From: John Stone (
Date: Tue Nov 22 2016 - 16:01:27 CST

  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.

  John Stone

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.

NIH Center for Macromolecular Modeling and Bioinformatics
Beckman Institute for Advanced Science and Technology
University of Illinois, 405 N. Mathews Ave, Urbana, IL 61801           Phone: 217-244-3349