Re: vmd-l: GBIS in NAMD 2.10 CUDA with IMD

From: John Stone (
Date: Wed Feb 11 2015 - 10:03:39 CST

  This shouldn't have anything to do with VMD, so this is a topic best
suited for NAMD-L. If your problem is easily/reliably reproducible,
post the input files somewhere and make them available when you
report it on NAMD-L.

  John Stone

On Wed, Feb 11, 2015 at 10:18:11AM +0000, Tristan Croll wrote:
> Hi all,
> Apologies for cross-posting, but I'm not quite sure where this problem
> lies. When running an IMD simulation using NAMD 2.10-CUDA (GTX970M card,
> for what it's worth), I find that if I use too many CPU cores (5-6 out of
> 8 total available) the simulation will inevitably crash after a few
> hundred steps with no error message. If I reduce the number of cores to
> 2-3 it runs stably.
> Cheers,
> Tristan

NIH Center for Macromolecular Modeling and Bioinformatics
Beckman Institute for Advanced Science and Technology
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