From: John Stone (johns_at_ks.uiuc.edu)
Date: Thu Mar 04 2010 - 08:11:53 CST

Hi,
  Only the electrostatics, molecular orbital rendering, and implicit ligand
sampling features are accelerated by CUDA in VMD 1.8.7, so those are the
only VMD tests that are meaningful for measuring CUDA performance.

Try using the commands "volmap coulombmsm", "volmap ils" or the "Orbital"
representation, all of these will use CUDA automatically.

Please see this page for more information:
  http://www.ks.uiuc.edu/Research/vmd/vmd-1.8.7/cuda.html

Let me know if you have questions.

Cheers,
  John

  

On Thu, Mar 04, 2010 at 09:18:14AM +0200, Filippo Federici wrote:
> Good morning,
>
> we have installed a CUDA workstation and we are done
> testing it, but we have some issues with VMD.
> I downloaded the binary (LINUX64 CUDA) and apparently
> it starts but i see no GPU improvements.
> On startup the output tells:
>
> Info) -------------------------------------------------------------
> Info) Multithreading available, 8 CPUs detected.
> Info) Free system memory: 5269MB (66%)
> Info) Detected 3 available CUDA accelerators:
> Info) [0] Tesla C1060 30 SM_1.3 @ 1.30 GHz, 4095MB RAM, OIO,
> ZCP
> Info) [1] Quadro NVS 295 1 SM_1.1 @ 1.30 GHz, 255MB RAM, KTO
> Info) [2] Tesla C1060 30 SM_1.3 @ 1.30 GHz, 4095MB RAM, OIO,
> ZCP
> Info) Creating CUDA device pool and initializing hardware...
> CUDA error: no CUDA-capable device is available, line 62
> Warning) Detected X11 'Composite' extension: if incorrect display occurs
> Warning) try disabling this optional X server feature.
> Info) OpenGL renderer: Quadro NVS 295/PCI/SSE2
> Info) Features: STENCIL MSAA(4) MDE CVA MTX NPOT PP PS GLSL(OVF)
> Info) Full GLSL rendering mode is available.
> Info) Textures: 2-D (8192x8192), 3-D (2048x2048x2048), Multitexture
> (4)
> vmd > Info) VMD for LINUXAMD64, version 1.8.7 (August 1, 2009)
> ---------------------------------------------------------------------
> as you can see we have 2 Tesla GPUs and a Quadro NVS 295 for rendering.
> The quadro is set to 'prohibited', but I tried to leave it on too with
> no luck.
> The driver is 190.53, the CUDA SDK samples run correctly, and I can run
> some piece of code I wrote with no problem.
> Any suggestion?!
>
> thanks in advance
>
> Filippo
>
>

-- 
NIH Resource for Macromolecular Modeling and Bioinformatics
Beckman Institute for Advanced Science and Technology
University of Illinois, 405 N. Mathews Ave, Urbana, IL 61801
Email: johns_at_ks.uiuc.edu                 Phone: 217-244-3349
  WWW: http://www.ks.uiuc.edu/~johns/      Fax: 217-244-6078