Problem with Compilation on Intel Xeon 5670, GNU/Linux CentOS 5 x86 64
Just Got Here
9:42:45 AM PDT - Thu, Jun 26th 2014
Dear community,

I'm trying to install nwchem 6.3 on this cluster (just in my directory)

Intel Xeon 5670, GNU/Linux CentOS 5 x86_64, Mellanox QDR Infiniband

I used:
export NWCHEM_TOP="/home/kalugina/PROGS/nwchem-6.3"
export NWCHEM_TARGET="LINUX64"
export NWCHEM_MODULES="all"
export LARGE_FILES="TRUE"
export USE_NOFSCHECK="TRUE"
export MRCC_THEORY="TRUE"
export USE_MPI="y"
export USE_MPIF="y"
export USE_MPIF4="y"
export MPI_LOC="/share/mpi/openmpi-1.4.3-icc/bin/"
export MPI_LIB="/share/mpi/openmpi-1.4.3-icc/lib/"
export MPI_INCLUDE="/share/mpi/openmpi-1.4.3-icc/include/"
export LIBMPI=" -L/share/opt/intel/compilerpro-12.0.0.084/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lpthread"
export ARMCI_NETWORK="MELLANOX"
export MSG_COMMS="VAPI"
export FC="ifort"
export F77="ifort"

cd $NWCHEM_TOP/src
make clean
make nwchem_config
make FC=ifort



But there is a following error:
/home/kalugina/PROGS/nwchem-6.3/src/tools/install/lib/libarmci.a(openib.o): In function `armci_init_connections':
openib.c:(.text+0xac2b): undefined reference to `ompi_mpi_char'
openib.c:(.text+0xac45): undefined reference to `MPI_Alltoall'
make: *** [link] Error 1



It seems that MELLANOX is not recognised. I retried to do :
export ARMCI_NETWORK=MELLANOX
cd $NWCHEM_TOP/src/tools
rm -rf build install
make FC=ifort
cd ..
make link


But the error is the same.


The files config.log from build, build/armci and build/comex derictories are uploaded here:
http://www.filedropper.com/cofiglog


I would be very appreciated for any help.

Yulia

Forum Vet
11:59:33 AM PDT - Tue, Jul 8th 2014
Yulia
Your LIBMPI settings are incorrect (and it should be used for BLASOPT, instead).
These are the settings you should use for these two env. variables

LIBMPI="-lmpi_f90 -lmpi_f77 -lmpi -ldl -Wl,--export-dynamic -lnsl -lutil"
BLASOPT="-L/share/opt/intel/compilerpro-12.0.0.084/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lpthread"


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