[CP2K:7099] Re: Parallel CP2K installation using MKL

Michael Agiorgousis mike... at gmail.com
Mon Nov 2 01:37:30 UTC 2015

Hello Andreas,

I apologize for my late reply and post. This is my first  experience
installing something like cp2k on a supercomputer so I am learning
everything as I go.

I am trying to install CP2K version 2.6.2 with mkl 10.3.5,
composer_xe_2013_sp1.2.144 is the intel compiler, and mvapich2 is the mpi
library I have loaded.

I feel as if the issue is with not running the correct mpi version when I
try to run the cp2k executable script.

Thank you very much for your reply!


On Thu, Oct 29, 2015 at 2:03 AM, Andreas Glöss <andreas... at gmail.com>

> 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
> Am Mittwoch, 28. Oktober 2015 20:49:33 UTC+1 schrieb Michael Agiorgousis:
>> Hello all,
>> I am trying to install CP2K using the Intel MKL library. Using the
>> attached arch file an executable was successfully compiled but when I
>> submit a test calculation of bulk Si with 8 atoms the code hangs and no
>> electronic steps are submitted.
>> CC       = mpicc
>> CXX      = mpicxx
>> CPP      = cpp -P -traditional-cpp
>> FC       = mpif90
>> LD       = mpif90
>> AR       = ar -r
>> FCFLAGS  =  $(DFLAGS) -I${MKLROOT}/include
>> LDGLAGS  = $(FCLAGS) -I${MKLROOT}/include
>> DFLAGS   = -D_parallel -D_SCALAPACK -D_MKL -D_BLACS
>> LIBS    =  -DMKL_ILP64 -I${MKLROOT}/include
>> ${MKLROOT}/lib/intel64/libmkl_scalapack_ilp64.a -Wl,--start-group
>> ${MKLROOT}/lib/intel64/libmkl_intel_ilp64.a
>> ${MKLROOT}/lib/intel64/libmkl_core.a ${MKLROOT}/lib/intel64/libmkl_sequential.a
>> -Wl,--end-group ${MKLROOT}/lib/intel64/libmkl_blacs_intelmpi_ilp64.a
>> -lpthread -lm
>> Im not quite sure where to start in the debugging process. Would it be
>> worth it to install mkl on my account of the supercomputer and reattempt
>> compilation?
>> Thank you
>> --
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