Hi Marc,
We are just testing the patch - it will fix three known bugs at the same
time so we just want to make sure it is working properly before making it
public.
- Fix for "GPU Runs with IWRAP die with NAN for KE immediately after the
first molecule is wrapped".
- Fix for "Possible hang at MPI_Win_fence(0,gpu->MPIPMEForceWindow); in
gpu_gather_pme_forces_() "
casued by the presence of vacuum bubbles in the solvent.
- Fix for "Problems running pmemd.cuda with a chamber prmtop and NPT"
All the best
Ross
> -----Original Message-----
> From: Marc van der Kamp [mailto:marcvanderkamp.gmail.com]
> Sent: Monday, December 19, 2011 1:54 AM
> To: AMBER Mailing List
> Subject: Re: [AMBER] combination of CHAMBER prmtop and pmemd.cuda is
> causing serious instability
>
> Hi there,
>
> Any ETA on the bugfix yet?
> I appreciate things get busy, but it would be great if you could post
> the
> fix soon (so I can start using it over the X-mas holidays).
> If this is difficult, could Scot perhaps give us the changes he made in
> the
> code (or is it too involved)?
>
> Many thanks, and (both) your efforts with pmemd.cuda are immensely
> appreciated!
> Marc
>
> On 1 December 2011 17:23, Scott Le Grand <varelse2005.gmail.com> wrote:
>
> > Why don't you hold on that long enough to throw in the netfrc fix
> along
> > with it?
> >
> >
> > On Thu, Dec 1, 2011 at 9:15 AM, Ross Walker <ross.rosswalker.co.uk>
> wrote:
> >
> > > Hi Marc,
> > >
> > > > Great to hear a fix is on the way! Thanks, Scott.
> > > >
> > > > How/when will I be able to apply the fix? Just wait until it
> appears on
> > > > http://ambermd.org/bugfixes11.html, or could there be another
> (faster)
> > > > way?
> > >
> > > I'll post a bugfix in a few days once I have had a chance to test
> it
> > > properly.
> > >
> > > All the best
> > > Ross
> > >
> > > /\
> > > \/
> > > |\oss Walker
> > >
> > > ---------------------------------------------------------
> > > | Assistant Research Professor |
> > > | San Diego Supercomputer Center |
> > > | Adjunct Assistant Professor |
> > > | Dept. of Chemistry and Biochemistry |
> > > | University of California San Diego |
> > > | NVIDIA Fellow |
> > > | http://www.rosswalker.co.uk | http://www.wmd-lab.org/ |
> > > | Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
> > > ---------------------------------------------------------
> > >
> > > Note: Electronic Mail is not secure, has no guarantee of delivery,
> may
> > not
> > > be read every day, and should not be used for urgent or sensitive
> issues.
> > >
> > >
> > >
> > >
> > >
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Received on Mon Dec 19 2011 - 10:00:02 PST
