VMD-L Mailing List

From: Irene Newhouse (einew_at_hotmail.com)
Date: Sun Mar 14 2010 - 16:51:20 CDT

Thanks! You're right - it has only 1 CUDA.... Sigh.

 

Irene
 
> Subject: Re: vmd-l: running ILS under Windows 7
> From: akohlmey_at_gmail.com
> To: einew_at_hotmail.com
> CC: vmd-l_at_ks.uiuc.edu
> Date: Sun, 14 Mar 2010 15:11:16 -0400
>
> On Sat, 2010-03-13 at 18:32 -1000, Irene Newhouse wrote:
>
> irene,
>
> > The only machine with a CUDA to which I have access is my husband's
> > nearly brand new laptop, which runs Windows 7 & he's willing to let me
>
> hmmm... unless your husband is a 3d graphics crazy gamer,
> the nvidia chip will technically support CUDA, but whether
> you see a significant speed increase is questionable. most
> laptops have only very moderate GPU power (no surprise when
> you consider the power consumption of high-end gear).
>
> when you fire up VMD, you should see something like the
> lines below, that will tell you want to expect.
>
> Info) Detected 2 available CUDA accelerators:
> Info) [0] Quadro FX 5800 30 SM_1.3 @ 1.30 GHz, 4095MB RAM, KTO,
> OIO, ZCP
> Info) [1] Tesla C1060 30 SM_1.3 @ 1.30 GHz, 4095MB RAM, OIO,
> ZCP
>
> this machine has two high-end GPUs, each with 30 multiprocessors of
> v1.3 capability (i.e. a G200 or 1.3 capability type hardware) running
> at 1.3 GHz. in zeroeth order approximation, you can assume that the
> CUDA acceleration will go linear with the number of multi-processors
> and clock rate. so if your GPU has only one multi-processor and runs
> at half the clock rate, it is probably not worth it.
>
> > tie it up for several days. Only now I can't get the ILS tcl file to
> > run - all the selections are undefined, says VMD. I think it's because
> > of those [expletive deleted] Windows paths that contain drive letters
> > & folder names with spaces. Is there a way I can get VMD to process
> > Windows folder names?
>
> in principle there is. one has to do careful quoting of plain
> strings containing spaces with {}. if you get errors about selections
> being undefined, then it is likely that loading the molecules doesn't
> work. so i would check where those filenames are defined and convert
> the filenames to quoted ones.
>
> let us know if that does the trick, so that the corresponding
> VMD plugin can be improved.
>
> thanks,
> axel.
>
>
> > Thanks!
> > Irene Newhouse
> >
> >
> > ______________________________________________________________________
> >
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>
> --
> Dr. Axel Kohlmeyer akohlmey_at_gmail.com
> http://sites.google.com/site/akohlmey/
>
> Institute for Computational Molecular Science
> Temple University, Philadelphia PA, USA.
>
                                               
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