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dftfe2.rc
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dftfe2.rc
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#!/bin/rc
# Installation script for DFT-FE and its dependencies
. ./env2/env.rc
# Install alglib, libxc, spglib and p4est using the typical route (cf. manual)
fn install_alglib {
cd $WD/src
if(test ! -d alglib-cpp) {
wget 'https://www.alglib.net/translator/re/alglib-3.20.0.cpp.gpl.tgz'
tar xzf alglib-3.20.0.cpp.gpl.tgz
rm -f alglib-3.20.0.cpp.gpl.tgz
}
cd alglib-cpp/src
# TODO: change to CC (in case of linking error)
g++ -o libAlglib.so -shared -fPIC -O2 *.cpp
mkdir -p $INST/lib/alglib
mv libAlglib.so $INST/lib/alglib/
cp *.h $INST/lib/alglib/
cd $WD
}
fn install_libxc {
cd $WD/src
if(test ! -d libxc-6.2.2) {
wget 'https://gitlab.com/libxc/libxc/-/archive/6.2.2/libxc-6.2.2.tar.gz'
tar xzf 'libxc-6.2.2.tar.gz'
rm 'libxc-6.2.2.tar.gz'
}
cd libxc-6.2.2
rm -fr build
mkdir build && cd build
cmake '-DCMAKE_C_COMPILER=cc' \
'-DCMAKE_C_FLAGS=-O2 -fPIC' \
'-DCMAKE_CXX_COMPILER=CC' \
'-DCMAKE_CXX_FLAGS=-O2 -fPIC' \
'-DCMAKE_INSTALL_PREFIX='$INST \
'-DBUILD_SHARED_LIBS=ON' \
'-DBUILD_TESTING=OFF' \
..
make -j16
make install
cd $WD
}
fn install_dftd4 {
cd $WD/src
if(test ! -d dftd4-3.6.0) {
wget 'https://github.com/dftd4/dftd4/archive/refs/tags/v3.6.0.tar.gz'
tar xzf v3.6.0.tar.gz
rm v3.6.0.tar.gz
}
cd dftd4-3.6.0
rm -fr build
mkdir build && cd build
cmake '-DCMAKE_Fortran_COMPILER=ftn' \
'-DCMAKE_C_COMPILER=cc' \
'-DBLAS_LIBRARIES='$OLCF_OPENBLAS_ROOT/lib/libopenblas.so \
'-DLAPACK_LIBRARIES='$OLCF_OPENBLAS_ROOT/lib/libopenblas.so \
'-DBUILD_SHARED_LIBS=ON' \
'-DCMAKE_INSTALL_PREFIX='$INST \
'-DWITH_OpenMP=OFF' \
..
make -j16
make install
cd $WD
}
fn install_spglib {
cd $WD/src
if(test ! -d spglib) {
git clone 'https://github.com/atztogo/spglib.git'
rc -c 'cd spglib && git checkout 02159eef6e7349535049a43fe2272bb634c77945'
}
cd spglib
rm -fr build
mkdir -p build && cd build
cmake '-DCMAKE_CXX_COMPILER=CC' \
'-DCMAKE_C_COMPILER=cc' \
'-DCMAKE_INSTALL_PREFIX='$INST \
..
make -j16
make install
cd $WD
}
fn install_p4est{
cd $WD/src
rm -rf p4est
mkdir p4est
cd p4est
wget 'https://p4est.github.io/release/p4est-2.8.6.tar.gz'
wget 'https://raw.githubusercontent.com/dftfeDevelopers/dftfe/manual/p4est-setup-craycompiler.sh'
chmod u+x p4est-setup-craycompiler.sh
./p4est-setup-craycompiler.sh p4est-2.8.6.tar.gz $INST
cd $WD
}
#fn install_p4est{
# cd $WD/src
# rm -rf p4est
# mkdir p4est
# cd p4est
# wget 'https://github.com/p4est/p4est.github.io/raw/master/release/p4est-2.2.tar.gz'
# wget 'https://raw.githubusercontent.com/dftfeDevelopers/dftfe/manual/p4est-setup.sh'
# chmod u+x p4est-setup.sh
# ./p4est-setup.sh p4est-2.2.tar.gz $INST
# cd $WD
# }
# Install netlib-scalapack 2.2.0 version linking to openblas
# note that the openblas (sourced via module) provides lapack
fn install_scalapack {
cd $WD/src
if(! -d scalapack-2.2.0) {
wget 'https://github.com/Reference-ScaLAPACK/scalapack/archive/refs/tags/v2.2.0.tar.gz'
tar xzf v2.2.0.tar.gz
rm -f v2.2.0.tar.gz
}
cd scalapack-2.2.0
mkdir build && cd build
cmake \
'-DBUILD_SHARED_LIBS=ON' \
'-DBUILD_STATIC_LIBS=OFF' \
'-DBUILD_TESTING=OFF' \
'-DCMAKE_C_COMPILER=cc' \
'-DCMAKE_Fortran_COMPILER=ftn' \
'-DCMAKE_C_FLAGS=-fPIC -march=znver3' \
'-DCMAKE_Fortran_FLAGS=-fPIC -march=znver3 -fallow-argument-mismatch' \
'-DUSE_OPTIMIZED_LAPACK_BLAS=ON' \
'-DCMAKE_INSTALL_PREFIX='$INST \
..
make -j16
make install
cd $WD
}
# Install RCCL (https://github.com/ROCmSoftwarePlatform/rccl)
# cmake -DCMAKE_CXX_COMPILER=${ROCM_PATH}/bin/hipcc -DCMAKE_CXX_FLAGS="-I${MPICH_DIR}/include -I${ROCM_PATH}/include" -DCMAKE_SHARED_LINKER_FLAGS="-L${ROCM_PATH}/lib -lamdhip64 -L${MPICH_DIR}/lib -lmpi -L${CRAY_MPICH_ROOTDIR}/gtl/lib -lmpi_gtl_hsa" -DCMAKE_BUILD_TYPE=Release -DCMAKE_PREFIX_PATH="$ROCM_PATH;${MPICH_DIR}" ../
# Install RCCL OFI plugin
fn install_ofi_rccl {
cd $WD/src
if(test ! -d aws-ofi-rccl) {
git clone https://github.com/ROCmSoftwarePlatform/aws-ofi-rccl
@ { cd aws-ofi-rccl
# git checkout cxi
module load libtool
bash ./autogen.sh
}
}
cd aws-ofi-rccl
rm -fr build
mkdir build && cd build
ROCM=$OLCF_ROCM_ROOT
libpre = (-L -Wl,-rpath-link,)
ldflags = ($libpre^$ROCM/lib $libpre^$CRAY_MPICH_ROOTDIR/gtl/lib -lmpi_gtl_hsa)
headers = (/opt/cray/libfabric/1.15.2.0 $ROCM/rccl $ROCM $MPICH_DIR)
cflags = -I ^ $headers ^ /include
GCC=hipcc \
CC=hipcc \
CXX=hipcc \
CFLAGS=$"cflags \
LDFLAGS=$"ldflags \
../configure \
--with-libfabric=/opt/cray/libfabric/1.15.2.0 \
--with-hip=$ROCM/hip \
--with-rccl=$ROCM \
--with-mpi=$MPICH_DIR \
--prefix=$INST \
--build=amd64-linux-gnu \
--target=amd64-linux-gnu \
--host=amd64-linux-gnu
make -j8
make install
}
# Install ELPA latest version (elpa-2024.03.001)
fn install_elpa_cpu {
cd $WD/src
if(test ! -d elpa) {
ver=2024.03.001
wget https://elpa.mpcdf.mpg.de/software/tarball-archive/Releases/$ver/elpa-$ver.tar.gz
tar xzf elpa-$ver.tar.gz
mv elpa-$ver elpa
rm -f elpa-$ver.tar.gz
}
cd elpa
LD_LIBRARY_PATH = $LD_LIBRARY_PATH:$INST/lib
LD_LIBRARY_PATH = $LD_LIBRARY_PATH:$INST/lib64
cflags = ('-march=znver3' -fPIC -O2 -I$MPICH_DIR/include)
libs = (-L$MPICH_DIR/lib -lmpi $CRAY_XPMEM_POST_LINK_OPTS -lxpmem $PE_MPICH_GTL_DIR_amd_gfx90a $PE_MPICH_GTL_LIBS_amd_gfx90a -L$INST/lib -lscalapack -L$OLCF_OPENBLAS_ROOT/lib -lopenblas -L$INST/lib64)
cflags=$"cflags
libs=$"libs
rm -fr build
mkdir build && cd build
../configure 'CXX=CC' 'CC=cc' 'FC=ftn' \
'FCFLAGS=-march=znver3 -O2 -fPIC' \
'CFLAGS='$cflags \
'CXXFLAGS=-std=c++17 '$cflags \
'--prefix='$INST \
'LIBS='$libs \
--disable-avx512 '--enable-c-tests=no' \
'--enable-option-checking=fatal' --enable-shared \
'--enable-cpp-tests=no'
make -j16
make install
cd $WD
}
# Install ELPA latest version (elpa-2024.03.001) with AMD GPU support
fn install_elpa {
cd $WD/src
if(test ! -d elpa) {
ver=2024.03.001
wget https://elpa.mpcdf.mpg.de/software/tarball-archive/Releases/$ver/elpa-$ver.tar.gz
tar xzf elpa-$ver.tar.gz
mv elpa-$ver elpa
rm -f elpa-$ver.tar.gz
rc -c 'cd elpa && patch -p1 <'$WD/src/elpa-$ver.patch
}
cd elpa
LD_LIBRARY_PATH = $LD_LIBRARY_PATH:$INST/lib
LD_LIBRARY_PATH = $LD_LIBRARY_PATH:$INST/lib64
LD_LIBRARY_PATH = $LD_LIBRARY_PATH:$ROCM_PATH/lib:$ROCM_PATH/hip/lib:$ROCM_PATH/lib:$ROCM_PATH/rocblas/lib
cflags = ('-march=znver3' -fPIC -O2 -I$ROCM_PATH/include -I$ROCM_PATH/hip/include -I$ROCM_PATH/hipcub/include -I$ROCM_PATH/rocblas/include '--amdgpu-target=gfx90a' -I$MPICH_DIR/include)
libs = (-L$ROCM_PATH/lib -lamdhip64 -L$ROCM_PATH/rocblas/lib -lrocblas -L$MPICH_DIR/lib -lmpi $CRAY_XPMEM_POST_LINK_OPTS -lxpmem $PE_MPICH_GTL_DIR_amd_gfx90a $PE_MPICH_GTL_LIBS_amd_gfx90a -L$INST/lib -lscalapack -L$OLCF_OPENBLAS_ROOT/lib -lopenblas -L$INST/lib64)
cflags=$"cflags
libs=$"libs
rm -fr build
mkdir build && cd build
../configure 'CXX=hipcc' 'CC=hipcc' 'FC=ftn' \
'FCFLAGS=-march=znver3 -O2 -fPIC' \
'CFLAGS='$cflags \
'CXXFLAGS=-std=c++17 '$cflags \
--enable-amd-gpu \
'--prefix='$INST \
'LIBS='$libs \
--disable-sse --disable-sse-assembly --disable-avx \
--disable-avx2 --disable-avx512 '--enable-c-tests=no' \
'--enable-option-checking=fatal' --enable-shared \
'--enable-cpp-tests=no' --enable-hipcub
# '--enable-gpu-streams=amd'
make -j16
make install
cd $WD
}
fn install_kokkos {
cd $WD/src
if(test ! -d kokkos-4.3.00) {
wget 'https://github.com/kokkos/kokkos/archive/refs/tags/4.3.00.tar.gz'
tar xzvf '4.3.00.tar.gz'
rm '4.3.00.tar.gz'
}
cd kokkos-4.3.00
rm -fr build
mkdir build && cd build
cmake '-DCMAKE_C_COMPILER=cc' \
'-DCMAKE_C_FLAGS=-O2 -fPIC' \
'-DCMAKE_CXX_COMPILER=CC' \
'-DCMAKE_CXX_FLAGS=-O2 -fPIC' \
'-DCMAKE_INSTALL_PREFIX='$INST \
..
make -j16
make install
cd $WD
}
# Install latest release dealii from https://github.com/dealii/dealii
fn install_dealii {
cd $WD/src
ver=9.5.2
if(test ! -d dealii-$ver) {
wget https://github.com/dealii/dealii/releases/download/v$ver/dealii-$ver.tar.gz
tar xzf dealii-$ver.tar.gz
}
#if(test ! -d dealii) {
# git clone https://github.com/dealii/dealii.git
#}
cd dealii-$ver
#cd dealii
rm -fr build
mkdir build && cd build
cmake '-DCMAKE_CXX_STANDARD=17' \
'-DCMAKE_CXX_FLAGS=-march=native -std=c++17' \
'-DCMAKE_C_FLAGS=-march=native' \
'-DDEAL_II_ALLOW_PLATFORM_INTROSPECTION=OFF' \
'-DDEAL_II_WITH_TASKFLOW=OFF' \
'-DKOKKOS_DIR='$INST \
'-DCMAKE_BUILD_TYPE=Release' \
'-DDEAL_II_CXX_FLAGS_RELEASE=-O2' \
'-DCMAKE_C_COMPILER=cc' \
'-DCMAKE_CXX_COMPILER=CC' \
'-DCMAKE_Fortran_COMPILER=ftn' \
'-DDEAL_II_WITH_TBB=OFF' \
'-DDEAL_II_COMPONENT_EXAMPLES=OFF' \
'-DDEAL_II_WITH_MPI=ON' \
'-DDEAL_II_WITH_64BIT_INDICES=ON' \
'-DP4EST_DIR='$INST \
'-DDEAL_II_WITH_LAPACK=ON' \
'-DLAPACK_DIR='$OLCF_OPENBLAS_ROOT';'$INST \
'-DLAPACK_FOUND=true' \
'-DLAPACK_LIBRARIES='$OLCF_OPENBLAS_ROOT/lib/libopenblas.so \
'-DCMAKE_INSTALL_PREFIX='$INST \
..
# may add to lapack libraries ';'$INST/lib64/liblapack.so \
make -j16 || echo 1
make install
mv $INST/ ^ (detailed.log summary.log README.md LICENSE.md) $INST/share/deal.II/
cd $WD
}
fn enter_venv {
if(! test -d $INST/venv ) {
python3 -m venv $INST/venv
}
. $WD/bin/activate $INST/venv
}
fn install_torch {
PYTORCH_VERSION = 1.13.1
PYTORCH_URL = https://github.com/pytorch/pytorch
cd $WD/src
enter_venv
pip install pyyaml pandas matplotlib scikit-learn pybind11 \
typing_extensions six sympy filelock jinja2 networkx
if(! test -d pytorch) {
git clone --recursive $PYTORCH_URL
@ {cd pytorch && git checkout v$$PYTORCH_VERSION}
}
cd pytorch
CMAKE_PREFIX_PATH=$INST
CMAKE_CXX_FLAGS='-march=znver3'
CXX = `{which g++} # note: CC adds mpi linking info.
CC = `{which gcc}
BLAS = OpenBLAS
OpenBLAS_HOME = $OLCF_OPENBLAS_ROOT
USE_CUDA = 0
USE_ROCM = 0
USE_CUDNN = 0
USE_NCCL = 0
USE_RCCL = 0
USE_MKLDNN = 0
USE_DISTRIBUTED = 0
USE_OPENMP = 0
PYTORCH_BUILD_VERSION=$PYTORCH_VERSION # to prevent dependency issues
PYTORCH_BUILD_NUMBER=1
CMAKE_BUILD_TYPE=Release
python setup.py build -j16 --cmake-only
cd build
#cmake -DBUILD_CUSTOM_PROTOBUF=0 ..
cmake --build . -j16 --target install
cd ..
python3 setup.py install
cd $WD
}
fn compile_dftfe_debug{
branch = migrateLatestDealii
cd $WD/src
if(! test -d dftfeDebug) {
git clone -b $branch https://[email protected]/dftfedevelopers/dftfe.git dftfeDebug
} if not {
cd dftfeDebug
git fetch
git checkout $branch
git pull
}
cd dftfeDebug
rm -fr build
SRC = `{pwd}
mkdir build && cd build
#cd build
dealiiDir=$INST
alglibDir=$INST/lib/alglib
libxcDir=$INST
spglibDir=$INST
xmlIncludeDir=/usr/include/libxml2
xmlLibDir=/usr/lib64
ELPA_PATH=$INST
DCCL_PATH=$ROCM_PATH/include/rccl
TORCH_PATH=$INST/venv/lib/python3.9/site-packages
#Compiler options and flags
cxx_compiler = CC
cxx_flags = '-march=znver3 -fPIC -I'$MPICH_DIR'/include -I'$ROCM_PATH'/include -I'$ROCM_PATH'/include/hipblas'
cxx_flagsRelease = -O2 #sets DCMAKE_CXX_FLAGS_RELEASE
device_flags = '-march=znver3 -O2 -munsafe-fp-atomics -I'$MPICH_DIR'/include -I'$ROCM_PATH'/include -I'$ROCM_PATH'/include/hipblas -I'$ROCM_PATH'/include/rocblas'
device_architectures = gfx90a
# HIGHERQUAD_PSP option compiles with default or higher order
# quadrature for storing pseudopotential data
# ON is recommended for MD simulations with hard pseudopotentials
# build type: "Release" or "Debug"
build_type=Release
out=`{echo $build_type | tr '[:upper:]' '[:lower:]'}
# Note: MDI_PATH is not used by project.
cmake_flags = ( \
-DCMAKE_CXX_STANDARD=17 \
-DCMAKE_CXX_COMPILER=$cxx_compiler \
-DCMAKE_CXX_FLAGS=$cxx_flags \
-DCMAKE_CXX_FLAGS_RELEASE=$cxx_flagsRelease \
-DCMAKE_BUILD_TYPE=$build_type \
-DDEAL_II_DIR=$dealiiDir \
-DALGLIB_DIR=$alglibDir \
-DLIBXC_DIR=$libxcDir \
-DSPGLIB_DIR=$spglibDir \
-DXML_LIB_DIR=$xmlLibDir \
-DXML_INCLUDE_DIR=$xmlIncludeDir \
-DWITH_MDI=OFF \
-DMDI_PATH= \
-DWITH_DCCL=ON \
-DWITH_TORCH=OFF \
-DCMAKE_PREFIX_PATH=$ELPA_PATH';'$DCCL_PATH';'$TORCH_PATH \
-DWITH_GPU=ON \
-DGPU_LANG=hip \
-DGPU_VENDOR=amd \
-DWITH_GPU_AWARE_MPI=ON \
-DCMAKE_HIP_FLAGS=$device_flags \
-DCMAKE_HIP_ARCHITECTURES=$device_architectures \
-DWITH_TESTING=OFF \
-DMINIMAL_COMPILE=OFF \
'-DCMAKE_SHARED_LINKER_FLAGS=-L'$ROCM_PATH'/lib -lamdhip64 -L'$MPICH_DIR'/lib -lmpi -L'$CRAY_XPMEM_POST_LINK_OPTS' -lxpmem '$PE_MPICH_GTL_DIR_amd_gfx90a' '$PE_MPICH_GTL_LIBS_amd_gfx90a \
-DHIGHERQUAD_PSP=OFF \
)
fn cmake_real {
mkdir -p real && cd real
cmake $cmake_flags \
-DWITH_COMPLEX=OFF \
$1
make -j8
cd ..
}
fn cmake_cplx {
mkdir -p complex && cd complex
cmake $cmake_flags \
-DWITH_COMPLEX=ON \
$1
make -j8
cd ..
}
mkdir -p $out
cd $out
echo 'Building Real executable in $build_type mode...'
cmake_real $SRC
echo 'Building Complex executable in $build_type mode...'
cmake_cplx $SRC
echo 'Build complete.'
cd $WD
}
fn compile_dftfe{
cd $WD/src
branch = publicGithubDevelop
if(! test -d dftfe) {
git clone -b $branch https://github.com/dftfeDevelopers/dftfe.git dftfe
} if not {
cd dftfe
git fetch
git checkout $branch
git pull
}
cd dftfe
rm -fr build
SRC = `{pwd}
mkdir build && cd build
#cd build
dealiiDir=$INST
alglibDir=$INST/lib/alglib
libxcDir=$INST
spglibDir=$INST
xmlIncludeDir=/usr/include/libxml2
xmlLibDir=/usr/lib64
ELPA_PATH=$INST
DCCL_PATH=$ROCM_PATH/include/rccl
TORCH_PATH=$INST/venv/lib/python3.9/site-packages
#Compiler options and flags
cxx_compiler = CC
cxx_flags = '-march=znver3 -fPIC -I'$MPICH_DIR'/include -I'$ROCM_PATH'/include -I'$ROCM_PATH'/include/hipblas'
cxx_flagsRelease = -O2 #sets DCMAKE_CXX_FLAGS_RELEASE
device_flags = '-march=znver3 -O2 -munsafe-fp-atomics -I'$MPICH_DIR'/include -I'$ROCM_PATH'/include -I'$ROCM_PATH'/include/hipblas -I'$ROCM_PATH'/include/rocblas'
device_architectures = gfx90a
# HIGHERQUAD_PSP option compiles with default or higher order
# quadrature for storing pseudopotential data
# ON is recommended for MD simulations with hard pseudopotentials
# build type: "Release" or "Debug"
build_type=Release
out=`{echo $build_type | tr '[:upper:]' '[:lower:]'}
# Note: MDI_PATH is not used by project.
cmake_flags = ( \
-DCMAKE_CXX_STANDARD=17 \
-DCMAKE_CXX_COMPILER=$cxx_compiler \
-DCMAKE_CXX_FLAGS=$cxx_flags \
-DCMAKE_CXX_FLAGS_RELEASE=$cxx_flagsRelease \
-DCMAKE_BUILD_TYPE=$build_type \
-DDEAL_II_DIR=$dealiiDir \
-DALGLIB_DIR=$alglibDir \
-DLIBXC_DIR=$libxcDir \
-DSPGLIB_DIR=$spglibDir \
-DXML_LIB_DIR=$xmlLibDir \
-DXML_INCLUDE_DIR=$xmlIncludeDir \
-DWITH_MDI=OFF \
-DMDI_PATH= \
-DWITH_DCCL=OFF \
-DWITH_TORCH=OFF \
-DCMAKE_PREFIX_PATH=$ELPA_PATH';'$DCCL_PATH';'$TORCH_PATH \
-DWITH_GPU=ON \
-DGPU_LANG=hip \
-DGPU_VENDOR=amd \
-DWITH_GPU_AWARE_MPI=OFF \
-DCMAKE_HIP_FLAGS=$device_flags \
-DCMAKE_HIP_ARCHITECTURES=$device_architectures \
-DWITH_TESTING=OFF \
-DMINIMAL_COMPILE=OFF \
'-DCMAKE_SHARED_LINKER_FLAGS=-L'$ROCM_PATH'/lib -lamdhip64 -L'$MPICH_DIR'/lib -lmpi -L'$CRAY_XPMEM_POST_LINK_OPTS' -lxpmem '$PE_MPICH_GTL_DIR_amd_gfx90a' '$PE_MPICH_GTL_LIBS_amd_gfx90a \
-DHIGHERQUAD_PSP=ON \
)
fn cmake_real {
mkdir -p real && cd real
cmake $cmake_flags \
-DWITH_COMPLEX=OFF \
$1
make -j8
cd ..
}
fn cmake_cplx {
mkdir -p complex && cd complex
cmake $cmake_flags \
-DWITH_COMPLEX=ON \
$1
make -j8
cd ..
}
mkdir -p $out
cd $out
echo 'Building Real executable in $build_type mode...'
cmake_real $SRC
echo 'Building Complex executable in $build_type mode...'
cmake_cplx $SRC
echo 'Build complete.'
cd $WD
}