Parallel CP2K installation using MKL

Andreas Glöss andreas... at gmail.com
Thu Oct 29 07:04:20 CET 2015


Hi,

Beside the fact that more information would be helpful (CP2K version, MKL 
version, compiler version, 'ldd [executable on supercomputer]' ), I see one 
clear mistake done. You are using the 64bit-Integer-interface (ILP64). The 
correct interface would be LP64. Depending on your MKL version the MKL link 
line should look similar to this one:

LIBS =  ${MKLROOT}/lib/intel64/libmkl_scalapack_lp64.a -Wl,--start-group 
${MKLROOT}/lib/intel64/libmkl_intel_lp64.a 
${MKLROOT}/lib/intel64/libmkl_core.a 
${MKLROOT}/lib/intel64/libmkl_sequential.a -Wl,--end-group 
${MKLROOT}/lib/intel64/libmkl_blacs_intelmpi_lp64.a -lpthread -lm

to produce a static binary using Intel compilers, Intel MPI and Intel MKL. 
However, I'm not quite sure what you mean by 'worth ... to install mkl ... 
on supercomputer'. Where are you compiling - locally? Please provide more 
technical details.

Btw., our dashboard (http://dashboard.cp2k.org/) is always a good starting 
point. Just pick a machine similar to yours and copy & paste the ARCH file 
(included in the test output). In your case 'Linux-x86-64-intel.popt 
<http://dashboard.cp2k.org/archive/epcc-phi-popt/index.html>' is the 
starting point. If you want to use the GNU compilers and just link to MKL 
the starting point is 'Linux_gnu-4.9.2_mkl-11.2.1.popt 
<http://dashboard.cp2k.org/archive/gcc492-mkl1121-popt/index.html>'.

Best regards,
Andreas
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