[gmx-users] gromacs on GPU

[Roland Schulz]

On Wed, Jan 9, 2013 at 3:17 AM, James Starlight <jmsstarlight at gmail.com>wrote:

> As I understood that gromacs version already has included openMM so
> the installation of the external openMM sources is not needed, isnt it
> ?
>

No the new build in GPU implementation and openMM are two different things.
The Gromacs-OpenMM interface isn't actively maintained and thus not
recommended.


> also I wounder to know what exactly CUDA version is needed ? For
> example I've tried lattest cuda-5.0 but with that version i've obtain
> error from mdrun-openmm that platform cuda was not detected (gromacs
> was compilated without any errors).
>
with the natived gpu implementation (GMX_GPU) cuda 5.0 works fine.


> by the way is it possible to compilate gromacs-4.6 agains other
> platgorm ( e.g openCL) ? I have no problems with the compatibility of
> the openCL and openMM.
>
GMX_GPU doesn't support openCL.

Roland


>
> James
>
> 2013/1/9 Szilárd Páll <szilard.pall at cbr.su.se>:
> > 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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