VMD-L Mailing List

From: Θωμας Ευαγγελιδης (te8624_at_mbg.duth.gr)
Date: Tue Sep 11 2007 - 06:19:53 CDT

Leo,
I used "mybigdcd.tcl" in my code and everything worked fine. Now I confront
another difficulty. The code that I described in my previous message was a part
of a bigger program. That program uses bigdcd twice and while the first proc is
executed correctly, the second proc fails to terminate. The program structure
looks like this:

play mybigdcd.tcl

proc A { frm } {
.........
}

mol load psf mytrajectory.psf

bigdcd A mytrajectory.dcd

bigdcd_wait_till_done

mol delete all

proc B { frm } {
...........
}

mol load psf mytrajectory.psf

bigdcd A mytrajectory.dcd

bigdcd_wait_till_done

During the execution of proc B VMD seems unable to read data from mytrajectory
(i.e. when I try to write a whole frame in pdb format inside proc B, it says
"illegal frames requested" and the pdb contains no atoms).
Again, if I run those procs separately everything works fine.
Any idea about what's going wrong?

Thomas

> On Mon, Sep 10, 2007 at 10:57:11PM +0300, Θωμας Ευαγγελιδης wrote:
> > I am using bigdcd in my code to exec a computational demanding proc
> > for every frame of my trajectory. After that proc there is a piece of
> > code, which is executed in the global namespace, and analyzes the
> > results of that proc. My problem is that VMD seems to execute that
> > piece of code before it finishes with the preceding proc.
>
> Please take a look at this post:
> http://www.ks.uiuc.edu/Research/vmd/mailing_list/vmd-l/7728.html
>
> Cheers,
> Leo
>
> --
> Leonardo Trabuco, Ph.D. student
> Theoretical and Computational Biophysics Group
> University of Illinois at Urbana-Champaign
>