Parallel CP2K installation using MKL

[Andreas Glöss]

Hi Kwon,

Did I understand you right - your popt version was compiled successfully? 
Have you tried to run the executable in parallel - for instance with the 
test 'cp2k/tests/QS/benchmark/H2O-32.inp'?

If it is not running:
1) what is the output of 'ldd [path_to_your_cp2k.popt_executable]'?
2) what is the output of 'which mpifort'?
3) what is the output of 'mpifort --version'?


If it is running, then it is relatively simple to generate ssmp and psmp 
versions.

For psmp:
- add '-openmp' to CFLAGS and FCFLAGS

For ssmp:
- add '-openmp' to CFLAGS and FCFLAGS
- remove '-D__parallel -D__SCALAPACK' from DFLAGS 
- substitute 'LIBS = ...' by
LIBS     = -Wl,--start-group \
             $(INTEL_MKL_LIB)/libmkl_intel_lp64.a \
             $(INTEL_MKL_LIB)/libmkl_core.a \
             $(INTEL_MKL_LIB)/libmkl_sequential.a \
           -Wl,--end-group \
           -lpthread -lm

Best regards,
Andreas
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