[gmx-users] Gromacs installation on GPU

[Justin Lemkul]

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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