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 Ben -- Dr Benjamin A Hall Centre for Computational Science, Department of Chemistry, UCL [email protected]
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