siesta-02.SpinPolarization-fe_spin_mpi4[verify] (Failed)
63 - siesta-02.SpinPolarization-fe_spin_directphi_mpi4[verify] (Failed)
67 - siesta-02.SpinPolarization-fe_noncol_gga_mpi4[verify] (Failed)
71 - siesta-02.SpinPolarization-fe_noncol_sp_mpi4[verify] (Failed)
73 - siesta-03.SpinOrbit-FePt-X-X_mpi4[verify] (Failed)
87 - siesta-04.SCFMixing-chargemix_mpi4[verify] (Failed)
127 - siesta-08.GeometryOptimization-broyden_vc_mpi4[verify] (Failed)
テストログは /apl/siesta/5.0.0-impi/test_results 以下のコピーを保存しています。

メモOpen MPI 版のメモをご確認ください。