VMD-L Mailing List
From: John Stone (johns_at_ks.uiuc.edu)
Date: Tue Nov 22 2016 - 16:01:27 CST
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Hi,
What can you tell me about the size of the basis set or the highest
shell type it incorporates? It is possible that some aspect of your
conversion is overwhelming a size limit in the GPU code that might be
a very uncommon case for the other codes we've tested with. I would be
happy to get a copy of the input files you're testing with so I can look
at it in more detail.
Cheers,
John Stone
vmd_at_ks.uiuc.edu
On Tue, Nov 22, 2016 at 09:03:38PM +0000, Matt Watkins wrote:
> Dear all,
> I'm interested in using [1]VMDs orbital representation for rapid
> visualisation of molecular orbitals. I've added the ability to output
> MOLDEN format to CP2K, and can successfully read in the orbitals (as
> compared to cube files). But it seems that the operations putting the
> gaussians on the grid are occurring on the CPU rather than GPU (just
> looking at CPU usage) and the performance is not great.
> Are there any settings to activate GPU / speed up the orbital rendering
> (beyond increasing the grid size) - I've only tried through the GUI
> interface currently.
> I've tried VMD 1.92 and 1.93 on Windows 7. It seems to be picking up the
> QUADRO card in the blurb on startup and claims full rendering modes
> available.
> Thanks for the great program,
> Matt
>
> References
>
> Visible links
> 1. http://www.ks.uiuc.edu/Publications/Papers/paper.cgi?tbcode=STON2009
-- NIH Center for Macromolecular Modeling and Bioinformatics Beckman Institute for Advanced Science and Technology University of Illinois, 405 N. Mathews Ave, Urbana, IL 61801 http://www.ks.uiuc.edu/~johns/ Phone: 217-244-3349 http://www.ks.uiuc.edu/Research/vmd/
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