BLAS, LAPACK not found while compiling NWchem 6.5 against Intel MKL on a LINUX cluster

Hi,

thanks for your reply.
Please find the config.log at the following link below.
Alejandro

https://owncloud.synchrotron-soleil.fr/public.php?service=files&t=5c285883bf53f087cd62...

The configure script cannot find the blas library since your BLASOPT definition includes Scalapack and this definition requires MPI libraries for a successful link process.
export BLASOPT="-L${MKLROOT}/lib/intel64 -lmkl_scalapack_ilp64 -lmkl_intel_ilp64 -lmkl_core -lmkl_sequential -lmkl_blacs_intelmpi_ilp64 -lpthread -lm"

My suggestion is to use the following BLASOPT definition (that I got from the very same Intel Adviso website you mentioned by unselecting the Scalapack component)

e
xport BLASOPT="-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 -lpthread -lm"

While building NWChem with my initial options, it failed to find the MKL BLAS, but used instead the BLAS from NWChem, and finished the compilation without errors. The binaries it produced are

$NWCHEM_TOP/bin/$NWCHEM_TARGET/nwchem
$NWCHEM_TOP/bin/$NWCHEM_TARGET/depend.x

notice that there are no "parallel" file.

with the following static libraires

$NWCHEM_TOP/lib/$NWCHEM_TARGET/
libanalyze.a libcphf.a libetrans.a libnwctask.a libnwxc.a libproperty.a libspace.a
libband.a libdangchang.a libgradients.a libnwcutil.a libofpw.a libpspw.a libstepper.a
libblas.a libddscf.a libguess.a libnwdft.a liboptim.a libqhop.a libtce.a
libbq.a libdntmc.a libhessian.a libnwints.a libpaw.a libqmd.a libvib.a
libcafe.a libdplot.a liblapack.a libnwmd.a libpeigs.a libqmmm.a libvscf.a
libccca.a libdrdy.a libmcscf.a libnwpw.a libperfm.a librimp2.a
libccsd.a libdriver.a libmoints.a libnwpwlib.a libpfft.a libselci.a
libcons.a libesp.a libmp2.a libnwpython.a libprepar.a libsolvation.a

Is this the expected output for both bin and lib?

Best,

Alejandro