[DFTB-Plus-User] IS DFTB+ CUDA enabled or not?

[Bálint Aradi]

Dear Dr. S. Chopra,

On 09/12/2018 11:58 AM, siddheshwar chopra wrote:
> Dear Bálint, Is Windows version of DFTB+ 18.1 available? If no, then
> when can we expect that? Also, is the molecular dynamics code CUDA
> enabled or not? OR how much speed up in calculations can be expected
> in DFTB+ code for single multicore system (MD & SCC both)?

* We do not provide any Windows version for any DFTB+ releases, so do
not expect it. But, you can always compile it yourself, if wish so.

* DFTB+ is not CUDA aware yet, but we are working on that.

* The gain with threaded parallelisation depends on the system size, on
your architecture. I'd suggest, you test it yourself for the systems you
are interested in.

  Best regards,

  Bálint


-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b-aradi/


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