[gmx-users] gromacs on GPU
szilard.pall at cbr.su.se
Wed Jan 9 02:47:57 CET 2013
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:
The wiki and mailing list contains quite extensive information (indexed by
Otherwise, release notes (not final):
Install guide is at the expected location:
> 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.
> 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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