| 12:11:17 PM PST - Wed, Feb 8th 2017 |
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Thank you for the assistance.
I had started out by using the Centos 7.1 instructions that you mention, but couldn't get a clean compile, which is why I started added the MPI and other environment variables. However, your comments made me move back towards a more minimalist config, and the following seems to work, resulting in an OpenMPI aware binary:
Start with a clean source tree by untarring from the original file.
Patch as appropriate.
export NWCHEM_TARGET=LINUX64
export NWCHEM_MODULES=all
export NWCHEM_TOP=/mnt/research/deej/src/nwchem/6.6/nwchem-6.6
export USE_64TO32=y
export USE_NOFSCHECK=TRUE
export USE_NOIO=TRUE
export ARMCI_NETWORK=MPI_TS
export LARGE_FILES=TRUE
export USE_PYTHONCONFIG=y
export PYTHONHOME=/usr
export PYTHONVERSION=2.7
export BLAS_SIZE=4
export BLASOPT="-L/usr/lib64/atlas -llapack -lf77blas -latlas"
export HAS_BLAS=y
export SCALAPACK_SIZE=4
export SCALAPACK="-L/usr/lib64/openmpi/lib -lscalapack -lmpiblacs"
export SCALAPACK_LIBS="-L/usr/lib64/openmpi/lib -lscalapack -lmpiblacs"
export USE_MPI=y
make nwchem_config NWCHEM_MODULES="all python"
make 64_to_32
make >& make.log
Thanks again!
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