ELPA compilation for CP2K

Masrul parve... at gmail.com
Wed Sep 27 18:38:08 UTC 2017


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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