From owner-chemistry@ccl.net Thu Mar 11 10:16:01 2010 From: "Nuno A. G. Bandeira nuno.bandeira-.-ist.utl.pt" To: CCL Subject: CCL:G: NBO3.0 :Not enough core storage is available Message-Id: <-41422-100311083252-3136-gl69Iuwl/7JvsYOAvDJ0tg^^server.ccl.net> X-Original-From: "Nuno A. G. Bandeira" Content-Type: multipart/alternative; boundary="------------030007060705040307090507" Date: Thu, 11 Mar 2010 13:54:50 +0100 MIME-Version: 1.0 Sent to CCL by: "Nuno A. G. Bandeira" [nuno.bandeira|a|ist.utl.pt] This is a multi-part message in MIME format. --------------030007060705040307090507 Content-Type: text/plain; charset=UTF-8; format=flowed Content-Transfer-Encoding: 7bit On 11-03-2010 12:09, may abdelghani may01dz{}yahoo.fr wrote: > > "Note that all NBO output is formatted to a maximum 80-character width > for convenient display on a computer terminal. The NBO heading echoes > any requested keywords (none for the present default cas ) and shows > an estimate of the memory requirements (in double precision words) for > the separate steps of the NBO process, compared to the total allocated > memory available through your ESS process*/. Increase the memory > allocated to your ESS process if the estimated NBO requests exceed the > available storage./*" > > > the application of this solution, to my ESS program, is the subject of > this message. My ESS program is ADF. > Dear May Abdelgani, The memory used on ADF is irrelevant for your purpose. In fact ADF will use memory automatically as it needs to. Since ADF does not need to be directly interfaced with NBO in the same way Gaussian does for some specific jobs like NCS and the like, the only thing you need is a FILE47 and NBO will run self-sufficiently. Since the NBO 3.0 version is very old, you'll need to recompile the program to allocate a larger memory, since in 1990 the use of memory was very modest. Have you tried using my precompiled binary for Windows ? I remember increasing the MEMORY key to a higher value when I compiled it: http://cqb.fc.ul.pt/intheochem/nuno/data/gennbo.zip Cheers, Nuno -- Nuno A. G. Bandeira, AMRSC Laboratoire de Chimie LR6 Ecole Normale Superieure de Lyon 46, Allee d'Italie 69364 Lyon Cedex 07 - France http://cqb.fc.ul.pt/intheochem/nuno/ -- --------------030007060705040307090507 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: 8bit On 11-03-2010 12:09, may abdelghani may01dz{}yahoo.fr wrote:

"Note that all NBO output is formatted to a maximum 80-character width for convenient display on a computer terminal. The NBO heading echoes any requested keywords (none for the present default cas ) and shows an estimate of the memory requirements (in double precision words) for the separate steps of the NBO process,  compared to the total allocated memory available through your ESS process. Increase the memory allocated to your ESS process if the estimated NBO requests exceed the available storage."


the application of this solution, to my ESS program, is the subject of this message. My ESS program is ADF.

Dear May Abdelgani,

The memory used on ADF is irrelevant for your purpose. In fact ADF will use memory automatically as it needs to. Since ADF does not need to be directly interfaced with NBO in the same way Gaussian does for some specific jobs like NCS and the like, the only thing you need is a FILE47 and NBO will run self-sufficiently.

Since the NBO 3.0 version is very old, you'll need to recompile the program to allocate a larger memory, since in 1990 the use of memory was very modest.

Have you tried using my precompiled binary for Windows ? I remember increasing the MEMORY key to a higher value when I compiled it:

http://cqb.fc.ul.pt/intheochem/nuno/data/gennbo.zip

Cheers,
Nuno


-- 
Nuno A. G. Bandeira, AMRSC  
Laboratoire de Chimie LR6
Ecole Normale Superieure de Lyon
46, Allee d'Italie
69364 Lyon Cedex 07 - France 
http://cqb.fc.ul.pt/intheochem/nuno/
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