Hi All,
just a head's up for those who upgrade their XC30 to CLE 5.2 and are still using DMAPP as ARMCI_NETWORK. You need to recompile NWChem under CLE 5.2 when upgrading from older versions, as you do most other programs with CLE 5.2. I started getting GNI_RC_INVALID_PARAM errors in the new version which Cray support said can be avoided by setting the environment variable for runtime UGNI_CDM_MDD_DEDICATED=2, and they said will get fixed in an update to CLE 5.2.
So here's what I'm currently using for building:
module swap PrgEnv-cray PrgEnv-intel
module load craype-hugepages8M
export NWCHEM_TOP=`pwd`
export NWCHEM_MODULES="all"
export NWCHEM_TARGET=LINUX64
export ARMCI_NETWORK=DMAPP
export MPI_LOC=${MPICH_DIR}
export LIBMPI=" "
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export LARGE_FILES=y
cd $NWCHEM_TOP/src
# Download Global Arrays 5.3 first...
tar x --directory=tools -f ~/ga-5-3.tgz
sed -i 's/GA_DIR = ga-5-2/GA_DIR = ga-5-3/' tools/GNUmakefile
make realclean
make nwchem_config
make _FC=ifort FC=ftn
and for running nwchem:
module swap PrgEnv-cray PrgEnv-intel
module load craype-hugepages8M
setenv HUGETLB_MORECORE yes
setenv HUGETLB_DEFAULT_PAGE_SIZE 8M
#For CLE 5.2
export UGNI_CDM_MDD_DEDICATED=2
For GA 5.3 you need to have a hugepages module loaded at compile time, previously just runtime would work.
Regards,
Daniel.
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