Two requests:
Marc, can you send me your test case?
And Mark, could you zip up the pmemd/src/cuda directory resulting from the
patch and send that to me?
On Wed, Dec 21, 2011 at 4:29 AM, Mark Williamson <mjw.mjw.name> wrote:
> On 12/21/11 10:07, Marc van der Kamp wrote:
> > On 20 December 2011 19:23, Mark Williamson <mjw.mjw.name> wrote:
> >
> >> On 12/20/11 16:20, Marc van der Kamp wrote:
> >>> 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, Mark.
> >>> FYI, I was curious and did end up doing a complete fresh installation
> of
>
> >> Hi again,
> > Yes, the CA RMSD rises really, really quickly - as before. It goes from 1
> > to 8 Ang in 50 ps.
> > I expected as much (as the energies behaved pretty much the same as
> > before), but I couldn't test a longer run until now.
> > Thanks,
> > Marc
>
>
> Hi Marc,
>
> OK, thanks for the feedback and clarification about this; it is going to
> need more investigation.
>
> For the moment, the ineffective "fix" for your issue will be pulled from
> bugfix.20, but the other two fixes will remain since they do solve their
> respective issues. I anticipate a bugfix.21 for your issue once a
> workable fix is complete.
>
> Regards,
>
> Mark
>
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Received on Wed Dec 21 2011 - 08:00:03 PST
