From owner-chemistry@ccl.net Sun Mar 14 14:30:01 2010 From: "may abdelghani may01dz:+:yahoo.fr" To: CCL Subject: CCL:G: Re : CCL:G: NBO3.0 :Not enough core storage is available Message-Id: <-41433-100314141219-9787-pim2JxRVHdT+yVuwgui01g:-:server.ccl.net> X-Original-From: may abdelghani Content-Type: multipart/alternative; boundary="0-253606795-1268590326=:5483" Date: Sun, 14 Mar 2010 18:12:06 +0000 (GMT) MIME-Version: 1.0 Sent to CCL by: may abdelghani [may01dz!=!yahoo.fr] --0-253606795-1268590326=:5483 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: quoted-printable Dear Nuno A. G First of all, thank you very much for your reply. =C2=A0Second, you think that my problem is in nbo3.exe. Because, I generate= the archive file FILE47 with the ADF adfnbo.3.exe utilities first, than I = used nbo3.exe to generate an output file contained the NBO results.=20 Finely, I trying to compile the files gennbo.f, but I get "1 error(s), 78 w= arning(s)". With my little experience with these things, I stopped trying = =E2=80=A6.. may abdelghani=09Laboratoire de Chimie et Chimie de l=E2=80=99Environnement= , Universit=C3=A9 de Batna 05000, Alg=C3=A9rie --- En date de=C2=A0: Jeu 11.3.10, Nuno A. G. Bandeira nuno.bandeira-.-ist.= utl.pt a =C3=A9crit=C2=A0: De: Nuno A. G. Bandeira nuno.bandeira-.-ist.utl.pt Objet: CCL:G: NBO3.0 :Not enough core storage is available =C3=80: "Abdelghani, May " Date: Jeudi 11 mars 2010, 13h54 =0A=0A=0A =0A =0AOn 11-03-2010 12:09, may abdelghani may01dz{}yahoo.fr wr= ote:=0A=0A =0A =0A =0A =0A "Note=0Athat all NBO outp= ut is formatted to a maximum 80-character width for=0Aconvenient=0Adisplay = on a computer terminal. The NBO heading echoes any requested=0Akeywords=0A(= none for the present default cas ) and shows an estimate of the memory=0Are= quirements (in double precision words) for the separate steps of the=0ANBO= =0Aprocess,=C2=A0 compared to the total allocated=0Amemory available throug= h your ESS process. Increase the memory=0Aallocated=0Ato your ESS process i= f the estimated NBO requests exceed the available=0Astorage." =0A =20 =0A =0A the=0Aapplication of this solution, to my ESS program= , is the subject of this=0Amessage.=0AMy ESS program is ADF. =0A =0A =0A =0A =0A =0A=0A =0ADear May Abdelgani, =0A =0AThe memory used on ADF is irrelevant for your purpose. In fact ADF will= =0Ause memory automatically as it needs to. Since ADF does not need to be= =0Adirectly interfaced with NBO in the same way Gaussian does for some=0Asp= ecific jobs like NCS and the like, the only thing you need is a=0AFILE47 an= d NBO will run self-sufficiently. =0A =0ASince the NBO 3.0 version is very old, you'll need to recompile the=0Apr= ogram to allocate a larger memory, since in 1990 the use of memory=0Awas ve= ry modest. =0A =0AHave you tried using my precompiled binary for Windows ? I remember=0Ain= creasing the MEMORY key to a higher value when I compiled it: =0A =0Ahttp://cqb.fc.ul.pt/intheochem/nuno/data/gennbo.zip =0A =0ACheers, =0ANuno =0A =0A =0A--=20 Nuno A. G. Bandeira, AMRSC =20 Laboratoire de Chimie LR6 Ecole Normale Superieure de Lyon 46, Allee d'Italie 69364 Lyon Cedex 07 - France=20 http://cqb.fc.ul.pt/intheochem/nuno/ -- =0A =0A=0A=0A=0A --0-253606795-1268590326=:5483 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: quoted-printable <= /table>
=0A=0A=0A=0A=0A --0-253606795-1268590326=:5483-- From owner-chemistry@ccl.net Sun Mar 14 21:13:00 2010 From: "Gijs Schaftenaar schaft .. cmbi.ru.nl" To: CCL Subject: CCL: The International Computational Drug Discovery course Message-Id: <-41434-100314180511-5186-BayH9N9Ifcuu96emNbnQCQ===server.ccl.net> X-Original-From: "Gijs Schaftenaar" Date: Sun, 14 Mar 2010 18:05:07 -0400 Sent to CCL by: "Gijs Schaftenaar" [schaft],[cmbi.ru.nl] The International Computational Drug Discovery course will take place from June 21 - July 2 2010, at Nijmegen, The Netherlands. This course was developed by Computational Drug Discovery Group of the Centre of Molecular and Biomolecular Informatics (CMBI) of the Radboud University of Nijmegen in the Netherlands in collaboration with the pharmaceutical company MSD (http://www.merck.com). The two-week course describes some of the recent advances in drug discovery informatics, with a focus on the application of e-science to real life problems. The course is targeted at MSc and PhD students, and postdocs, who are interested in the field of computational target and drug discovery. The fee for the course is 100 euro. The course is financially supported by the Dutch funding agency NBIC. Course software is kindly provided by MOE, BioSolveIT and Molecular Networks. For more information see the course website (http://www.cmbi.ru.nl/ICDD2010/) or the flyer (http://www.cmbi.ru.nl/ICDD-2010.pdf). Sincerely Yours, Dr. Gijs Schaftenaar Dr. Sander Nabuurs Prof. Jacob de Vlieg
Dear Nuno A. G
First of all, thank you ver= y much for your reply.
 Second, you think that my problem is in nbo= 3.exe. Because, I generate the archive file FILE47 with the ADF adfnbo.3.ex= e utilities first, than I used nbo3.exe to generate an output file containe= d the NBO results.
Finely, I trying to compile the files gennbo.f, but = I get "1 error(s), 78 warning(s)". With my little experience with these thi= ngs, I stopped trying =E2=80=A6..


may abdelghani=09
Laboratoire de Chimie et Chimie de l=E2=80=99Environnement, = Universit=C3=A9 de Batna 05000, Alg=C3=A9rie


--- En= date de : Jeu 11.3.10, Nuno A. G. Bandeira nuno.bandeira-.-ist.utl.pt <owner-chemistry : ccl.net&g= t; a =C3=A9crit :

De: Nuno A. = G. Bandeira nuno.bandeira-.-ist.utl.pt <owner-chemistry : ccl.net>
O= bjet: CCL:G: NBO3.0 :Not enough core storage is available
=C3=80: "Abdel= ghani, May " <may01dz : yahoo.fr>
Date: Jeudi 11 mars 2010, = 13h54

=0A=0A=0A =0A =0AOn = 11-03-2010 12:09, may abdelghani may01dz{}yahoo.fr wrote:=0A
=0A =0A= =0A =0A =0A =0A =0A
=0A

"Note=0Athat all NBO output is for= matted to a maximum 80-character width for=0Aconvenient=0Adisplay on a comp= uter terminal. The NBO heading echoes any requested=0Akeywords=0A(none for = the present default cas ) and shows an estimate of the memory=0Arequirement= s (in double precision words) for the separate steps of the=0ANBO=0Aprocess= ,  compared to the total allocated=0Amemory av= ailable through your ESS process. Increase the memory=0Aallocated=0At= o your ESS process if the estimated NBO requests exceed the available=0Asto= rage."

=0A


=0A

=0A

the=0Aapplication of this solution, to my ESS pro= gram, is the subject of this=0Amessage.=0AMy ESS program is ADF.
=0A =

=0A
=0A=0A
=0ADear May Abdelgani,
=0A
=0AThe memory used on ADF is= irrelevant for your purpose. In fact ADF will=0Ause memory automatically a= s it needs to. Since ADF does not need to be=0Adirectly interfaced with NBO= in the same way Gaussian does for some=0Aspecific jobs like NCS and the li= ke, the only thing you need is a=0AFILE47 and NBO will run self-sufficientl= y.
=0A
=0ASince the NBO 3.0 version is very old, you'll need to recom= pile the=0Aprogram to allocate a larger memory, since in 1990 the use of me= mory=0Awas very modest.
=0A
=0AHave you tried using my precompiled bi= nary for Windows ? I remember=0Aincreasing the MEMORY key to a higher value= when I compiled it:
=0A
=0Ahttp://cqb.fc.ul.pt/intheochem/nuno/data/gennbo.zip
= =0A
=0ACheers,
=0ANuno
=0A
=0A
=0A
-- 
Nuno A. G. Bandeira, AMRSC  
Laboratoire de Chimie LR6
Ecol=
e Normale Superieure de Lyon
46, Allee d'Italie
69364 Lyon Cedex 07 -=
 France 
http://cqb.fc.ul.pt/in=
theochem/nuno/
--

=0A =0A