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


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Hi,

I selected Scalapack because I want to build NWChem for MPI (intel MPI to be precise). Should I understand that unselecting scalapack but defining all the MPI-related variables will still build a nwchem with MPI support?

Best,

Alejandro



Quote:Edoapra Jul 10th 5:27 pm
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"

Quote:Alexdiazortiz Jul 10th 5:54 am
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...