From owner-chemistry@ccl.net Thu Jul  5 07:01:01 2007
From: "Grzegorz Mazur mazur : chemia.uj.edu.pl" <owner-chemistry ~~ server.ccl.net>
To: CCL
Subject: CCL:G: limited integer representation in Gaussian, bad length for file
Message-Id: <-34658-070705065649-10228-Wa8VJlb3i0HUp2eTGhMz5A ~~ server.ccl.net>
X-Original-From: Grzegorz Mazur <mazur_-_chemia.uj.edu.pl>
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Date: Thu, 5 Jul 2007 12:18:24 +0200
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Sent to CCL by: Grzegorz Mazur [mazur,,chemia.uj.edu.pl]
Dear Oleksandr,

On Thursday 05 of July 2007 09:27, Oleksandr Oleksandras 
nablaoblada+*+yahoo.com wrote:
> Sent to CCL by: "Oleksandr  Oleksandras" [nablaoblada**yahoo.com]
> Changing Maxdisk option does not  have  any effect.
> The  disc space is not the problem, since I used
> series of  250MW rwf files, which have been only
> half-filled during calculation. But increasing dynamic
> memory  "%mem" (limit is 2GB) gives the decrease in
> "Estimate disk for full transformation  -677255533
> words" on exactly the same amount. Obviously, a
> negative number for required diskspace is nonsense.
> Any other ideas?

> From what I understand, this problem stems from (total) required disk space 
too big to fit in an integer variable. At least this was my understanding 
when I had very similar problem some time ago. When you increase the memory 
buffer, the disk space requirements go down.


I'd guess that it may be solved by running calculations on a machine which has 
64-bit default integer size. (If my memory is right I did just this.) That 
would mean eg Itanium CPU. Unfortunately, although amd64 and emt64 (which are 
actually the same architecture from the user point of view) are 64-bit, have 
only 32-bit default integer.

Best regards,
Grzesiek

>
> --- "Alexander Isaeyv alex]~[ccmsi.us"
>
> <owner-chemistry%a%ccl.net> wrote:
> > Sent to CCL by: "Alexander Isaeyv" [alex~!~ccmsi.us]
> > Oleksandr,
> >
> > It looks like there is not enough disk space.
> > Try to increase it with MaxDisk keyword.
> > http://www.gaussian.com/g_ur/k_maxdisk.htm
> > However, depending on your hardware and/or gaussian
> > version you might be limited to 2gb per file. In
> > this case you can split rwf file using the following
> > keyword:
> > %RWF=loc1,size1,loc2,size2, ...
> >
> > Hope this will help,
> > Alexandr
>
> -------------------------------------------------------
>
> > Alexandr Isayev,
> > Graduate Research Assistant, and System
> > Administrator
> >  *  Computational Center for Molecular Structure
> > and Interactions (CCMSI),
> > Jackson State University,
> > Jackson, MS USA
> >     Tel:  +(601) 979-1134
> >  e-mail:  alex(at)ccmsi.us
> >     Web:  http://www.ccmsi.us
>
> --------------------------------------------------------
>
> > ---------- Original Message
> > ----------------------------------
> >
> > > From: "Oleksandr Oleksandras
> >
> > nablaoblada*yahoo.com" <owner-chemistry * ccl.net>
> > Reply-To: "CCL Subscribers" <chemistry * ccl.net>
> > Date:  Wed, 4 Jul 2007 08:11:00 -0400
> >
> > >Sent to CCL by: "Oleksandr  Oleksandras"
> >
> > [nablaoblada:yahoo.com]
> >
> > >Hi
> > >Does anybody know how to overcome the following
> >
> > error in Gaussian
> >
> > >"Estimate disk for full transformation  -677255533
> >
> > words. Semi-Direct transformation.
> >
> > >Bad length for file."
> > >Thank you
> > >Oleksandr