Trouble compiling NWChem with CUDA enabled


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Forum Vet
6:00:14 PM PDT - Thu, May 1st 2014
John
I have just uploaded a patch that should allow to use the Cuda part of NWChem (TCE/CCSD(T))

http://nwchemgit.github.io/images/Cuda.patch.gz

To patch your NWChem 6.3 source, you may use the following steps

1) cd $NWCHEM_TOP/src
2) wget http://nwchemgit.github.io/images/Cuda.patch.gz
3) gzip -d Cuda.patch
4) patch -p0 < Cuda.patch
5) recompile the directories util and tce/ccsd_t
6) relink