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
