Parallel CP2K installation using MKL

Michael Agiorgousis mike... at gmail.com
Wed Oct 28 20:49:33 CET 2015


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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