VMD-L Mailing List

From: John Stone (johns_at_ks.uiuc.edu)
Date: Thu Feb 16 2012 - 11:40:11 CST

Hi,
  It isn't currently possible to create parallel sub-interpreters due to
the need to incorporate the Tcl threads package, and the subsequent need
to make the VMD Tcl interfaces thread-safe for simultaneous access by
multiple interpreters.

That said, it IS possible to compile VMD with MPI, and have VMD scripts
run in parallel among multiple VMD instances using the VMD "parallel"
commands. If using the MPI-related VMD features isn't convenient, then
another option would be to launch independent VMD instances using "exec",
and have them run in the background, collecting your results upon
completion.

Cheers,
  John Stone
  vmd_at_ks.uiuc.edu

On Thu, Feb 16, 2012 at 05:23:15PM +0000, Salvatore Mario Cosseddu wrote:
> Dear all,
>
> using the command source I run the command in the script within the actual
> tcl instance (Is it the right terminology?), freezing everything until the
> calculation is finished.
>
> I'd like to create children instances, similar to what happens when
> running a bash script or a tcl script from bash.
> The problem would be easily solved in tcl (calling a new tclsh session)
> but I don't know how to do it in VMD.
> This would be very useful to use all my cores with my scripts.
>
> May you suggest any solution?
>
> Regards
> Salvatore
>
> --
> Salvatore Cosseddu
> PhD student
>
> Centre for Scientific Computing and School of Engineering
> University of Warwick
> Coventry CV4 7AL
> United Kingdom
>
> email: S.M.Cosseddu_at_warwick.ac.uk 

-- 
NIH Resource 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
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