| 11:06:23 AM PDT - Mon, Jul 29th 2013 |
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Stephanie,
I managed to reproduce and fix the problem on my Ubuntu 12.04 box.
The problem is that the the python scientific libraries use lapack libraries and this causes a conflict with the what NWChem uses
(because of the size the integer arguments used).
Here are what you need to do
1) env. variables' settings
export BLASOPT="-llapack -lblas"
export BLAS_LIB="$BLASOPT"
export LAPACK_LIB="$BLASOPT"
export BLAS_SIZE=4
export LAPACK_SIZE=4
export USE_64TO32=Y
2)
cd $NWCHEM_TOP/src
rm -f 64_to_32 32_to_64
make 64_to_32
rm -rf tools/build tools/install
make FC=gfortran
You might get a linking error at this point.
Please execute the next step
3)
cd lapack; make FC=gfortran
cd ..
cd blas; make FC=gfortran
cd ..
make FC=gfortran link
This is what I did.
Let me know if it works for you, too.
Cheers, Edo
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