cp2k build intel compilers

[Stanislav Šimko]

Dear all,

I'm trying to compile the current git version of cp2k-6.1 with Intel 
compilers (I'm mostly trying the 18.0.3, but I tried also 17.0.4) with the 
corresponding Intel MPI and MKL.

I have pre-compiled LIBXC, LIBINT, LIBXSMM and ELPA and then I link them to 
cp2k build using modified Linux-x86_64-intel.popt Makefile. At first I 
tried to compile these libraries by myself, but now I'm using 
the https://xconfigure.readthedocs.io/en/latest/cp2k/README/ way, with the 
"-hsw.sh" target machine (i.e., using the "-xCORE-AVX2" optimization flag). 
If I didn't mess up, then everything should be compiled on the target 
machine (login node is of an older architecture than Broadwell nodes I'm 
compiling for). 

LIBXSMM is compiled according to cp2k's "toolchain":
make -j 32 MNK="1 4 5 6 8 9 13 16 17 22 23 24 26 32" CXX=icc CC=icc 
FC=ifort PREFIX=/home/stanos4/install/libxsmm/1.9-1870/ AVX=2 PRECISION=1 
OPT=3 &> make.log
make PREFIX=/home/stanos4/install/libxsmm/1.9-1870/ install &> 
makeinstall.log

I tried compiling cp2k with intel's branch makefile as well 
(Linux-x86_64-intelx.popt). The result was the same, with an exception that 
there was less of useful information in the output messages.
All compilations finish successfully (I may also attach build logs but they 
are quite large), but cp2k fails on runtime, with 
forrtl: severe (174): SIGSEGV, segmentation fault occurred

I'm sure that the input file is OK. I tried 2 systems, larger one with 78 
atoms (mostly water) as well as a single water molecule.

Do you think I miss something on compilation? Some library is mis-compiled? 
Does anybody have got any suggestion?
If nothing else works, I will probably to ditch the intel MPI and use 
toolchain to compile necessary things with a new MPI (either MPICH or 
OpenMPI), but I would like to avoid that though.

Thank you very much.
Kind regards,
stanislav.
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