Hi Trevor,
NVIDIA GPUs will be supported as part of PMEMD in the upcoming AMBER 11
release, both GB and PME simulations. For the moment only GB support is
available for AMBER 10 and it will likely remain this way since back porting
will be considerable effort.
With regards to the current GPU patch this is incompatible with bugfix.26.
Unfortunately bugfix.26 which introduced charmm force field support clashes
considerably with the way GPU support was implemented. Hence they are
mutually exclusive right now and I have to had time to update the GPU patch.
Hence for the time being you need to create a fresh copy of AMBER 10,
download bugfix.all and remove bugfix.26, apply this and then apply the GPU
patch and all should work.
I will update the webpage to reflect this.
Good luck,
Ross
> -----Original Message-----
> From: amber-bounces.ambermd.org [mailto:amber-bounces.ambermd.org] On
> Behalf Of Trevor Gokey
> Sent: Thursday, February 18, 2010 4:44 PM
> To: amber.ambermd.org
> Subject: [AMBER] pmemd.cuda progress
>
>
> Hello,
>
>
>
> I have been very interested in GPU support in Ambe= and wanted to
> know
> it's progress since the last update in September.=as there been any
> work
> to support explicit solvent? If anyone knows any r=sources on the
> matter
> other than the typical Nvidia and general Cuda webpa=es, I'd be very
> appreciative. Perhaps on how Cuda is being implemented on =memd, or
> even
> other MD programs?
>
>
>
> Although this is n=t the main concern of this post, I should also
> note
> that the Nvidia patch =id not patch so smoothly. Many "hunks" failed
> to
> patch, and more specifica=ly it kept complaining that files already
> contained a patch. It obviously =hen failed to compile. If this is a
> new
> concern, I can post verbatim what =t said in a few hours as I am not
> at a
> workstation with Amber support. I t=ied using Amber 10 and 1.2
> tools,
> following the instructions on the Amber =vidia support webpage. Cuda
> and
> its respective SDK were installed and work=d as expected.
>
>
> Regards,
>
> Trevor Gokey
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Received on Thu Feb 18 2010 - 19:00:03 PST
