Re: amber-developers: Testing Parallel

From: Lachele Foley <lfoley.ccrc.uga.edu>
Date: Tue, 15 Apr 2008 15:20:13 -0400

For me, this is the 11 April version (.tar.bz2). At least, I think it is. Is there a more recent? Is there a way for me to check for certain which one I have?


:-) Lachele

--
B. Lachele Foley, PhD '92,'02
Assistant Research Scientist
Complex Carbohydrate Research Center, UGA
706-542-0263
lfoley.ccrc.uga.edu
----- Original Message -----
From: David A. Case
[mailto:case.scripps.edu]
To: amber-developers.scripps.edu
Sent: Tue, 15 Apr
2008 15:08:57 -0400
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