We encountered the following issue when installing ABACUS according to the online documentation:
sudo apt update && sudo apt install -y libopenblas-openmp-dev liblapack-dev libscalapack-mpi-dev libelpa-dev libfftw3-dev libcereal-dev libxc-dev g++ make cmake bc git.
We used yum instead of apt because our system is Centos, The following message appeared , I am not sure if this will affect the installation later.
Then we used wget l_BaseKit_p_2021.4.0.3422_offline.sh, sudo bash l_BaseKit_p_2021.4.0.3422_offline.sh, wget l_HPCKit_p_2021.4.0.3347_offline.sh, sudo bash l_HPCKit_p_2021.4.0.3347_offline.sh to install the whole Toolkit. For gcc compiler, we used the configure command :../configure CFLAGS="-O3 -march=native -funsafe-loop-optimizations -funsafe-math-optimizations -ftree-vect-loop-version -ftree-vectorize" \ FCFLAGS="-O2 -mavx" --disable-avx512. The following message appeared:
Finally we used Intel oneAPI: CC=mpiicc CXX=mpiicpc FC=mpiifort ../configure FCFLAGS="-mkl=cluster", and we got:
then we make it, but we got another error again:
We have no idea about this, and came here to ask for everyone's advice.
Details
We encountered the following issue when installing ABACUS according to the online documentation:
sudo apt update && sudo apt install -y libopenblas-openmp-dev liblapack-dev libscalapack-mpi-dev libelpa-dev libfftw3-dev libcereal-dev libxc-dev g++ make cmake bc git
.We used yum instead of apt because our system is Centos, The following message appeared , I am not sure if this will affect the installation later.
wget l_BaseKit_p_2021.4.0.3422_offline.sh
,sudo bash l_BaseKit_p_2021.4.0.3422_offline.sh
,wget l_HPCKit_p_2021.4.0.3347_offline.sh
,sudo bash l_HPCKit_p_2021.4.0.3347_offline.sh
to install the whole Toolkit. For gcc compiler, we used the configure command :../configure CFLAGS="-O3 -march=native -funsafe-loop-optimizations -funsafe-math-optimizations -ftree-vect-loop-version -ftree-vectorize" \ FCFLAGS="-O2 -mavx" --disable-avx512
. The following message appeared:CC=mpiicc CXX=mpiicpc FC=mpiifort ../configure FCFLAGS="-mkl=cluster"
, and we got:then we make it, but we got another error again: We have no idea about this, and came here to ask for everyone's advice.