VMD-L Mailing List

From: John Stone (johns_at_ks.uiuc.edu)
Date: Tue Feb 28 2012 - 14:20:14 CST

Hi Ana,
  What version of VMD are you using?

Cheers,
  John Stone
  vmd_at_ks.uiuc.edu

On Fri, Feb 24, 2012 at 04:16:59PM +0100, Ana Celia Vila Verde wrote:
> Hi everyone,
>
> I've experienced continuous increase of memory usage when I use pbc
> wrap; e.g., if I run the following script where I keep wrapping a
> trajectory around different atoms:
>
> mol new testpsf.psf type psf
> mol addfile testdcd.dcd type dcd waitfor -1
> for {set ind1 0} {$ind1 < 1000} {incr ind1 1} {
> pbc wrap -molid top -centersel "index $ind1" -center com -all
> -compound residue
> }
> (This is the entirety of the script, so the increased use of memory must
> come from pbc wrap.)
>
> I've read the manual and looked through the mailing list and found no
> indication that I'm doing anything wrong. Can anyone help? I would
> like solve this because I sometimes need to wrap a trajectory around
> many different atoms and my scripts eventually crash due to lack of memory.
>
> Thanks,
>
> Ana 

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