[gmx-users] gromacs on GPU

[Szilárd Páll]

On Tue, Jan 8, 2013 at 3:22 PM, James Starlight <jmsstarlight at gmail.com>wrote:

> So could someone provide me more about gpu-accelerated MD implemented
> in the 4.6 gromacs ? Does it require openMM (what version is supported
>

FYI, if nobody can, trust G:
http://lmgtfy.com/?q=gromacs+4.6+gpu+acceleration
http://lmgtfy.com/?q=gromacs+4.6+installation+instructions

The wiki and mailing list contains quite extensive information (indexed by
G).

Otherwise, release notes (not final):
http://www.gromacs.org/About_Gromacs/Release_Notes/Versions_4.6.x

Install guide is at the expected location:
http://www.gromacs.org/Documentation/Installation_Instructions

Cheers,
--
Szilárd


> for that gromacs release ?) installed? By the way at present time I
> force with the problem of compilation 4.1.1 openMM (i need to compile
> openMM because of cuda-5.0 ). If someone have done it (openMM 4.11
> +cuda 5.0 + gromacs-4.5 for lattest geforces) please let me know.
>
>
> James
>
> 2013/1/7 James Starlight <jmsstarlight at gmail.com>:
> > Hi Szilárd!
> >
> > As I understood you correctly gromacs-4.6 have specific algorithm
> > (independent on openMM?) for gpu-based calculations havent ? If it
> > true how I should compilate such new gpu-based gromacs? In the
> > gromacs-4.6-beta-3 folder I've found instructuon for the standart
> > installation via cmake
> >
> > cmake PATH_TO_SOURCE_DIRECTORY -DGMX_OPENMM=ON -DGMX_THREADS=OFF
> >
> >
> > James
> >
> > 2013/1/7 Szilárd Páll <szilard.pall at cbr.su.se>:
> >> Szilárd
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