<div dir="ltr">Hello Andreas,<div><br></div><div>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. </div><div><br></div><div><br></div><div>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.</div><div><br></div><div>I feel as if the issue is with not running the correct mpi version when I try to run the cp2k executable script.</div><div><br></div><div>Thank you very much for your reply!</div></div><div class="gmail_extra"><br clear="all"><div><div class="gmail_signature"><div dir="ltr">Cheers,<br>Mike</div></div></div>
<br><div class="gmail_quote">On Thu, Oct 29, 2015 at 2:03 AM, Andreas Glöss <span dir="ltr"><<a href="mailto:andreas...@gmail.com" target="_blank">andreas...@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hi,<br><br>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:<br><br>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<br><br>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.<br><br>Btw., our dashboard (<a href="http://dashboard.cp2k.org/" target="_blank">http://dashboard.cp2k.org/</a>) 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 '<a href="http://dashboard.cp2k.org/archive/epcc-phi-popt/index.html" target="_blank">Linux-x86-64-intel.popt</a>' is the starting point. If you want to use the GNU compilers and just link to MKL the starting point is '<a href="http://dashboard.cp2k.org/archive/gcc492-mkl1121-popt/index.html" target="_blank">Linux_gnu-4.9.2_mkl-11.2.1.popt</a>'.<br><br>Best regards,<br>Andreas<div><div class="h5"><br><br>Am Mittwoch, 28. Oktober 2015 20:49:33 UTC+1 schrieb Michael Agiorgousis:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hello all,<div><br></div><div>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. </div><div><br></div><div><div>CC = mpicc</div><div>CXX = mpicxx</div><div>CPP = cpp -P -traditional-cpp</div><div>FC = mpif90</div><div>LD = mpif90</div><div>AR = ar -r</div><div><br></div><div>FCFLAGS = $(DFLAGS) -I${MKLROOT}/include</div><div>LDGLAGS = $(FCLAGS) -I${MKLROOT}/include</div><div><br></div><div>DFLAGS = -D_parallel -D_SCALAPACK -D_MKL -D_BLACS</div><div><br></div><div><br></div><div>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</div><div><br></div><div><br></div><div><br></div><div>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?</div><div><br></div><div><br></div><div><br></div><div>Thank you</div><div><br></div><div><br></div></div></div></blockquote></div></div></div><div class="HOEnZb"><div class="h5">
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