[gmx-users] Gromacs-4.6 on two Titans GPUs

[James Starlight]

Szilárd, thanks for suggestion!

What kind of CPU optimisation should I take into account assumint that I'm
using dual-GPU Nvidia TITAN workstation with 6 cores i7 (recognized as 12
nodes in Debian).

James


2013/11/4 Szilárd Páll <pall.szilard at gmail.com>

> That should be enough. You may want to use the -march (or equivalent)
> compiler flag for CPU optimization.
>
> Cheers,
> --
> Szilárd Páll
>
>
> On Sun, Nov 3, 2013 at 10:01 AM, James Starlight <jmsstarlight at gmail.com>
> wrote:
> > Dear Gromacs Users!
> >
> > I'd like to compile lattest 4.6 Gromacs with native GPU supporting on my
> i7
> > cpu with dual GeForces Titans gpu mounted. With this config I'd like to
> > perform simulations using cpu as well as both gpus simultaneously.
> >
> > What flags besides
> >
> > cmake .. -DGMX_GPU=ON -DCUDA_TOOLKIT_ROOT_DIR=/usr/local/cuda-5.5
> >
> >
> > should I define to CMAKE for compiling optimized gromacs on such
> workstation?
> >
> >
> > Thanks for help
> >
> > James
> > --
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