Compiling on Cray XE6/XE7

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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.

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Posts 1631
It's not possible nor recommended to build NWChem on Cray XE without MPI.
Please use MPI, set ARMCI_NETWORK=GEMINI

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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.

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Threads 10
Posts 1631
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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