error during compilation Nwchem-dev.revision25716-src.2014-06-09


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Forum Vet
Marcel
Thank your for reporting this problem.
There seems to be a conflict between header files caused by the presence in opempi 1.8 of the file shmem.h,
since ARMCI has a header file with the same name.
The quickest way to avoid this problem is to modify the value of the MPI_INCLUDE variable so that
the ARMCI directory is mentioned before the OpenMPI one.
Here are the settings I am suggesting you.

export LARGE_FILES=TRUE
export NWCHEM_TOP=/opt/Nwchem-dev.revision25716-src.2014-06-09
export NWCHEM_TARGET=LINUX64
export ARMCI_NETWORK=SOCKETS
export NWCHEM_MODULES="all"
export MPI_LOC=/opt/openmpi-1.8.1
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export MPI_LIB=$MPI_LOC/lib
export MPI_INCLUDE="$NWCHEM_TOP/src/tools/ga-5-2/armci/src/include -I$MPI_LOC/include"
export LIBMPI="-lmpi_f90 -lmpi_f77 -lmpi -ldl -Wl,--export-dynamic -lnsl -lutil"

Please let me know if this solves your problem.
Cheers, Edo