Hi,
Has anyone successfully compiled NWChem 6.6 with the latest Intel compilers (Parallel Studio 2016) on Linux? For me it makes an executable which runs fine in serial but hangs with no error when run with 2 or more processes. I had no problems compiling 6.6 with Intel 2015 so I suspect it is a compiler problem but just wondering if others see the same.
For info here is my build script with paths set for Intel 2016 update 2:
export NWCHEM_TOP=/home/twk/dev/nwchem-6.6-ifort16-64to32
export NWCHEM_TARGET=LINUX64
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export LIBMPI="-Xlinker --enable-new-dtags -Xlinker -rpath -Xlinker /opt/intel/compilers_and_libraries_2016.2.181/linux/mpi/intel64/lib/release_mt -Xlinker -rpath -Xlinker /opt/intel/compilers_and_libraries_2016.2.181/linux/mpi/intel64/lib -Xlinker -rpath -Xlinker /opt/intel/mpi-rt/5.1/intel64/lib/release_mt -Xlinker -rpath -Xlinker /opt/intel/mpi-rt/5.1/intel64/lib -lmpifort -lmpi -lmpigi -ldl -lrt -lpthread"
export MPI_LIB=/opt/intel/compilers_and_libraries_2016.2.181/linux/mpi/intel64/lib
export MPI_INCLUDE=/opt/intel/compilers_and_libraries_2016.2.181/linux/mpi/intel64/include
export MKLDIR=/opt/intel/compilers_and_libraries_2016.2.181/linux/mkl/lib/intel64
# lp for 32-bit libraries. Leaving out scalapack for now
export BLASOPT="-L${MKLDIR} -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lpthread -lm"
export USE_64TO32=y
export HAS_BLAS=yes
export USE_OPENMP=y
cd $NWCHEM_TOP/src
make FC=ifort nwchem_config NWCHEM_MODULES=all
make 64_to_32 &> make.64_to_32.log
make FC=ifort &> make.log
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