[CP2K-user] CP2K compiled with GCC8.1 on Broadwell architecture

[Julita Inca Chiroque]

Hello CP2K community:

I have followed the instructions to compiled CP2K with GCC 8.1 as it was 
pointed out by Mister Alfio on [01]. 
Then, I was doing the regression test and I found three wrongs among 3052 
tests, as it is seen in the attached image.

This version installs the MPICH version on the cluster I am using with a 
Broadwell processor, but it does not scale well when multiple nodes are 
used.

To scale, the MPI version for this architecture was replaced first with the 
prebuild MPT, with no success. Then I decided to use prebuild Intel-MPI, 
again I failed. 

The two combinations were  accompanied by MKL, FFTW, and GCC as follows: 
--with-mkl --with-mpich=system --with-gcc=system --wtih-fftw=system
* intel-cmkl-18/18.0.5.274 
* mpt/2.14 
* gcc/8.2
* fftw/3.3.8-intel18

* intel-cmkl-18/18.0.5.274 
* intel-mpi-18/18.0.5.274 
* gcc/8.2
* fftw/3.3.8-intel18
Attached you can find the two errors that appeared while compiling.

Later, I decided to install manually FFTW3.3.8 (compiled with GCC 8.2 
instead of Intel), but I got more failures than I got initially. I am also 
attaching the errors for this experiment.

My local.popt file uses -D__-MPI_VERSION=3 and it is linked all the 
FFTW_INC path and the FFTW_LIB as well all the static libraries were 
included in the MKLROOT path. All the paths were checked using the 
LD_PATH_LIBRARY.

P.S.: I am using the 'realclean' option before make for all the experiences 
detailed above to avoid conflicts on software versions.

Thanks for any recommendation to overcome this issue,

Julita Inca

[01] https://lists.cp2k.org/archives/cp2k-user/2018-May/010343.html


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