AMBER Archive (2008)

Subject: RE: Fw: RE: AMBER: MKL libraries/Amber10

From: Ross Walker (ross_at_rosswalker.co.uk)
Date: Thu May 29 2008 - 23:50:30 CDT

Hi Cenk,

I have found on bug in parallel which I will put together a bugfix for
although I don't think it is what is causing the segfaults. I think the
segfaults are actually coming from deep inside MKL itself so it may actually
be a problem with a specific version of MKL - perhaps on specific hardware,
but I can't work out why it would only occur in parallel. I will explore
some more tomorrow and let you know. For the time being I think you will be
fine if you build a second version of amber without MKL and use that for
QMMM. It will be a little slower but it should pass all the test cases.

All the best
Ross

> -----Original Message-----
> From: owner-amber_at_scripps.edu [mailto:owner-amber_at_scripps.edu] On Behalf
> Of Cenk (Jenk) Andac
> Sent: Thursday, May 29, 2008 5:25 PM
> To: amber_at_scripps.edu
> Subject: RE: Fw: RE: AMBER: MKL libraries/Amber10
>
> Hi Ross,
>
> I was wondering if you have had some time to think about what might be
> actually happening in the QMMM test failures I have had with the
> sander.MPI module of AMBER10. Any suggestions would be welcome.
>
> My best regards,
>
> jenk
>
>
> --- On Thu, 5/22/08, Ross Walker <ross_at_rosswalker.co.uk> wrote:
>
> > From: Ross Walker <ross_at_rosswalker.co.uk>
> > Subject: RE: Fw: RE: AMBER: MKL libraries/Amber10
> > To: amber_at_scripps.edu
> > Date: Thursday, May 22, 2008, 5:40 PM
> > Hi Cenk,
> >
> > Can you possibly try something for me.
> >
> > Can you run the parallel test cases on both one of the
> > nodes in parallel and
> > on the login node in parallel (if it will let you).
> > Specifically I want to
> > find out if the problem is processor specific. I only have
> > access to Intel
> > chips at the moment and everything works fine. It is
> > possible that MKL's
> > dspev crashes on AMD chips (I wouldn't put it past
> > Intel ;-)).
> >
> > Thus I am guessing that this may be a problem specific to
> > AMD chips. I'll
> > try and get on Ranger to try this myself but it has been
> > down for the last
> > few days.
> >
> > All the best
> > Ross
> >
> >
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>
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