VMD-L Mailing List

From: Jim Pfaendtner (jpfaendt_at_hec.utah.edu)
Date: Fri May 01 2009 - 01:03:07 CDT

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