On Wed, Jan 9, 2013 at 3:17 AM, James Starlight <[email protected]>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 <[email protected]>: > > On Tue, Jan 8, 2013 at 3:22 PM, James Starlight <[email protected] > >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 <[email protected]>: > >> > 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 <[email protected]>: > >> >> Szilárd > >> -- > >> gmx-users mailing list [email protected] > >> http://lists.gromacs.org/mailman/listinfo/gmx-users > >> * Please search the archive at > >> http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > >> * Please don't post (un)subscribe requests to the list. Use the > >> www interface or send it to [email protected]. > >> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > >> > > -- > > gmx-users mailing list [email protected] > > http://lists.gromacs.org/mailman/listinfo/gmx-users > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > > * Please don't post (un)subscribe requests to the list. Use the > > www interface or send it to [email protected]. > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > -- > gmx-users mailing list [email protected] > http://lists.gromacs.org/mailman/listinfo/gmx-users > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > * Please don't post (un)subscribe requests to the list. Use the > www interface or send it to [email protected]. > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > > > > -- ORNL/UT Center for Molecular Biophysics cmb.ornl.gov 865-241-1537, ORNL PO BOX 2008 MS6309 -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
