[gmx-users] Re: Gromacs on GPU

Benjamin Hall benjamin.a.hall at ucl.ac.uk
Sun Jan 29 12:06:48 CET 2012

Justin A. Lemkul wrote:
> Ours is gcc-4.4.6 on a local machine using Cuda 3.2.  On our university's GPU 
> cluster, the installation was done with gcc-4.3.4 and Cuda 3.1.  I have not 
> tested Cuda 4.0, though it has recently become available to us so it might be 
> worth a shot to see if this is another issue.

I've just noticed that issue 757 (initial temperature set to 0 for mdrun-gpu) has also arisen in my simulations. Do you know if the source of this error, and if there is a workaround for it?

Have you been able to run production simulations using mdrun-gpu?

Thanks and best wishes


Dr Benjamin A Hall
Centre for Computational Science, Department of Chemistry, UCL
benjamin.a.hall at ucl.ac.uk

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