Simulations with large number of constraints crash at startup phase 1 on Indiana's Bigred

From: Philip Blood (philb_at_hec.utah.edu)
Date: Thu Jan 25 2007 - 13:42:20 CST

Hi,

On Bigred (PowerPC 970MP), using the default executable loaded in
softenv with the key @namd-ibm-64, I am able to run simulations with no
constraints, or a modest number of constraints (~8000), but when I try
to run with a large number of constraints (more than 200,000) it exits
at startup phase 1. There is no error message from NAMD and the
Loadleveler output only says:
Killed by signal 15. There is a known issue on Bigred where jobs die
with this message:
http://rc.uits.iu.edu/rats/research/bigred/problems.shtml, but in my
case I only see the problem when I am using a large number of
constraints. This is always reproducible: if I turn off constraints it
runs fine, if I try to run with a lot of constraints it crashes. The
NAMD output and my configuration file can be found here:

http://www.cbms.utah.edu/~philb/public/e.namd

http://www.cbms.utah.edu/~philb/public/nbar-_dops.10x2.3.e4.dat

Has anyone else had any issues running on Bigred (I don't suppose too
many people have tried yet)? Does anyone else have any insight?

Thanks,
Phil

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