| 12:36:01 PM PST - Fri, Jan 18th 2013 |
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Hi Edo,
I want to link the NWChem libraries into another executable, which is 32-bit. And before you ask, yes, I am also trying to port this in the opposite direction to 64-bit but this is also complicated
Therefore, I thought I'd try to build NWChem using 32-bit integers, thinking it should be compatible with this as you give the USE_I4FLAGS option... but this is not as simple as hoped.
For the record, the recipe for v6.1.1 that works for me for the i8 on the Cray XE6:
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- !/bin/bash
- Standard options
export NWCHEM_TOP=${PWD}
export NWCHEM_TARGET=LINUX64
export NWCHEM_MODULES=all
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export USE_SCALAPACK=y
export USE_64TO32=y
export LIBMPI="."
- These need a value else the GA build ignores them
export SCALAPACK_LIB="."
export SCALAPACK_SIZE=4
export LAPACK_LIB="."
export LAPACK_SIZE=4
export BLAS_LIB="."
export BLAS_SIZE=4
- Network
export ARMCI_NETWORK=GEMINI
export ONESIDEDED_USE_UDREG=1
export FC=ftn
export CC=cc
module load PrgEnv-pgi
module load onesided
cd src
gmake nwchem_config
gmake 64_to_32
gmake
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I welcome any suggestions for what I could do to get further towards a working 32-bit build.
All the best,
Andy
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