Compile Nwchem 6.5 with Intel MPI


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I am trying to compile Nwchem 6.5 with Intel MPI; i am using the following environment variables:

export MPI_LOC=/opt/intel/impi/5.0.1.035
export MPI_INCLUDE="-I/opt/intel/impi/5.0.1.035/intel64/include"
export MPI_LIB="-L/opt/intel/impi/5.0.1.035/intel64/lib/release -L/opt/intel/impi/5.0.1.035/intel64/lib"
export LIBMPI="-lmpifort -lmpi -lmpigi -ldl -lrt -lpthread"


I am getting some undefined references:

/home/extremis/nwchem-6.5/src/tools/install/lib/libga.a(fapi.o): In function `ga_mpi_comm_':
../ga-5-3/global/src/fapi.c:(.text+0x1fb8): undefined reference to `MPI_Comm_c2f'
/home/extremis/nwchem-6.5/src/tools/install/lib/libga.a(fapi.o): In function `ga_mpi_comm_pgroup_':
../ga-5-3/global/src/fapi.c:(.text+0x1fe0): undefined reference to `MPI_Comm_c2f'
/home/extremis/nwchem-6.5/src/tools/install/lib/libga.a(fapi.o): In function `ga_mpi_comm_pgroup_default_':
../ga-5-3/global/src/fapi.c:(.text+0x5a7f): undefined reference to `MPI_Comm_c2f'
/home/extremis/nwchem-6.5/src/tools/install/lib/libga.a(lt4-collect.o): In function `armci_tcgmsg_igop':
../ga-5-3/tcgmsg/tcgmsg-mpi/collect.c:(.text+0x3be): undefined reference to `ompi_mpi_long'

...

../../ga-5-3/armci/src/common/groups.c:(.text+0x1aac): undefined reference to `ompi_mpi_comm_null'


What could be wrong?

The code compiles and runs fine with OpenMPI.



Thanks in advance,

Andreas

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Andreas
Your output shows some leftovers from the OpenMPi compilation.
I would do the following:
1) change the MPI_LIB definition to (i.e. delete the first -L)
MPI_LIB="/opt/intel/impi/5.0.1.035/intel64/lib/release -L/opt/intel/impi/5.0.1.035/intel64/lib"
2) cd $NWCHEM_TOP/src/tools
3) rm -rf build
4) make FC=ifort
5) cd ..
6) make FC=ifort link

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Thanks, that works! I didn't notice any improvement over OpenMPI though.


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