Re: [AMBER] combination of CHAMBER prmtop and pmemd.cuda is causing serious instability

From: Marc van der Kamp <marcvanderkamp.gmail.com>
Date: Tue, 20 Dec 2011 16:20:19 +0000

On 20 December 2011 12:18, Mark Williamson <mjw.mjw.name> wrote:

> On 12/20/11 10:22, Mark Williamson wrote:
> > On 12/20/11 10:03, Marc van der Kamp wrote:
> >> Hi Ross,
> >>
> >> Thanks, I noticed that bugfix.20 is there now!
>
>
> > We are looking into this; I think there is an issue with what was cherry
> > picked into this, please bear with us.
>
> Scratch this last comment.... the cherry picking was fine; looking
> further into this.
>
> Thanks, Mark.
FYI, I was curious and did end up doing a complete fresh installation of
AT1.5 and Amber11 (applying all the bugfixes available today). But, as
expected, the results from pmemd.cuda_SPDP are identical to those I posted
earlier.
Let me know if you'd like the files necessary for my test-case.

--Marc


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Received on Tue Dec 20 2011 - 08:30:03 PST
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