[CP2K-user] ELPA compilation for CP2K

Dr. Hongxia Hao PhD h... at berkeley.edu
Wed Jan 8 21:09:50 UTC 2020

Dear Masrul,

I am trying to enable elpa in cp2k installation as well. I tried to use the 
toolchain with gcc, openmp, and mkl modules. And run  *./install_cp2k_toolchain.sh 
--with-libxsmm==install --with-reflapack=no --enable-omp --with-mkl=system 
--mpi-mode=openmpi --math-mode=mkl --with-gcc=no --with-libxsmm=install 
--with-elpa=install. *However, it seems to have some problems with mkl. 

May I ask how's your way of installing elpa? Do you individually download 
and install elpa yourself, instead of using the toolchain file?


On Wednesday, September 27, 2017 at 11:38:08 AM UTC-7, Masrul wrote:
> Dear all: 
> I am trying to compile cp2k with ELPA support. I am not sure, if i should 
>  enable OpenMP and MPI supports for ELPA compilation. 
> Here is my  compilation notes:
> ./configure \
>     CC=mpiicc CFLAGS="-O2 -xHost" \
>     CXX=mpiicpc CXXFLAGS="-O2 -xHost" \
>     FC=mpiifort FCFLAGS="-xHost -fPIC -DPIC" \
> LDFLAGS="-L/usr/local/intel-2017/compilers_and_libraries_2017.0.098/linux/mkl/lib/intel64" 
> \
>     LIBS="-lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_core 
> -lmkl_intel_thread -lmkl_blacs_lp64 -liomp5 -lpthread -lm" \
>     --enable-openmp \
>     --prefix=/home/mmh568/software/CP2K/elpa2 
> It compiled correctly, and linked dynamically with CP2K correctly. 
> Could any of you let me know,  if my set up is correct for better 
> performance?
> Regards,
> Masrul 
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