Hi folks,
I am compiling NWChem 6.6 on a RHEL 7 cluster. I was able to build it successfully with internal BLAS but the performance was an issue. I am trying to solve that by compiling with MKL libraries.
I'm running this script:
cd nwchem-6.6/src
make clean
make 64_to_32
export NWCHEM_TOP=/pathto/nwchem-6.6
export USE_MPI=y
export CC=mpiicc
export FC=mpiifort
export CXX=mpiicpc
export NWCHEM_TARGET=LINUX64
export USE_PYTHONCONFIG=y
export PYTHONVERSION=2.7
export PYTHONHOME=/pathto/python/2.7.7/
export BLASOPT="-L/pathto/intel/composer_xe_2015.1.133/mkl/lib/intel64/ -lmkl_intel_ilp64 -lmkl_core -lmkl_sequential -lpthread -lm"
export USE_SCALAPACK=y
export SCALAPACK="-L/pathto/intel/composer_xe_2015.1.133/mkl/lib/intel64/ -lmkl_scalapack_ilp64 -lmkl_intel_ilp64 -lmkl_core -lmkl_sequential -lmkl_blacs_intelmpi_ilp64 -lpthread -lm"
make nwchem_config NWCHEM_MODULES="all python"
make
I get the following output error on the command line:
configure: error: f2c string convention is neither after args nor after string
On config.log there are several other errors that have to do with file conftest.c You can find the config.log file here [1]
I'm using intel compilers and intel MPI. Any ideas will be much appreciated
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