AW: problem with gpu namd 2.9b3

From: Norman Geist (norman.geist_at_uni-greifswald.de)
Date: Mon Apr 23 2012 - 00:45:58 CDT

Hi,

ok, does the restarts also work somewhere else?

Mit freundlichen Grüßen

Norman Geist.

> -----Ursprüngliche Nachricht-----
> Von: Peter Jones [mailto:pm-jones_at_bigpond.com]
> Gesendet: Freitag, 20. April 2012 07:55
> An: Norman Geist
> Betreff: Re: namd-l: problem with gpu namd 2.9b3
>
> Hi Norman,
>
> thanks for your reply. Yes the simulation was run to 100M steps on
> another machine, using Namd 2.7b3 and the same protocol etc, I'm just
> trying to restart this simulation on the new machine,
>
> Cheers,
> Peter
>
>
>
>
>
> On 20/04/2012, at 3:45 PM, Norman Geist wrote:
>
> > Hi Peter,
> >
> > Does the same inputs work with another namd version?
> >
> > Best wishes
> >
> > Norman Geist.
> >
> >> -----Ursprüngliche Nachricht-----
> >> Von: owner-namd-l_at_ks.uiuc.edu [mailto:owner-namd-l_at_ks.uiuc.edu] Im
> >> Auftrag von Peter Jones
> >> Gesendet: Donnerstag, 19. April 2012 11:31
> >> An: namd-l_at_ks.uiuc.edu
> >> Betreff: namd-l: problem with gpu namd 2.9b3
> >>
> >> Hello,
> >>
> >> I'm trying to run a simulation using Namd 2.9b3 on a cluster with
> gpu
> >> acceleration; its a continuation of a job that was running on
> another
> >> machine. Namd starts ok, prints out the energies for step 0, and
> then
> >> prints-
> >>
> >> LDB: ============= START OF LOAD BALANCING ============== 11.8193
> >> LDB: ============== END OF LOAD BALANCING =============== 11.8194
> >> LDB: =============== DONE WITH MIGRATION ================ 11.8197
> >> 0:961(5) atom 32894 found 2 exclusions but expected 3
> >> 0:1042(50) atom 40634 found 2 exclusions but expected 3
> >>
> >> followed by a long list of messages similar to the last two lines.
> This
> >> is followed by a list of errors regarding RATTLE constraint failures
> >> and then termination. I'm new to gpu-accelerated NAMD and I do not
> have
> >> any idea what is wrong here, any help would be greatly appreciated,
> >>
> >> Thankyou,
> >>
> >> Kind Regards,
> >> Peter Jones
> >>
> >
> >
> >

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