[gmx-users] Gromacs installation on GPU

[Mark Abraham]

Hi,

The more simple way to cater for all possibilities is to configure with GPU
support the first time. mdrun observes whether there are actually GPUs at
run time and executes accordingly. But as Justin says, this requires that
you install CUDA when you might not use it, which is usually more
inconvenient than a second GROMACS install when you later decide you need
GPU support.

Mark

On Wed, Mar 15, 2017 at 1:55 PM Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> On 3/15/17 8:43 AM, Andrew Bostick wrote:
> > Dear Gromacs users,
> >
> > I had installed gromacs using following commands:
> >
> > tar xvf cmake-3.6.1.tar.gz
> > tar xvzf gromacs-5.1.3.tar.gz
> >
> > cd ../cmake-3.6.1.
> > ./configure
> > make
> > make install
> >
> > cd ../gromacs-5.1.3
> > mkdir build
> > cd build
> > cmake .. -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON
> > -DGMX_MPI=ON -DGMX_GPU=OFF
> > make
> > make check
> > make install
> > source /usr/local/gromacs/bin/GMXRC
> >
> > -----------------------------------------------------------------
> >
> > Now I want to do MD simulation on GPU.
> >
> > Should I do installation again? Isn't there a more simple way?
> >
>
> The install process requires information about the GPU compatibility of the
> hardware, libraries etc, so yes, if you used -DGMX_GPU=OFF then you need to
> install again (ideally with a current version of GROMACS, or at minimum the
> latest patch release in the 5.1 series, rather than an old version of the
> code).
>
> -Justin
>
> --
> ==================================================
>
> Justin A. Lemkul, Ph.D.
> Ruth L. Kirschstein NRSA Postdoctoral Fellow
>
> Department of Pharmaceutical Sciences
> School of Pharmacy
> Health Sciences Facility II, Room 629
> University of Maryland, Baltimore
> 20 Penn St.
> Baltimore, MD 21201
>
> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
> http://mackerell.umaryland.edu/~jalemkul
>
> ==================================================
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