On 4,May 2018, at 11:57 AM, Mark Abraham <mark.j.abra...@gmail.com> wrote:
Hi,
On Fri, May 4, 2018 at 6:43 PM paul buscemi <pbusc...@q.com
<mailto:pbusc...@q.com>> wrote:
I’ve been struggling for a for several days to get Gromacs-2018 to use my
GPU. I followed the INSTALL instructions ( several times ! ) that are
provided in the 2018 tarball
I know that the GPU ( GTX1080) is installed properly in that it works
with Schrodinger and the Nvidia self tests. Gromacs runs the MD from the
University of Baltimore lysozyme example normally
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/lysozyme/
<
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/lysozyme/>
but only on the 8 threads of the CPU
The tutorial explicitly addresses this. See
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/lysozyme/08_MD.html
<http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/lysozyme/08_MD.html>
Make test indicates that it sees the GPU, but
1) is there a way to definitively determine if the make commands were run
properly or that Gromacs was installed properly with the GPU
To know that a simulation ran on the GPU, you must inspect the log file
that it wrote.
2) for a linux desktop system with one GPU, a/the proper command to run
the lysozyme . I ask since there is indication that with one GPU (0) it
will be dedicated to graphics.
If the display is sharing the GPU, then it shares the GPU (and performance
of either the display or the simulation might be affected). With only one
GPU, there's no option (unless your motherboard has a built-in GPU that
you'd prefer to use for the display).
3) is there an up to data set of install instructions for Gromacs 2018
and Nvidia 9.1 toolkit, 384.11 drivers ?
No, there's nothing unusual about that, so the generic instructions apply.
Mark
Regards
Paul
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