[gmx-users] gromacs on GPU

[James Starlight]

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

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). I've seen that erorr in other
posts in the mailing list but could not found any possible sollutions.

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.

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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