Compiling on Cray XE6/XE7


Clicked A Few Times
I am attempting to compile NWChem 6.3 without MPI using the following environment variables:

export NWCHEM_TARGET="LINUX64"
export NWCHEM_MODULES="all"
export LARGE_FILES="TRUE"
export USE_NOFSCHECK="TRUE"
export ARMCI_NETWORK="SOCKETS"
export USE_64TO32="y"
export ONESIDED_USE_UDREG=1
export ONESIDED_UDREG_ENTRIES=2048
export USE_MPI="n"
export USE_MPIF="n"
export USE_MPIF4="n"
export USE_SCALAPACK="y"

The end of the make.log file is:

checking for Fortran 77 libraries of ftn... -lhugetlbfs -L/opt/cray/udreg/2.3.2-1.0402.7546.1.5.gem/lib64 -L/opt/cray/ugni/5.0-1.0402.7551.1.10.gem/lib64 -L/opt/cray/pmi/5.0.1-1.0000.9799.94.9.gem/lib64 -L/opt/cray/dmapp/4.0.1-1.0402.77
84.4.1.gem/lib64 -L/opt/cray/xpmem/0.1-2.0402.45248.1.5.gem/lib64 -L/opt/cray/rca/1.0.0-2.0402.47290.7.1.gem/lib64 -lrca -L/opt/cray/atp/1.7.1/lib/ -lAtpSigHCommData -lAtpSigHandler -L/opt/cray/cce/8.2.2/craylibs/x86-64 -L/opt/gcc/4.4.4/
snos/lib64 -L/opt/cray/mpt/6.2.0/gni/mpich2-cray/81/lib -L/opt/cray/libsci/12.1.3/cray/81/interlagos/lib -lscicpp_cray -lsci_cray_mp -lmpichf90_cray -lmpich_cray -lmpl -lxpmem -ldmapp -lpmi -lugni -lalpslli -lalpsutil -ludreg -L/opt/cray
/xe-sysroot/4.2.34/usr/lib64 -L/opt/cray/xe-sysroot/4.2.34/lib64 -L/opt/cray/xe-sysroot/4.2.34/usr/lib/alps -L/usr/lib/alps -L/opt/gcc/4.4.4/snos/lib/gcc/x86_64-suse-linux/4.4.4 -L/opt/cray/cce/8.2.2/cray-binutils/x86_64-unknown-linux-gn
u/lib -L//usr/lib64 -lpgas-dmapp -lu -ldl -lfi -lstdc++ /opt/cray/cce/8.2.2/craylibs/x86-64/libmodules.a /opt/cray/cce/8.2.2/craylibs/x86-64/libomp.a /opt/cray/cce/8.2.2/craylibs/x86-64/libopenacc.a -lf -lmodules -lcraymath -lgfortran -l
quadmath -lcraymp -lcsup -lrt -ltcmalloc_minimal -lpthread -lm
configure: WARNING: FLIBS does not work
checking for ftn flag to add single underscore to external names... none
checking for dummy main to link with Fortran 77 libraries... unknown
configure: error: in `/mnt/a/u/sciteam/mhermes/NWCHEM_nompi/nwchem-6.3.revision2-src.2013-10-17/src/tools/build':
configure: error: linking to Fortran libraries from C fails
See `config.log' for more details
make[1]: *** [build/config.status] Error 1
make: *** [libraries] Error 1

I don't see anything informative in tools/build/config.log; it just ends with "configure: exit 1".

Does anyone know what my problem is? Apologies if it's trivial.

Forum Vet
It's not possible nor recommended to build NWChem on Cray XE without MPI.
Please use MPI, set ARMCI_NETWORK=GEMINI

Clicked A Few Times
Is it possible to system-call NWChem complied with MPI from another MPI-using program? When I have done this in the past I needed to disable MPI in NWChem.

Forum Vet
You might want to discuss your problem with experts on the Cray system software since I don't know of any other way other than MPI to launch NWChem processes from the login nodes to the Cray XE compute nodes


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