From: John Stone (johns_at_ks.uiuc.edu)
Date: Thu Feb 16 2012 - 11:52:15 CST

Salvatore,
  I'm working on a new VMD parallel analysis tutorial, and it will
give examples of how to use these commands to do trajectory analysis
efficiently on MPI-based clusters. In the mean time I can help you out
with some example scripts etc if you like.

Cheers,
  John Stone
  vmd_at_ks.uiuc.edu

On Thu, Feb 16, 2012 at 05:49:55PM +0000, Salvatore Mario Cosseddu wrote:
> Many thanks for the prompt reply,
>
> I'll try to look for the best way. Just the last thing. I've not been able
> to find the documentation of the command "parallel".
> parallel allgather and allreduce look intuitive enough, but, if it is
> available, I always prefer to refer to a manual.
>
> Regards
> Salvatore
>
> On 16/02/12 17:40, John Stone wrote:
>
> 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
>
> --
> 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

-- 
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