[CP2K:3201] speeding up QM/MM
teodor... at gmail.com
Fri Apr 15 21:17:47 CEST 2011
you can send the patch to me. I will have a look at them and (if OK) add them to the cvs.
On Apr 15, 2011, at 7:26 PM, Noam Bernstein wrote:
> Hi all - I have a bunch of patches to cp2k that improve the overall speed and
> parallelism of QM/MM calculations, especially in the relatively large
> QM region regime.
> Is this of interest to the developers? If so, how should I go about
> them? I have a patch file and some associated documentation.
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