VMD-L Mailing List

From: Jeremiah Babcock (zhc605_at_my.utsa.edu)
Date: Thu Jan 15 2015 - 22:59:18 CST

Tristan,

Thank you! I suspect I will go through the same issues soon. Good to know.

Jeremiah Babcock

On Tue, Jan 13, 2015 at 6:29 PM, Tristan Croll <tristan.croll_at_qut.edu.au>
wrote:

> Hi all,
>
>
> Having just spent a very solid day banging my head against a wall to get
> a new laptop up and running with CUDA, I thought I'd share my experience
> here. CentOS 7 was a wash for me - while it may be possible, there will be
> a lot of manual adjustment of configuration files etc. required to get it
> going. For me (installing on an MSI GT60 2QD, with the Maxwell generation
> GTX970), following the instructions at
> http://blog.mdda.net/oss/2014/12/17/fedora21-from-scratch/ from a clean
> Fedora 21 install got most of the way there with little fuss. The only
> addition I had to make was to install the 343.16 NVidia driver downloaded
> from the NVidia website (this shouldn't be necessary for Kepler or earlier
> GPUs). Note that if using these, it's vitally important to include the
> --no-opengl-files switch and to choose NOT to update xorg.conf when
> prompted, otherwise you'll bork your desktop.
>
>
> If you've followed the instructions correctly up to and including the
> "Make the Suspend of the NVidia GPU work" section (note that there's one
> missing step - you need to add your user to the "bumblebee" group), then
> you'll find that you can run CUDA builds of NAMD or VMD by prefixing with
> optirun, e.g.
>
>
> optirun vmd
>
>
> or
>
>
> optirun namd2 <args>
>
>
> This gives the program exclusive access to the NVidia GPU driver - as
> far as the rest of the system is concerned, the NVidia GPU doesn't exist.
>
>
> The reward is a portable system that runs really quite surprisingly fast
> simulations, plus all the newest vmd goodies.
>
>
> Cheers,
>
>
> Tristan
>