I assume you are using restraints as well?
Just run production with NVT and NTT=1 - Really once you have equilibrated
the density you should be fine to use a Berendsen thermostat and constant
volume. You'll get much better performance to boot.
The fix for NPT + restraints is coming. We are just checking things
carefully before releasing a series of updates.
> -----Original Message-----
> From: arikcohen [mailto:arikcohen.ucla.edu]
> Sent: Thursday, August 11, 2011 3:19 PM
> To: AMBER Mailing List
> Subject: Re: [AMBER] unspecified launch failure launching kernel
> kCalculateMolecularVirial
>
> Hi Ross,
>
> Thanks for the fast replay. I should mention that i have encountered
> this error several times now. The current one is a restart run of an
> equilibration that run just fine also on GPU with the same condition of
> constant pressure .
>
> Thanks a lot,
>
> Arik
>
>
>
> On 8/11/2011 3:12 PM, Ross Walker wrote:
> > Hi Arik,
> >
> > Please send you input files. I suspect the bug is NPT + restraints
> which is
> > fixed in our development tree. Just waiting some final testing before
> > release.
> >
> > For now you can run NVT and you should be fine.
> >
> > All the best
> > Ross
> >
> >> -----Original Message-----
> >> From: arikcohen [mailto:arikcohen.ucla.edu]
> >> Sent: Thursday, August 11, 2011 3:05 PM
> >> To: AMBER Mailing List
> >> Subject: Re: [AMBER] unspecified launch failure launching kernel
> >> kCalculateMolecularVirial
> >>
> >> No. just a regular enzyme-substrate calculation.
> >>
> >> Arik
> >>
> >> On 8/11/2011 3:03 PM, Scott Le Grand wrote:
> >>> Organic solvent or lipid bilayer simulation by any chance?
> >>> On Aug 11, 2011 2:59 PM, "arikcohen"<arikcohen.ucla.edu> wrote:
> >>>> Dear Users,
> >>>>
> >>>> While running on a GPU cluster I encountering from time time the
> >>>> following persistent error:
> >>>>
> >>>> *unspecified launch failure launching kernel
> >> kCalculateMolecularVirial*
> >>>> I would be most thankful for any help/suggestion you might have.
> >>>>
> >>>> Thanks,
> >>>>
> >>>> Arik
> >>>>
> >>>>
> >>>>
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> >>
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Received on Thu Aug 11 2011 - 15:30:06 PDT
