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install abacus error using toolchain with GPU option #4976

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@sunlight905
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Dear all,
I want to install abacus 3.7.3 on the system rockylinux 9 using the GPU rtx4090.
I use toolchain for installing. But there are some error:
#############################################################
CMake Warning at CMakeLists.txt:102 (message):
Failed to get git commit info

-- Found Cereal: /home/sunlight/work/abacus/abacus-develop-3.7.3/toolchain/install/cereal-1.3.2/include/cereal
-- Found PkgConfig: /usr/bin/pkg-config (found version "1.7.3")
-- Found ELPA: /home/sunlight/work/abacus/abacus-develop-3.7.3/toolchain/install/elpa-2024.03.001/cpu/lib/libelpa_openmp.so
-- Performing Test ELPA_VERSION_SATISFIES
-- Performing Test ELPA_VERSION_SATISFIES - Success
-- Found MPI_CXX: /opt/intel/oneapi/mpi/2021.13/lib/libmpicxx.so (found version "3.1")
-- Found MPI: TRUE (found version "3.1")
-- Performing Test CMAKE_HAVE_LIBC_PTHREAD
-- Performing Test CMAKE_HAVE_LIBC_PTHREAD - Success
-- Found Threads: TRUE
-- Found OpenMP_CXX: -fiopenmp (found version "5.1")
-- Found OpenMP: TRUE (found version "5.1")
-- Found CUDAToolkit: /usr/local/cuda/targets/x86_64-linux/include (found version "12.6.20")
CMake Error at toolchain/install/cmake-3.30.0/share/cmake-3.30/Modules/CMakeDetermineCompilerId.cmake:838 (message):
Compiling the CUDA compiler identification source file
"CMakeCUDACompilerId.cu" failed.

Compiler: /usr/local/cuda/bin/nvcc

Build flags:

Id flags:
--keep;--keep-dir;tmp;-ccbin=/opt/intel/oneapi/compiler/2024.2/bin/icpx -v
#############################################################

The build file is :
#############################################################
`#!/bin/bash
#SBATCH -J build
#SBATCH -N 1
#SBATCH -n 16
#SBATCH -o install.log
#SBATCH -e install.err
#install ABACUS with libxc and deepks
#JamesMisaka in 2023.08.22
#Build ABACUS by intel-toolchain
#module load mkl compiler mpi
#source path/to/vars.sh

ABACUS_DIR=..
TOOL=$(pwd)
INSTALL_DIR=$TOOL/install
source $INSTALL_DIR/setup
cd $ABACUS_DIR
ABACUS_DIR=$(pwd)

BUILD_DIR=build_abacus_intel
rm -rf $BUILD_DIR

PREFIX=$ABACUS_DIR
ELPA=$INSTALL_DIR/elpa-2024.03.001/cpu
CEREAL=$INSTALL_DIR/cereal-1.3.2/include/cereal
LIBXC=$INSTALL_DIR/libxc-6.2.2
#LIBTORCH=$INSTALL_DIR/libtorch-2.1.2/share/cmake/Torch
#LIBNPY=$INSTALL_DIR/libnpy-1.0.1/include
#LIBRI=$INSTALL_DIR/LibRI-0.1.1
#LIBCOMM=$INSTALL_DIR/LibComm-0.1.0
#DEEPMD=$HOME/apps/anaconda3/envs/deepmd

#if use deepks and deepmd
cmake -B $BUILD_DIR -DCMAKE_INSTALL_PREFIX=$PREFIX
-DMKLROOT=$MKLROOT
-DELPA_DIR=$ELPA
-DCEREAL_INCLUDE_DIR=$CEREAL
-DLibxc_DIR=$LIBXC
-DENABLE_LCAO=ON
-DENABLE_LIBXC=ON
-DUSE_OPENMP=ON
-DUSE_ELPA=ON
-DENABLE_RAPIDJSON=ON
-DUSE_CUDA=1 \
-DCMAKE_CUDA_COMPILER=nvcc \
#-DENABLE_DEEPKS=1
#-DTorch_DIR=$LIBTORCH
#-Dlibnpy_INCLUDE_DIR=$LIBNPY
#-DENABLE_LIBRI=ON
#-DLIBRI_DIR=$LIBRI
#-DLIBCOMM_DIR=$LIBCOMM
#-DDeePMD_DIR=$DEEPMD
#-DTensorFlow_DIR=$DEEPMD
#-DCMAKE_CXX_COMPILER=icpx
#-DMPI_CXX_COMPILER=mpiicpc \

cmake --build $BUILD_DIR -j nproc
cmake --install $BUILD_DIR 2>/dev/null

#if one want's to include deepmd, your gcc version should be >= 11.3.0

#generate abacus_env.sh
cat << EOF > "${TOOL}/abacus_env.sh"
#!/bin/bash
source $INSTALL_DIR/setup
export PATH="${PREFIX}/bin":${PATH}
EOF
#############################################################

Could you give me some advices?

Have you read FAQ on the online manual http://abacus.deepmodeling.com/en/latest/community/faq.html

  • Yes, I have read the FAQ part on online manual.

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