RE: amber-developers: Testing Parallel

From: Ross Walker <ross.rosswalker.co.uk>
Date: Tue, 15 Apr 2008 12:18:49 -0700

Hi Dave,

I get this same failure with serial sander as well:

my mdout.tip5p.save file is missing those two extra lines. This came from
/raid5/case/amber10.14apr08.tar.bz2 on loyd and is attached. (no CVS)

All the best
Ross

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> -----Original Message-----
> From: owner-amber-developers.scripps.edu
> [mailto:owner-amber-developers.scripps.edu] On Behalf Of David A. Case
> Sent: Tuesday, April 15, 2008 12:09
> To: amber-developers.scripps.edu
> Subject: Re: amber-developers: Testing Parallel
>
> On Tue, Apr 15, 2008, Ross Walker wrote:
>
> > > possible FAILURE: check mdout.tip5p.dif
> > > /scratch2/sysadmin_test/amber10/test/tip5p
> > > 180,181d179
> > < EKCMT = 0.2952 VIRIAL = 9.6699 VOLUME =
> > 0.0001
> > < Density =
> > 0.
> >
> > I get this one as well on my x86_64 - The save file is
> missing these two
> > lines on the end of the RMS Fluctuations.
>
> Are you running with an old CVS? Note that in your dif file,
> the extra lines
> are in the save file (marked by "<"). and not in the new
> ouptut (which would
> be marked by ">").
>
> Basically, parallel sander is broken here (I'm guessing),
> since serial sander,
> serial pmemd and parallel pmemd all give the answer you call
> "good", and which
> looks correct to me. Somehow, that rms fluctuations in
> volume are getting
> mangled in parallel sander.
>
> I'll revert the save file to vesion 9.3. But I'm still
> confused about your
> result....
>
> ...dac
>
>



Received on Fri Apr 18 2008 - 21:19:37 PDT
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