Tuning NAMD CUDA?

From: Ronald Salesky (rsalesky_at_unm.edu)
Date: Fri Nov 06 2009 - 18:07:14 CST

Hi fellow NAMD users,

I have a simulation which runs just fine on the "single
processor" build of NAMD, but consistently ends
prematurely using the NAMD CUDA acceleration binaries for
Linux64. The error under NAMD CUDA says:

ERROR: Constraint failure in RATTLE algorithm for atom
449!
ERROR: Constraint failure; simulation has become unstable.

Is there a trick here to "tune" my config file for running
under CUDA? As mentioned, the same config file runs just
fine w/o CUDA acceleration. Hardware specifics below.

Thank you,

Ron

Hardware: Intel Quadcore Xeon 5502 processors, Tesla C1060
GPU
Software: Fedora 11 x86_64
Both NAMD_CVS_Linux-x86_64 and NAMD_CVS_Linux-x86_64-CUDA
were downloaded from the nightly builds on 10/23/09

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