Compiling NWChem 6.0 on HECToR Phase 3
All built using PGI compiler.
Get Cray Gemini Interconnect version of Global Arrays Toolkit
Download the Gemini GA 4.3 source from:
or HECToR at:
/usr/local/packages/nwchem/6.0-phase3/libga-crayxt
Compiling
Unpack the source
tar -xzvf Nwchem-6.0.tar.gz
Include Gemini GA Directories
Copy:
- armci-gemini/
- global/
- tcgmsg-mpi/
from the Gemini GA directory to the src/tools directory in the NWChem 6.0 distribution.
Modify the NWChem Makefiles for Gemini
In the GNUmakefile files in: src/, src/tools/ change all references to
armci
to
armci-gemini
Set up your environment
Load the modules:
module swap PrgEnv-cray PrgEnv-pgi module add onesided/1.5.0 module add ntk/1.5.0
and use the following environment options.
export NWCHEM_TOP=/path/to/top/level/NWChem/directory export NWCHEM_MODULES="all" export USE_MPI=y export LIBMPI=" " export LARGE_FILES=y export ARMCI_NETWORK=LIBONESIDED export NWCHEM_TARGET=LINUX64 export TARGET=LINUX64 export USE_64TO32=y export HAS_BLAS=yes export USE_SCALAPACK=y export TARGET=LINUX64 export BLASOPT=" " export BLAS_OPT=" " export LIBONESIDED_DIR="" export LIBNUMATOOLKIT_DIR="" alias gmake="make FC=ftn _FC=pgf90 CC=cc COPT='-O0 -g'" # qa options export NWCHEM_EXECUTABLE=$NWCHEM_TOP/bin/$NWCHEM_TARGET/nwchem export MPIRUN_PATH=aprun export MPIRUN_NPOPT="-n"
Module list for centrally installed executable:
Currently Loaded Modulefiles: 1) modules/3.2.6.6 2) nodestat/2.2-1.0400.29866.4.3.gem 3) sdb/1.0-1.0400.30000.6.18.gem 4) MySQL/5.0.64-1.0000.4667.20.1 5) lustre-cray_gem_s/1.8.4_2.6.32.45_0.3.2_1.0400.6221.1.1-1.0400.30252.1.29 6) udreg/2.3.1-1.0400.3911.5.6.gem 7) ugni/2.3-1.0400.3912.4.29.gem 8) gni-headers/2.1-1.0400.3906.5.1.gem 9) dmapp/3.2.1-1.0400.3965.10.12.gem 10) xpmem/0.1-2.0400.29883.4.6.gem 11) hss-llm/6.0.0 12) Base-opts/1.0.2-1.0400.29823.8.1.gem 13) xtpe-network-gemini 14) PrgEnv-pgi/4.0.30 15) xt-mpich2/5.4.2 16) atp/1.3.0 17) xt-asyncpe/5.06 18) pmi/3.0.0-1.0000.8661.28.2807.gem 19) xt-libsci/11.0.04 20) xt-totalview/8.9.2 21) totalview-support/1.1.2 22) pgi/11.10.0 23) pbs/10.2.2.113537 24) packages-phase3 25) budgets/1.0 26) xtpe-interlagos 27) ntk/1.5.0 28) onesided/1.5.0
Build NWChem
Ensure BLAS and LAPACK will work:
gmake 64_to_32
Build the program:
gmake realclean gmake