VMD-L Mailing List

From: John Stone (johns_at_ks.uiuc.edu)
Date: Fri May 01 2009 - 01:20:53 CDT

Hi,
  Yes, it is possible to build VMD with static linkage, but it
will be somewhat tricky. For your application in particular, you'll
first have to have a statically linkable version Tcl compiled and
ready for use. Once you've got Tcl compiled, then you'll need to
build the VMD plugins for static-linkage only. You can probably hack
the 64-bit linux compile target and simply disable the shared object
plugin builds. Once you get the plugins compiled as a static library,
building VMD itself with only static linkage will just be a matter of
tweaking a few options with the 'configure' script, disabling all of
the optional features that you don't need. I'd start with one of the
"linux.text" configurations in vmd/Makefile, and then tweak from there.
I don't currently have convenient access to an XT for compiling VMD,
otherwise I'd offer to help do the build for you. Let us know if you
have questions. If anyone else has compiled other non-trivial packages
for the Cray XT, feel free to chime in...

Cheers,
  John Stone
  vmd_at_ks.uiuc.edu

On Fri, May 01, 2009 at 08:03:07AM +0200, Jim Pfaendtner wrote:
> Dear VMD-l,
>
> For a variety of reasons, I need to run VMD on a Cray XT machine with
> CNL from the compute nodes. That is, I have to call VMD using the
> aprun command within my job submission script. The main reason is the
> enormous amount of post-processing I want to do on some very large
> systems is not suitable for the login nodes which do not have a large
> amount of memory and a 15 minute limit for user-run executables.
>
> This currently does not work when I attempt it with the vmd_LINUXAMD64
> executable (this executable works fine on the front end). At a bare
> minimum the executables for CNL have to be statically linked and the
> VMD binaries I downloaded seem to be dynamically linked. I have no
> idea what else might be required.
>
> 1) Is it possible to build a VMD binary that will run using aprun on
> CNL?
>
> 2) If so, could someone point me in the right direction to get started?
>
> Thank you,
>
> Jim 

-- 
NIH Resource for Macromolecular Modeling and Bioinformatics
Beckman Institute for Advanced Science and Technology
University of Illinois, 405 N. Mathews Ave, Urbana, IL 61801
Email: johns_at_ks.uiuc.edu                 Phone: 217-244-3349
  WWW: http://www.ks.uiuc.edu/~johns/      Fax: 217-244-6078