NAMD Tutorial Problem

From: Jane Ren (
Date: Thu Jan 06 2011 - 13:19:50 CST


I am testing NAMD with this set of tutorial files from the NAMD website

The version I'm using is "NAMD 2.7b3 for Linux-x86_64-MPI-Abe-CUDA" on the NCSA Teragrid Abe/Lincoln cluster.

I get an error at the end

Info: Finished startup at 4.58708 s, 103.391 MB of memory in use
TCL: Running for 50000 steps
ERROR: Constraint failure in RATTLE algorithm for atom 1157!
ERROR: Constraint failure; simulation has become unstable.
ERROR: Exiting prematurely; see error messages above."

Any ideas?


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