| 4:53:22 PM PST - Wed, Jan 16th 2013 |
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Patch
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Dear Mikiya,
We had several reports similar to yours showing memory problems in the DFT Hessian module for medium/large molecules.
The patch at the URL below addresses this problem.
http://nwchemgit.github.io/images/Hess_nomirr.patch.gz
Here is the recipe for applying this patch
1) cd $NWCHEM_TOP/src
2) cd hessian/analytic
3) wget http://nwchemgit.github.io/images/Hess_nomirr.patch.gz
4) gzip -d Hess_nomirr.patch.gz
5) patch -p0 < Hess_nomirr.patch
Then re-compile and re-link.
Please let me know if this addresses your issue.
Cheers, Edo
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