Andre,
Please get the latest version of the build_nwchem script (e.g. Google "build_nwchem site:pnl.gov" should find it)(the script usually lives in nwchem/contrib/distro-tools). Then unset everything. Instead set:
export MKLROOT="/opt/intel/mkl"
export BLASOPT=" $MKLROOT/lib/intel64/libmkl_scalapack_ilp64.a $MKLROOT/lib/intel64/libmkl_lapack95_ilp64.a $MKLROOT/lib/intel64/libmkl_blas95_ilp64.a -Wl,--start-group $MKLROOT/lib/intel64/libmkl_cdft_core.a $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"
export LIB_DEFINES="-DDFLT_TOT_MEM=16777216"
export MRCC_METHODS="TRUE"
Next check that MPI is in your path. I.e. as you are using the Intel compilers the command
which mpiifort
should return something sensible. Then
cd /opt/nwchem
./contrib/distro-tools/build_nwchem | tee build_nwchem.log
That should do it. If it does not them please send me the build_nwchem.log file (hubertus dot vandam at pnnl dot gov) and I'll take a look at it.
I hope this helps,
Huub
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