Basically the "optimal" value depends on the amount of internal memory
you have
in your computer, and how much of that is available for you to work
with.
For instance, if you have 512Mb internal memory available, you might
want to
increase MAXMEMORYUSAGE, e.g. to 200Mb, but at the same time you might
also
want to consider to increase the SCM_IOBUFFERSIZE environment variable,
for
speedup purposes:
on Nov. 14 2002 Stan van Gisbergen sent a mail (with as subject: "How
to improve
ADF performance on modern supercomputers") to the ADF-list describing
the
effects of changing the SCM_IOBUFFERSIZE variable;
if you haven't received that mail, let me know, and I can forward it to
you.

On Tuesday, Jun 10, 2003, at 12:16 Europe/Amsterdam,
owner-adf-list_at_scm.com wrote:

> [163.10.18.18])
> by dalton.quimica.unlp.edu.ar (8.12.9/8.12.5) with ESMTP id
> h59AisOx010353
> for <adf-list_at_scm.com>; Mon, 9 Jun 2003 07:44:56 -0300
> Message-Id:
> <5.1.0.14.2.20030609074456.009f9a50_at_dalton.quimica.unlp.edu.ar>
> X-Sender: pis_diez_at_dalton.quimica.unlp.edu.ar
> X-Mailer: QUALCOMM Windows Eudora Version 5.1
> Date: Mon, 09 Jun 2003 07:45:01 -0300
> To: adf-list_at_scm.com
> From: Reinaldo Pis Diez <pis_diez_at_quimica.unlp.edu.ar>
> Subject: ADF-LIST: Maximum memory exceeded problem
> Mime-Version: 1.0
> Content-Type: text/plain; charset="us-ascii"; format=flowed
> X-Spam-Status: No, hits=-2.9 required=5.0
> tests=AWL,BAYES_30
> version=2.54
> X-Spam-Checker-Version: SpamAssassin 2.54 (1.174.2.17-2003-05-11-exp)
> X-AntiVirus: checked by AntiVir Milter 1.0.1; AVE 6.20.0.0; VDF
> 6.20.0.5
> Sender: owner-adf-list_at_scm.com
> Precedence: bulk
>
> Hi Adf'ers,
>
> I'm running some jobs to gain insight into the linear scaling option
> included into ADF. My system is a transition metal cluster having about
> 50
> atoms. Even though the job reach (acceptable) scf convergence (using
> smearq), it doesn't end normally due to some memory problem:
>
> =========================================================
> Workspace Manager Error Exit
> ---------------------------------------------------------
> iraloc: exceeded maximum memory
> alloc integ FitIntegrals%_data
> length= 14928045, istart= 320881206
> Memory left: 47646384
> =========================================================
>
> An analysis involving integer, real, logical, and string allocation
> follows and then the program prints
>
> Total memory: 83886080
> Free memory: 47646384
>
> And finally,
>
> ADF EXIT called
> iraloc: exceeded maximum memory
>
> I guess that this problem should be worked out using a larger value
> of
> maxmemoryusage, but my question is, how can I learn from the output
> what
> maxmemoryusage value is the optimal one?
> Any hints will be appreciated.
> Regards,
>
> Reinaldo
>
>
–––––––––––––––––––––––––––––––––––––
Marcel Swart

Organische en Anorganische Chemie
Faculteit der Exacte Wetenschappen
Vrije Universiteit Amsterdam

De Boelelaan 1083
1081 HV Amsterdam
The Netherlands

F +31-(0)20-4447488
E swart_at_chem.vu.nl
W http://go.to/m.swart
–––––––––––––––––––––––––––––––––––––
Received on 2003-06-10 12:51:49