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setupUserPetsc.sh
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#!/bin/bash
# script to setup and build DFT-FE.
set -e
set -o pipefail
if [ -s CMakeLists.txt ]; then
echo "This script must be run from the build directory!"
exit 1
fi
# Path to project source
SRC=`dirname $0` # location of source directory
########################################################################
#Provide paths below for external libraries, compiler options and flags,
# and optimization flag
#Paths for required external libraries
dealiiPetscRealDir="/home/vikramg/DFT-softwares-gcc/dealii/install_real_cpu"
dealiiPetscComplexDir="/home/vikramg/DFT-softwares-gcc/dealii/install_complex_cpu"
alglibDir="/home/vikramg/DFT-softwares-gcc/alglib/alglib-cpp/src"
libxcDir="/home/vikramg/DFT-softwares-gcc/libxc/install_libxc5.2.3"
spglibDir="/home/vikramg/DFT-softwares-gcc/spglib/install"
xmlIncludeDir="/usr/include/libxml2"
xmlLibDir="/usr/lib64"
ELPA_PATH="/home/vikramg/DFT-softwares-gcc/elpa/install"
#Paths for optional external libraries
# path for NCCL/RCCL libraries
DCCL_PATH=""
mdiPath=""
#Toggle GPU compilation
withGPU=OFF
gpuLang="cuda" # Use "cuda"/"hip"
gpuVendor="nvidia" # Use "nvidia/amd"
withGPUAwareMPI=OFF #Please use this option with care
#Only use if the machine supports
#device aware MPI and is profiled
#to be fast
#Option to link to DCCL library (Only for GPU compilation)
withDCCL=OFF
withMDI=OFF
#Compiler options and flags
cxx_compiler=mpic++ #sets DCMAKE_CXX_COMPILER
cxx_flags="-fPIC" #sets DCMAKE_CXX_FLAGS
cxx_flagsRelease="-O2" #sets DCMAKE_CXX_FLAGS_RELEASE
device_flags="-arch=sm_70" # set DCMAKE_CXX_CUDA/HIP_FLAGS
#(only applicable for withGPU=ON)
device_architectures="70" # set DCMAKE_CXX_CUDA/HIP_ARCHITECTURES
#(only applicable for withGPU=ON)
#Option to compile with default or higher order quadrature for storing pseudopotential data
#ON is recommended for MD simulations with hard pseudopotentials
withHigherQuadPSP=OFF
# build type: "Release" or "Debug"
build_type=Release
testing=OFF
minimal_compile=ON
###########################################################################
#Usually, no changes are needed below this line
#
#if [[ x"$build_type" == x"Release" ]]; then
# c_flags="$c_flagsRelease"
# cxx_flags="$c_flagsRelease"
#else
#fi
out=`echo "$build_type" | tr '[:upper:]' '[:lower:]'`
function cmake_real() {
mkdir -p real && cd real
if [ "$gpuLang" = "cuda" ]; then
cmake -DCMAKE_CXX_STANDARD=14 -DCMAKE_CXX_COMPILER=$cxx_compiler\
-DCMAKE_CXX_FLAGS="$cxx_flags"\
-DCMAKE_CXX_FLAGS_RELEASE="$cxx_flagsRelease" \
-DCMAKE_BUILD_TYPE=$build_type -DDEAL_II_DIR=$dealiiPetscRealDir \
-DALGLIB_DIR=$alglibDir -DLIBXC_DIR=$libxcDir \
-DSPGLIB_DIR=$spglibDir -DXML_LIB_DIR=$xmlLibDir \
-DXML_INCLUDE_DIR=$xmlIncludeDir\
-DWITH_MDI=$withMDI -DMDI_PATH=$mdiPath \
-DWITH_DCCL=$withDCCL -DCMAKE_PREFIX_PATH="$ELPA_PATH;$DCCL_PATH"\
-DWITH_COMPLEX=OFF -DWITH_GPU=$withGPU -DGPU_LANG=$gpuLang -DGPU_VENDOR=$gpuVendor -DWITH_GPU_AWARE_MPI=$withGPUAwareMPI -DCMAKE_CUDA_FLAGS="$device_flags" -DCMAKE_CUDA_ARCHITECTURES="$device_architectures"\
-DWITH_TESTING=$testing -DMINIMAL_COMPILE=$minimal_compile\
-DHIGHERQUAD_PSP=$withHigherQuadPSP $1
elif [ "$gpuLang" = "hip" ]; then
cmake -DCMAKE_CXX_STANDARD=14 -DCMAKE_CXX_COMPILER=$cxx_compiler\
-DCMAKE_CXX_FLAGS="$cxx_flags"\
-DCMAKE_CXX_FLAGS_RELEASE="$cxx_flagsRelease" \
-DCMAKE_BUILD_TYPE=$build_type -DDEAL_II_DIR=$dealiiPetscRealDir \
-DALGLIB_DIR=$alglibDir -DLIBXC_DIR=$libxcDir \
-DSPGLIB_DIR=$spglibDir -DXML_LIB_DIR=$xmlLibDir \
-DXML_INCLUDE_DIR=$xmlIncludeDir\
-DWITH_MDI=$withMDI -DMDI_PATH=$mdiPath \
-DWITH_DCCL=$withDCCL -DCMAKE_PREFIX_PATH="$ELPA_PATH;$DCCL_PATH"\
-DWITH_COMPLEX=OFF -DWITH_GPU=$withGPU -DGPU_LANG=$gpuLang -DGPU_VENDOR=$gpuVendor -DWITH_GPU_AWARE_MPI=$withGPUAwareMPI -DCMAKE_HIP_FLAGS="$device_flags" -DCMAKE_HIP_ARCHITECTURES="$device_architectures"\
-DWITH_TESTING=$testing -DMINIMAL_COMPILE=$minimal_compile\
-DHIGHERQUAD_PSP=$withHigherQuadPSP $1
else
cmake -DCMAKE_CXX_STANDARD=14 -DCMAKE_CXX_COMPILER=$cxx_compiler\
-DCMAKE_CXX_FLAGS="$cxx_flags"\
-DCMAKE_CXX_FLAGS_RELEASE="$cxx_flagsRelease" \
-DCMAKE_BUILD_TYPE=$build_type -DDEAL_II_DIR=$dealiiPetscRealDir \
-DALGLIB_DIR=$alglibDir -DLIBXC_DIR=$libxcDir \
-DSPGLIB_DIR=$spglibDir -DXML_LIB_DIR=$xmlLibDir \
-DXML_INCLUDE_DIR=$xmlIncludeDir\
-DWITH_MDI=$withMDI -DMDI_PATH=$mdiPath \
-DWITH_DCCL=$withDCCL -DCMAKE_PREFIX_PATH="$ELPA_PATH;$DCCL_PATH"\
-DWITH_COMPLEX=OFF\
-DWITH_TESTING=$testing -DMINIMAL_COMPILE=$minimal_compile\
-DHIGHERQUAD_PSP=$withHigherQuadPSP $1
fi
}
function cmake_cplx() {
mkdir -p complex && cd complex
if [ "$gpuLang" = "cuda" ]; then
cmake -DCMAKE_CXX_STANDARD=14 -DCMAKE_CXX_COMPILER=$cxx_compiler\
-DCMAKE_CXX_FLAGS="$cxx_flags"\
-DCMAKE_CXX_FLAGS_RELEASE="$cxx_flagsRelease" \
-DCMAKE_BUILD_TYPE=$build_type -DDEAL_II_DIR=$dealiiPetscComplexDir \
-DALGLIB_DIR=$alglibDir -DLIBXC_DIR=$libxcDir \
-DSPGLIB_DIR=$spglibDir -DXML_LIB_DIR=$xmlLibDir \
-DXML_INCLUDE_DIR=$xmlIncludeDir\
-DWITH_MDI=$withMDI -DMDI_PATH=$mdiPath \
-DWITH_DCCL=$withDCCL -DCMAKE_PREFIX_PATH="$ELPA_PATH;$DCCL_PATH"\
-DWITH_COMPLEX=ON -DWITH_GPU=$withGPU -DGPU_LANG=$gpuLang -DGPU_VENDOR=$gpuVendor -DWITH_GPU_AWARE_MPI=$withGPUAwareMPI -DCMAKE_CUDA_FLAGS="$device_flags" -DCMAKE_CUDA_ARCHITECTURES="$device_architectures"\
-DWITH_TESTING=$testing -DMINIMAL_COMPILE=$minimal_compile\
-DHIGHERQUAD_PSP=$withHigherQuadPSP $1
elif [ "$gpuLang" = "hip" ]; then
cmake -DCMAKE_CXX_STANDARD=14 -DCMAKE_CXX_COMPILER=$cxx_compiler\
-DCMAKE_CXX_FLAGS="$cxx_flags"\
-DCMAKE_CXX_FLAGS_RELEASE="$cxx_flagsRelease" \
-DCMAKE_BUILD_TYPE=$build_type -DDEAL_II_DIR=$dealiiPetscComplexDir \
-DALGLIB_DIR=$alglibDir -DLIBXC_DIR=$libxcDir \
-DSPGLIB_DIR=$spglibDir -DXML_LIB_DIR=$xmlLibDir \
-DXML_INCLUDE_DIR=$xmlIncludeDir\
-DWITH_MDI=$withMDI -DMDI_PATH=$mdiPath \
-DWITH_DCCL=$withDCCL -DCMAKE_PREFIX_PATH="$ELPA_PATH;$DCCL_PATH"\
-DWITH_COMPLEX=ON -DWITH_GPU=$withGPU -DGPU_LANG=$gpuLang -DGPU_VENDOR=$gpuVendor -DWITH_GPU_AWARE_MPI=$withGPUAwareMPI -DCMAKE_HIP_FLAGS="$device_flags" -DCMAKE_HIP_ARCHITECTURES="$device_architectures"\
-DWITH_TESTING=$testing -DMINIMAL_COMPILE=$minimal_compile\
-DHIGHERQUAD_PSP=$withHigherQuadPSP $1
else
cmake -DCMAKE_CXX_STANDARD=14 -DCMAKE_CXX_COMPILER=$cxx_compiler\
-DCMAKE_CXX_FLAGS="$cxx_flags"\
-DCMAKE_CXX_FLAGS_RELEASE="$cxx_flagsRelease" \
-DCMAKE_BUILD_TYPE=$build_type -DDEAL_II_DIR=$dealiiPetscComplexDir \
-DALGLIB_DIR=$alglibDir -DLIBXC_DIR=$libxcDir \
-DSPGLIB_DIR=$spglibDir -DXML_LIB_DIR=$xmlLibDir \
-DXML_INCLUDE_DIR=$xmlIncludeDir\
-DWITH_MDI=$withMDI -DMDI_PATH=$mdiPath \
-DWITH_DCCL=$withDCCL -DCMAKE_PREFIX_PATH="$ELPA_PATH;$DCCL_PATH"\
-DWITH_COMPLEX=ON \
-DWITH_TESTING=$testing -DMINIMAL_COMPILE=$minimal_compile\
-DHIGHERQUAD_PSP=$withHigherQuadPSP $1
fi
}
RCol='\e[0m'
Blu='\e[0;34m';
if [ -d "$out" ]; then # build directory exists
echo -e "${Blu}$out directory already present${RCol}"
else
rm -rf "$out"
echo -e "${Blu}Creating $out ${RCol}"
mkdir -p "$out"
fi
cd $out
echo -e "${Blu}Building Real executable in $build_type mode...${RCol}"
cmake_real "$SRC" && make -j8
cd ..
echo -e "${Blu}Building Complex executable in $build_type mode...${RCol}"
cmake_cplx "$SRC" && make -j8
cd ..
echo -e "${Blu}Build complete.${RCol}"