From owner-chemistry@ccl.net Fri Dec 31 06:30:01 2010 From: "Shirin Seifert shirin.seifert[A]gmail.com" To: CCL Subject: CCL:G: G09 Memory Message-Id: <-43474-101231062848-24947-2JdGlvhphhFByyZDIPJH4g###server.ccl.net> X-Original-From: Shirin Seifert Content-Type: multipart/alternative; boundary=0016e64c3e3c9a5d1a0498b31a08 Date: Fri, 31 Dec 2010 14:58:39 +0330 MIME-Version: 1.0 Sent to CCL by: Shirin Seifert [shirin.seifert _ gmail.com] --0016e64c3e3c9a5d1a0498b31a08 Content-Type: text/plain; charset=ISO-8859-1 Dear CCL members, Should the memory amount set with %mem be physically installed on the system? or the program uses scratch hard disk when enough memory is not available? Does gaussian 09 need a large amount of RAM ? Thank you for your help beforehand. --0016e64c3e3c9a5d1a0498b31a08 Content-Type: text/html; charset=ISO-8859-1 Dear CCL members,
Should the memory amount set with %mem be physically installed on the system? or the program uses scratch hard disk when enough memory is not available?
Does gaussian 09 need a large amount of RAM ?

Thank you for your help beforehand.
--0016e64c3e3c9a5d1a0498b31a08-- From owner-chemistry@ccl.net Fri Dec 31 07:50:00 2010 From: "Jean Jules FIFEN julesfifen a gmail.com" To: CCL Subject: CCL:G: G09 Memory Message-Id: <-43475-101231074914-27303-76LhEpaB9XqRzp7YFwl1Gw * server.ccl.net> X-Original-From: Jean Jules FIFEN Content-Type: multipart/alternative; boundary=90e6ba4fbd9c2d7a050498b43ac1 Date: Fri, 31 Dec 2010 13:49:04 +0100 MIME-Version: 1.0 Sent to CCL by: Jean Jules FIFEN [julesfifen**gmail.com] --90e6ba4fbd9c2d7a050498b43ac1 Content-Type: text/plain; charset=ISO-8859-1 %mem set in the input file override the value set in the defaut.route file and tell to the program that, the maximum memory to be used to conduct the related job is the specified value. Of course, the value specified should be less than the physical memory installed in the computer. Program can also use scratch disk when enough memory is not available, depending on the key words specified in the input file. For example (see the section relevant to SCF in the gaussian manual), *SCF=Direct* Requests a direct SCF calculation, in which the two-electron integrals are recomputed as needed. This is the default SCF procedure in Gaussian. This is possible for all available methods, except for MCSCF second derivatives and anything using complex orbitals. *SCF=InCore* Insists that the SCF be performed storing the full integral list in memory. This is done automatically in a direct SCF calculation if sufficient memory is available. *SCF=InCore* is available to force in-core storage or abort the job if not enough is available. *NoInCore* prohibits the use of the in-core procedure, for both the SCF and CPHF. *SCF=Conventional* The two-electron integrals are stored on disk and read-in each SCF iteration. *NoDirect* is a synonym for *Conventional*. In gaussian 09, they are new algorithms that make the software to provide state-of-the-art performance in single CPU, multiprocessor/multicore and cluster/network computing environments. So, in gaussian 09, you don't need a large amount of RAM. In this latest version of the software, you could need less than a quater of the memory which was necessary in the later version. Best regards, On 31 December 2010 12:28, Shirin Seifert shirin.seifert[A]gmail.com < owner-chemistry|a|ccl.net> wrote: > Dear CCL members, > Should the memory amount set with %mem be physically installed on the > system? or the program uses scratch hard disk when enough memory is not > available? > Does gaussian 09 need a large amount of RAM ? > > Thank you for your help beforehand. > -- J. Jules. --90e6ba4fbd9c2d7a050498b43ac1 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
%mem set in the input file override the value set in the d= efaut.route file and tell to the program that, the maximum memory to be use= d to conduct the related job is the specified value. Of course, the value s= pecified should be less than the physical memory installed in the computer.= Program can also use scratch disk when enough memory is not available, dep= ending on the key words specified in the input file. For example (see the s= ection relevant to SCF in the gaussian manual),

SCF=3DDirect
Requests a direct SCF calculation, in which the two-electron integrals=20 are recomputed as needed. This is the default SCF procedure in Gaussian. This is possible for all available methods, except for MCSCF second=20 derivatives and anything using complex orbitals.

SCF=3DInCore
Insists that the SCF be performed storing the full integral list in=20 memory. This is done automatically in a direct SCF calculation if=20 sufficient memory is available. SCF=3DInCore<= /font> is available to force in-core storage or abort the job if no= t enough is available. NoInCore prohi= bits the use of the in-core procedure, for both the SCF and CPHF.

SCF=3DConventional
The two-electron integrals are stored on disk and read-in each SCF iteratio= n. NoDirect is a synonym for Conventional.

In gaussian 09, they= are new algorithms that make the software to provide state-of-the-art perf= ormance in single CPU,=20 multiprocessor/multicore and cluster/network computing environments. So, in= gaussian 09, you don't need a large amount of RAM. In this latest vers= ion of the software, you could need less than a quater of the memory which = was necessary in the later version.=A0

Best regards,



On 31 December 2= 010 12:28, Shirin Seifert shirin.seifert[A]gma= il.com <owner-chemistry|a|ccl.net> wrote:
Dear CCL members,=
Should the memory amount set with %mem be physically installed on the s= ystem? or the program uses scratch hard disk when enough memory is not avai= lable?
Does gaussian 09 need a large amount of RAM ?

Thank you for your help beforehand.



--
J. Jul= es.

--90e6ba4fbd9c2d7a050498b43ac1-- From owner-chemistry@ccl.net Fri Dec 31 08:27:00 2010 From: "janaki Janaki NIMMALURI janaki.nimmaluri/a\gmail.com" To: CCL Subject: CCL:G: charge transfer integral using gaussian Message-Id: <-43476-101230232759-15010-LIzQZ9gGjW5S0COJ3mSQJQ^server.ccl.net> X-Original-From: "janaki Janaki NIMMALURI" Date: Thu, 30 Dec 2010 23:27:58 -0500 Sent to CCL by: "janaki Janaki NIMMALURI" [janaki.nimmaluri!^!gmail.com] Dear All Any one knows how to calculate charge transfer integral using Gaussian software ? Janaki IICT, Tarnaka janaki.nimmaluri||gmail.com From owner-chemistry@ccl.net Fri Dec 31 09:02:00 2010 From: "Soren Eustis soren]~[env.ethz.ch" To: CCL Subject: CCL:G: CASSCF Memory Requirements Message-Id: <-43477-101231041140-16669-l83xR0quMRdR1i/T7VXnyQ#,#server.ccl.net> X-Original-From: "Soren Eustis" Date: Fri, 31 Dec 2010 04:11:39 -0500 Sent to CCL by: "Soren Eustis" [soren+*+env.ethz.ch] Greetings. I am trying to do a CASSCF(6,6) conical optimization of a medium sized molecule. Using the 6-31++G basis set, I end up with 350 basis functions. This is y first foray into CASSCF on Gaussian, and I feel that I must be making an error because the job always halts with a not enough memory error. I have tried increasing up to 8gb per processor (!) running 4 processors. This cannot be correct! I was being frugal by choosing a (6,6) active space, yet I am still running out of resources. I was unable to find a good discussion of casscf memory issues, so I am posting my question here. I would greatly appreciate some help with this. Abridged input and output below. Regards, Soren Eustis ETH - Zurich ************************************* Gaussian 09: AM64L-G09RevA.02 11-Jun-2009 31-Dec-2010 ****************************************** %chk=CASSCFConical.chk %mem=32GB %nprocshared=8 Will use up to 8 processors via shared memory. Default route: MaxDisk=2GB ---------------------------------------------------------------------- # opt(conical) casscf(6,6,slaterdet,nroot=2)/6-31++g scrf=(iefpcm,solv ent=water) guess=save pop=savenlmo geom=connectivity **** electronic state of the initial guess is 1-A. Out-of-memory error in routine OMatEl (IEnd= 4294966401 MxCore= 4294966296) Use %mem=4097MW to provide the minimum amount of memory required to complete this step. Error termination via Lnk1e in /cluster/apps/gaussian/g09/l405.exe at Fri Dec 31 06:07:36 2010. Job cpu time: 0 days 0 hours 0 minutes 19.1 seconds. File lengths (MBytes): RWF= 89 Int= 0 D2E= 0 Chk= 1 Scr= 1 From owner-chemistry@ccl.net Fri Dec 31 09:37:00 2010 From: "janaki JANAKI NIMMALURI janaki.nimmaluri(0)gmail.com" To: CCL Subject: CCL:G: charge transfer integral calculation using gaussian Message-Id: <-43478-101230234731-10729-XunOmlIblBAHoklGfeC3+g]~[server.ccl.net> X-Original-From: "janaki JANAKI NIMMALURI" Date: Thu, 30 Dec 2010 23:47:30 -0500 Sent to CCL by: "janaki JANAKI NIMMALURI" [janaki.nimmaluri#gmail.com] Dear All Any one knows how to calculate charge transfer integral using gaussian software ? Janaki IICT From owner-chemistry@ccl.net Fri Dec 31 10:11:00 2010 From: "Shirin Seifert shirin.seifert,,gmail.com" To: CCL Subject: CCL:G: G09 Memory Message-Id: <-43479-101231091907-14769-qg8k9Ry9dySwVVTKSBKMWA**server.ccl.net> X-Original-From: Shirin Seifert Content-Type: multipart/alternative; boundary=0016e6d7eebcb2f01d0498b57b8d Date: Fri, 31 Dec 2010 17:48:58 +0330 MIME-Version: 1.0 Sent to CCL by: Shirin Seifert [shirin.seifert(_)gmail.com] --0016e6d7eebcb2f01d0498b57b8d Content-Type: text/plain; charset=ISO-8859-1 Thank you very much Dr. Jules, When I start a CASSCF calculation using Gaussian 09 I get the message : use %mem=127MW .... I have only 6GByte memory installed on my system. I set %mem but still I get a similar error message with different memory requirements . Gausian 09 is on windows 2003 server (64bit) Do you know how to solve this problem? Best regards, SS On Fri, Dec 31, 2010 at 4:19 PM, Jean Jules FIFEN julesfifen a gmail.com < owner-chemistry _ ccl.net> wrote: > %mem set in the input file override the value set in the defaut.route file > and tell to the program that, the maximum memory to be used to conduct the > related job is the specified value. Of course, the value specified should be > less than the physical memory installed in the computer. Program can also > use scratch disk when enough memory is not available, depending on the key > words specified in the input file. For example (see the section relevant to > SCF in the gaussian manual), > > *SCF=Direct* > Requests a direct SCF calculation, in which the two-electron integrals are > recomputed as needed. This is the default SCF procedure in Gaussian. This is > possible for all available methods, except for MCSCF second derivatives and > anything using complex orbitals. > > *SCF=InCore* > Insists that the SCF be performed storing the full integral list in memory. > This is done automatically in a direct SCF calculation if sufficient memory > is available. *SCF=InCore* is available to force in-core storage or abort > the job if not enough is available. *NoInCore* prohibits the use of the > in-core procedure, for both the SCF and CPHF. > > *SCF=Conventional* > The two-electron integrals are stored on disk and read-in each SCF > iteration. *NoDirect* is a synonym for *Conventional*. > > In gaussian 09, they are new algorithms that make the software to provide > state-of-the-art performance in single CPU, multiprocessor/multicore and > cluster/network computing environments. So, in gaussian 09, you don't need a > large amount of RAM. In this latest version of the software, you could need > less than a quater of the memory which was necessary in the later version. > > Best regards, > > > On 31 December 2010 12:28, Shirin Seifert shirin.seifert[A]gmail.com < > owner-chemistry!^!ccl.net > wrote: > >> Dear CCL members, >> Should the memory amount set with %mem be physically installed on the >> system? or the program uses scratch hard disk when enough memory is not >> available? >> Does gaussian 09 need a large amount of RAM ? >> >> Thank you for your help beforehand. >> > > > > -- > J. Jules. > > --0016e6d7eebcb2f01d0498b57b8d Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Thank you very much Dr. Jules,
When I start a CASSCF calculation using G= aussian 09 I get the message :
use %mem=3D127MW ....
I have only 6GBy= te memory installed on my system. I set %mem but still I get a similar erro= r message with different memory requirements .
Gausian 09 is on windows 2003 server (64bit)

Do you know how to solv= e this problem?

Best regards,
SS

On Fri, Dec 31, 2010 at 4:19 PM, Jean Jules FIFEN julesfifen a gmail.com <owner-chemistry _ ccl.net> wrote:
= %mem set in the input file override the value set in the defaut.route file = and tell to the program that, the maximum memory to be used to conduct the = related job is the specified value. Of course, the value specified should b= e less than the physical memory installed in the computer. Program can also= use scratch disk when enough memory is not available, depending on the key= words specified in the input file. For example (see the section relevant t= o SCF in the gaussian manual),

SCF=3DDirect
Requests a direct SCF calculation, in which the two-electron integrals=20 are recomputed as needed. This is the default SCF procedure in Gaussian. This is possible for all available methods, except for MCSCF second=20 derivatives and anything using complex orbitals.

SCF=3DInCore
Insists that the SCF be performed storing the full integral list in=20 memory. This is done automatically in a direct SCF calculation if=20 sufficient memory is available. SCF=3DInCore<= /font> is available to force in-core storage or abort the job if no= t enough is available. NoInCore prohi= bits the use of the in-core procedure, for both the SCF and CPHF.

SCF=3DConventional
The two-electron integrals are stored on disk and read-in each SCF iteratio= n. NoDirect is a synonym for Conventional.

In gaussian 09, they= are new algorithms that make the software to provide state-of-the-art perf= ormance in single CPU,=20 multiprocessor/multicore and cluster/network computing environments. So, in= gaussian 09, you don't need a large amount of RAM. In this latest vers= ion of the software, you could need less than a quater of the memory which = was necessary in the later version.=A0

Best regards,



On 31 December 2010 12:28, Shirin Seifert shirin.seifert[= A]gmail.com <owner-chemistry!^!ccl.net> wrote:
Dear CCL members,=
Should the memory amount set with %mem be physically installed on the s= ystem? or the program uses scratch hard disk when enough memory is not avai= lable?
Does gaussian 09 need a large amount of RAM ?

Thank you for your help beforehand.



--
J. Jules.


--0016e6d7eebcb2f01d0498b57b8d-- From owner-chemistry@ccl.net Fri Dec 31 10:46:00 2010 From: "Herbert Fruchtl herbert.fruchtl[#]st-andrews.ac.uk" To: CCL Subject: CCL:G: G09 Memory Message-Id: <-43480-101231101033-13771-zgReJO73BQzQgQHuCWFWkQ(~)server.ccl.net> X-Original-From: Herbert Fruchtl Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Fri, 31 Dec 2010 15:10:12 +0000 MIME-Version: 1.0 Sent to CCL by: Herbert Fruchtl [herbert.fruchtl]^[st-andrews.ac.uk] The executable sees no difference between physical and virtual memory, so in theory you can use RAM + swap. In practice, it is nearly always a bad idea to use swap space. It can slow your calculation down by orders of magnitude. How much memory you need depends on the type of calculation. HF and DFT energy and gradient are implemented direct by default, so they don't need much. I have even seen it getting slower if given more memory (this was with an older version of Gaussian; no idea if it's still the case.). If you do frequency calculations or post-HF wavefunction methods (MP2, CCSD(T),...), you need more. If you don't have it, the internal management of semidirect calculations (via the number of basis functions per pass) is to be preferred over letting the OS do it via swapping. HTH, Herbert Shirin Seifert shirin.seifert[A]gmail.com wrote: > Dear CCL members, > Should the memory amount set with %mem be physically installed on the > system? or the program uses scratch hard disk when enough memory is not > available? > Does gaussian 09 need a large amount of RAM ? > > Thank you for your help beforehand. -- Herbert Fruchtl Senior Scientific Computing Officer School of Chemistry, School of Mathematics and Statistics University of St Andrews -- The University of St Andrews is a charity registered in Scotland: No SC013532 From owner-chemistry@ccl.net Fri Dec 31 11:21:00 2010 From: "eurisco1#pochta.ru" To: CCL Subject: CCL:G: G09 Memory Message-Id: <-43481-101231081100-17365-rFdwrv37CCmUMecNbYd9AQ]~[server.ccl.net> X-Original-From: Content-Type: multipart/alternative; boundary="----=_NextPart_000_0013_01CBA905.4DEB2DA0" Date: Fri, 31 Dec 2010 16:10:55 +0300 MIME-Version: 1.0 Sent to CCL by: [eurisco1,,pochta.ru] ]rn  qnnayemhe hg meqjnk|jhu w`qrei b tnpl`re MIME. ------=_NextPart_000_0013_01CBA905.4DEB2DA0 Content-Type: text/plain; charset="ISO-8859-1" Content-Transfer-Encoding: quoted-printable Dear Shirin Seifert , >Should the memory amount set with %mem be physically installed=20 No, secure amount for %mem is approx. 90% (I would suggest to look on = soft limit assigned for the installed OS). If %mem > physical RAM, memory allocation failure will be produced. >Does gaussian 09 need a large amount of RAM ? It depends on method/basis + system under the investigation. Happy new year with happy computing. :-) Sincerely, Ol Ga > From: Shirin Seifert shirin.seifert[A]gmail.com=20 Sent: Friday, December 31, 2010 2:28 PM To: Ga, Ol =20 Subject: CCL:G: G09 Memory Dear CCL members, Should the memory amount set with %mem be physically installed on the = system? or the program uses scratch hard disk when enough memory is not = available? Does gaussian 09 need a large amount of RAM ? Thank you for your help beforehand. ------=_NextPart_000_0013_01CBA905.4DEB2DA0 Content-Type: text/html; charset="ISO-8859-1" Content-Transfer-Encoding: quoted-printable
Dear Shirin Seifert ,
 
>Should the memory amount set with %mem be physically installed =
No, secure amount for %mem is approx. 90% (I would suggest to look = on soft=20 limit assigned for the installed OS).
If %mem > physical RAM, memory allocation failure will be=20 produced.
 
>Does gaussian 09 need a large amount of RAM ?

It depends = on=20 method/basis + system under the investigation.
 
Happy new year with happy computing.  :-)
 
Sincerely,
Ol Ga
 
 
 
 
Sent: Friday, December 31, 2010 2:28 PM
Subject: CCL:G: G09 Memory
 
Dear=20 CCL members,
Should the memory amount set with %mem be physically = installed=20 on the system? or the program uses scratch hard disk when enough memory = is not=20 available?
Does gaussian 09 need a large amount of RAM ?

Thank = you for=20 your help beforehand.
------=_NextPart_000_0013_01CBA905.4DEB2DA0-- From owner-chemistry@ccl.net Fri Dec 31 11:56:00 2010 From: "morteza moghimi m.moghimi.w(~)gmail.com" To: CCL Subject: CCL: gaussian polarizability: units Message-Id: <-43482-101231101815-21718-iyacllJWk5TDNUsafFq9BA-x-server.ccl.net> X-Original-From: "morteza moghimi" Date: Fri, 31 Dec 2010 10:18:13 -0500 Sent to CCL by: "morteza moghimi" [m.moghimi.w]_[gmail.com] Dear CCL users, I want to know what is polarizability unit in G09? Thanks in advance. morteza From owner-chemistry@ccl.net Fri Dec 31 12:31:01 2010 From: "eurisco1. .. .pochta.ru" To: CCL Subject: CCL:G: CASSCF Memory Requirements Message-Id: <-43483-101231105016-22334-hiLbiPL/uBfX6snktFTInw .. server.ccl.net> X-Original-From: Content-Transfer-Encoding: 8bit Content-Type: text/plain; format=flowed; charset="koi8-r"; reply-type=original Date: Fri, 31 Dec 2010 18:50:08 +0300 MIME-Version: 1.0 Sent to CCL by: [eurisco1_+_pochta.ru] Dear Soren Eustis, If you try %mem=4097MW, will it change something? And two comments about a part about your input section " casscf(6,6,slaterdet,nroot=2)/6-31++g " If Opt(conical), you don't need a root counter in casscf group of keywords. Basis set 6-31++g definition seems to be slightly not balanced. I would suggest to change it. Sincerely, Ol Ga -----éÓÈÏÄÎÏÅ ÓÏÏÂÝÅÎÉÅ----- > From: Soren Eustis soren]~[env.ethz.ch Sent: Friday, December 31, 2010 12:11 PM To: Ga, Ol Subject: CCL:G: CASSCF Memory Requirements Sent to CCL by: "Soren Eustis" [soren+*+env.ethz.ch] Greetings. I am trying to do a CASSCF(6,6) conical optimization of a medium sized molecule. Using the 6-31++G basis set, I end up with 350 basis functions. This is y first foray into CASSCF on Gaussian, and I feel that I must be making an error because the job always halts with a not enough memory error. I have tried increasing up to 8gb per processor (!) running 4 processors. This cannot be correct! I was being frugal by choosing a (6,6) active space, yet I am still running out of resources. I was unable to find a good discussion of casscf memory issues, so I am posting my question here. I would greatly appreciate some help with this. Abridged input and output below. Regards, Soren Eustis ETH - Zurich ************************************* Gaussian 09: AM64L-G09RevA.02 11-Jun-2009 31-Dec-2010 ****************************************** %chk=CASSCFConical.chk %mem=32GB %nprocshared=8 Will use up to 8 processors via shared memory. Default route: MaxDisk=2GB ---------------------------------------------------------------------- # opt(conical) casscf(6,6,slaterdet,nroot=2)/6-31++g scrf=(iefpcm,solv ent=water) guess=save pop=savenlmo geom=connectivity **** electronic state of the initial guess is 1-A. Out-of-memory error in routine OMatEl (IEnd= 4294966401 MxCore= 4294966296) Use %mem=4097MW to provide the minimum amount of memory required to complete this step. Error termination via Lnk1e in /cluster/apps/gaussian/g09/l405.exe at Fri Dec 31 06:07:36 2010. Job cpu time: 0 days 0 hours 0 minutes 19.1 seconds. File lengths (MBytes): RWF= 89 Int= 0 D2E= 0 Chk= 1 Scr= 1 From owner-chemistry@ccl.net Fri Dec 31 13:06:00 2010 From: "Jean Jules FIFEN julesfifen===gmail.com" To: CCL Subject: CCL:G: CASSCF Memory Requirements Message-Id: <-43484-101231110420-2910-FePb7F7dQfjC0zgODhJWkw^server.ccl.net> X-Original-From: Jean Jules FIFEN Content-Type: multipart/alternative; boundary=90e6ba53a9f4d365620498b6f31a Date: Fri, 31 Dec 2010 17:04:08 +0100 MIME-Version: 1.0 Sent to CCL by: Jean Jules FIFEN [julesfifen(a)gmail.com] --90e6ba53a9f4d365620498b6f31a Content-Type: text/plain; charset=ISO-8859-1 Dear Soren Eustis, Reading the error message, I think you have not provided sufficient memory required by the job. The job required at least 33GB of RAM memory. So, specified it by %mem=33GB. If you do not have sufficient physical memory, you should lower the level of computation either by reducing the number of basis functions or by freezing more orbitals in CASSCF procedure. Best regards, On 31 December 2010 10:11, Soren Eustis soren]~[env.ethz.ch < owner-chemistry_+_ccl.net> wrote: > > Sent to CCL by: "Soren Eustis" [soren+*+env.ethz.ch] > Greetings. I am trying to do a CASSCF(6,6) conical optimization of a > medium sized molecule. Using the 6-31++G basis set, I end up with 350 basis > functions. This is y first foray into CASSCF on Gaussian, and I feel that I > must be making an error because the job always halts with a not enough > memory error. I have tried increasing up to 8gb per processor (!) running 4 > processors. This cannot be correct! I was being frugal by choosing a (6,6) > active space, yet I am still running out of resources. I was unable to find > a good discussion of casscf memory issues, so I am posting my question here. > I would greatly appreciate some help with this. Abridged input and output > below. > > Regards, > > Soren Eustis > ETH - Zurich > > ************************************* > Gaussian 09: AM64L-G09RevA.02 11-Jun-2009 > 31-Dec-2010 > ****************************************** > %chk=CASSCFConical.chk > %mem=32GB > %nprocshared=8 > Will use up to 8 processors via shared memory. > Default route: MaxDisk=2GB > ---------------------------------------------------------------------- > # opt(conical) casscf(6,6,slaterdet,nroot=2)/6-31++g scrf=(iefpcm,solv > ent=water) guess=save pop=savenlmo geom=connectivity > > > **** > > electronic state of the initial guess is 1-A. > Out-of-memory error in routine OMatEl (IEnd= 4294966401 MxCore= > 4294966296) > Use %mem=4097MW to provide the minimum amount of memory required to > complete this step. > Error termination via Lnk1e in /cluster/apps/gaussian/g09/l405.exe at Fri > Dec 31 06:07:36 2010. > Job cpu time: 0 days 0 hours 0 minutes 19.1 seconds. > File lengths (MBytes): RWF= 89 Int= 0 D2E= 0 Chk= 1 > Scr= 1> > > -- J. Jules. --90e6ba53a9f4d365620498b6f31a Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Dear Soren Eustis,
Reading the error message, I think y= ou have not provided sufficient memory required by the job. The job require= d at least 33GB of RAM memory. So, specified it by %mem=3D33GB. If you do n= ot have sufficient physical memory, you should lower the level of computati= on either by reducing the number of basis functions or by freezing more orb= itals in CASSCF procedure.

Best regards,

On 31 December 2010 10:= 11, Soren Eustis soren]~[env.ethz.ch <owner-chemist= ry_+_ccl.net> wrote:

Sent to CCL by: "Soren =A0Eustis" [soren+*+env.ethz.ch]
Greetings. =A0I am trying to do a CASSCF(6,6) conical optimization of a med= ium sized molecule. =A0Using the 6-31++G basis set, I end up with 350 basis= functions. =A0This is y first foray into CASSCF on Gaussian, and I feel th= at I must be making an error because the job always halts with a not enough= memory error. =A0I have tried increasing up to 8gb per processor (!) runni= ng 4 processors. =A0This cannot be correct! =A0I was being frugal by choosi= ng a (6,6) active space, yet I am still running out of resources. =A0I was = unable to find a good discussion of casscf memory issues, so I am posting m= y question here. I would greatly appreciate some help with this. =A0Abridge= d input and output below.

Regards,

Soren Eustis
ETH - Zurich

*************************************
=A0Gaussian 09: =A0AM64L-G09RevA.02 11-Jun-2009
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A031-Dec-2010
=A0******************************************
=A0%chk=3DCASSCFConical.chk
=A0%mem=3D32GB
=A0%nprocshared=3D8
=A0Will use up to =A0 =A08 processors via shared memory.
=A0Default route: =A0MaxDisk=3D2GB
=A0---------------------------------------------------------------------- =A0# opt(conical) casscf(6,6,slaterdet,nroot=3D2)/6-31++g scrf=3D(iefpcm,so= lv
=A0ent=3Dwater) guess=3Dsave pop=3Dsavenlmo geom=3Dconnectivity


****

electronic state of the initial guess is 1-A.
=A0Out-of-memory error in routine OMatEl (IEnd=3D =A0 =A04294966401 MxCore= =3D =A0 =A04294966296)
=A0Use %mem=3D4097MW to provide the minimum amount of memory required to co= mplete this step.
=A0Error termination via Lnk1e in /cluster/apps/gaussian/g09/l405.exe at Fr= i Dec 31 06:07:36 2010.
=A0Job cpu time: =A00 days =A00 hours =A00 minutes 19.1 seconds.
=A0File lengths (MBytes): =A0RWF=3D =A0 =A0 89 Int=3D =A0 =A0 =A00 D2E=3D = =A0 =A0 =A00 Chk=3D =A0 =A0 =A01 Scr=3D =A0 =A0 =A01



-=3D This is automatically added to each message by the mailing script =3D-=
E-mail to subscribers: CHEMISTRY_+_ccl.n= et or use:
=A0 =A0 =A0http://www.ccl.net/cgi-bin/ccl/send_ccl_message

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Before posting, check wait time at: http://www.ccl.net

Job: http://www.ccl.n= et/jobs
Conferences: http://server.ccl.net/chemistry/announcements/co= nferences/

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RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/





--
J. Jul= es.

--90e6ba53a9f4d365620498b6f31a-- From owner-chemistry@ccl.net Fri Dec 31 13:41:00 2010 From: "i.nick%mail.ru" To: CCL Subject: CCL:G: CASSCF Memory Requirements Message-Id: <-43485-101231110929-8117-ZybRhjhzkf1PcfbBeBGiIw|,|server.ccl.net> X-Original-From: i.nick . mail.ru Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=windows-1251 Date: Fri, 31 Dec 2010 19:09:17 +0300 MIME-Version: 1.0 Sent to CCL by: i.nick+*+mail.ru Hello, change this line "Default route: MaxDisk=2GB" for at least "MaxDisk=32Gb", because it`s a value to rest data during calculation on hdd and casscf, however, exating for free space. Cheers and Happy New Year! > Sent to CCL by: "Soren Eustis" [soren+*+env.ethz.ch] > Greetings. I am trying to do a CASSCF(6,6) conical optimization of > a medium sized molecule. Using the 6-31++G basis set, I end up with > 350 basis functions. This is y first foray into CASSCF on Gaussian, > and I feel that I must be making an error because the job always > halts with a not enough memory error. I have tried increasing up to > 8gb per processor (!) running 4 processors. This cannot be correct! > I was being frugal by choosing a (6,6) active space, yet I am still > running out of resources. I was unable to find a good discussion of > casscf memory issues, so I am posting my question here. I would > greatly appreciate some help with this. Abridged input and output below. -- Ñ óâàæåíèåì, i mailto:i.nick(_)mail.ru From owner-chemistry@ccl.net Fri Dec 31 14:16:00 2010 From: "i.nick(0)mail.ru" To: CCL Subject: CCL: G09 Memory Message-Id: <-43486-101231111402-12781-ZopWONESH4AIW/RXcVJ0FQ+/-server.ccl.net> X-Original-From: i.nick]_[mail.ru Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=iso-8859-1 Date: Fri, 31 Dec 2010 19:13:53 +0300 MIME-Version: 1.0 Sent to CCL by: i.nick.^^.mail.ru Re: CCL:G: G09 Memory 127MW is  = about 1 GB, and you have 6, so it`s likely to set more. Also check option "= MaxDisk=3D..." (in Default.Route or in executing file)and set 16-32Gb here.=  

--=  
С уважением,
 i                   &nbs= p;      mailto:i.nick^^mail.ru From owner-chemistry@ccl.net Fri Dec 31 14:51:01 2010 From: "Jean Jules FIFEN julesfifen{:}gmail.com" To: CCL Subject: CCL:G: G09 Memory Message-Id: <-43487-101231112444-24815-862VEDOYFbUERS9ntaaudQ{:}server.ccl.net> X-Original-From: Jean Jules FIFEN Content-Type: multipart/alternative; boundary=0015175cb6f2e6993b0498b73ca2 Date: Fri, 31 Dec 2010 17:24:34 +0100 MIME-Version: 1.0 Sent to CCL by: Jean Jules FIFEN [julesfifen]_[gmail.com] --0015175cb6f2e6993b0498b73ca2 Content-Type: text/plain; charset=ISO-8859-1 Staying only in the portion of message error you posted, I can say that, you have sufficient memory installed to run this job. However, I am not sure that you have sufficient available memory, since a part of the RAM memory is used by others softwares running or installed in your computer. As you use Windows OS, first try to check the available memory. The other thing you can do is to send to us the full contains of the errors messages you obtained successively with the first lines of the related inputs. Best regards, On 31 December 2010 15:18, Shirin Seifert shirin.seifert,,gmail.com < owner-chemistry_-_ccl.net> wrote: > Thank you very much Dr. Jules, > When I start a CASSCF calculation using Gaussian 09 I get the message : > use %mem=127MW .... > I have only 6GByte memory installed on my system. I set %mem but still I > get a similar error message with different memory requirements . > Gausian 09 is on windows 2003 server (64bit) > > Do you know how to solve this problem? > > Best regards, > SS > > > On Fri, Dec 31, 2010 at 4:19 PM, Jean Jules FIFEN julesfifen a gmail.com < > owner-chemistry.:.ccl.net> wrote: > >> %mem set in the input file override the value set in the defaut.route file >> and tell to the program that, the maximum memory to be used to conduct the >> related job is the specified value. Of course, the value specified should be >> less than the physical memory installed in the computer. Program can also >> use scratch disk when enough memory is not available, depending on the key >> words specified in the input file. For example (see the section relevant to >> SCF in the gaussian manual), >> >> *SCF=Direct* >> Requests a direct SCF calculation, in which the two-electron integrals are >> recomputed as needed. This is the default SCF procedure in Gaussian. This is >> possible for all available methods, except for MCSCF second derivatives and >> anything using complex orbitals. >> >> *SCF=InCore* >> Insists that the SCF be performed storing the full integral list in >> memory. This is done automatically in a direct SCF calculation if sufficient >> memory is available. *SCF=InCore* is available to force in-core storage >> or abort the job if not enough is available. *NoInCore* prohibits the use >> of the in-core procedure, for both the SCF and CPHF. >> >> *SCF=Conventional* >> The two-electron integrals are stored on disk and read-in each SCF >> iteration. *NoDirect* is a synonym for *Conventional*. >> >> In gaussian 09, they are new algorithms that make the software to provide >> state-of-the-art performance in single CPU, multiprocessor/multicore and >> cluster/network computing environments. So, in gaussian 09, you don't need a >> large amount of RAM. In this latest version of the software, you could need >> less than a quater of the memory which was necessary in the later version. >> >> Best regards, >> >> >> On 31 December 2010 12:28, Shirin Seifert shirin.seifert[A]gmail.com < >> owner-chemistry!^!ccl.net > wrote: >> >>> Dear CCL members, >>> Should the memory amount set with %mem be physically installed on the >>> system? or the program uses scratch hard disk when enough memory is not >>> available? >>> Does gaussian 09 need a large amount of RAM ? >>> >>> Thank you for your help beforehand. >>> >> >> >> >> -- >> J. Jules. >> >> > -- J. Jules. --0015175cb6f2e6993b0498b73ca2 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Staying only in the portion of message error you posted, I= can say that, you have sufficient memory installed to run this job. Howeve= r, I am not sure that you have sufficient available memory, since a part of= the RAM memory is used by others softwares running or installed in your co= mputer. As you use Windows OS, first try to check the available memory. The other thing you can do is to send to us the full contains of the errors= messages you obtained successively with the first lines of the related inp= uts.

Best regards,

On 31 December = 2010 15:18, Shirin Seifert shirin.seifert,,gma= il.com <owner-chemistry_-_ccl.net> wrote:
Thank you very mu= ch Dr. Jules,
When I start a CASSCF calculation using Gaussian 09 I get = the message :
use %mem=3D127MW ....
I have only 6GByte memory installed on my system. = I set %mem but still I get a similar error message with different memory re= quirements .
Gausian 09 is on windows 2003 server (64bit)

Do you know how to solv= e this problem?

Best regards,
SS


On Fri, Dec 31, 2010 at 4:19 PM, Jean J= ules FIFEN julesfifen a gmai= l.com <owner-chemistry.:.ccl.net> wrote:
= %mem set in the input file override the value set in the defaut.route file = and tell to the program that, the maximum memory to be used to conduct the = related job is the specified value. Of course, the value specified should b= e less than the physical memory installed in the computer. Program can also= use scratch disk when enough memory is not available, depending on the key= words specified in the input file. For example (see the section relevant t= o SCF in the gaussian manual),

SCF=3DDirect
Requests a direct SCF calculation, in which the two-electron integrals=20 are recomputed as needed. This is the default SCF procedure in Gaussian. This is possible for all available methods, except for MCSCF second=20 derivatives and anything using complex orbitals.

SCF=3DInCore
Insists that the SCF be performed storing the full integral list in=20 memory. This is done automatically in a direct SCF calculation if=20 sufficient memory is available. SCF=3DInCore<= /font> is available to force in-core storage or abort the job if no= t enough is available. NoInCore prohi= bits the use of the in-core procedure, for both the SCF and CPHF.

SCF=3DConventional
The two-electron integrals are stored on disk and read-in each SCF iteratio= n. NoDirect is a synonym for Conventional.

In gaussian 09, they= are new algorithms that make the software to provide state-of-the-art perf= ormance in single CPU,=20 multiprocessor/multicore and cluster/network computing environments. So, in= gaussian 09, you don't need a large amount of RAM. In this latest vers= ion of the software, you could need less than a quater of the memory which = was necessary in the later version.=A0

Best regards,



On 31 December 2010 12:28, Shirin Seifert shirin.seifert[A]gmail.com <owner-che= mistry!^!ccl.net> wrote:
Dear CCL members,=
Should the memory amount set with %mem be physically installed on the s= ystem? or the program uses scratch hard disk when enough memory is not avai= lable?
Does gaussian 09 need a large amount of RAM ?

Thank you for your help beforehand.



--
J. Jules.





--
J. Jules.

--0015175cb6f2e6993b0498b73ca2-- From owner-chemistry@ccl.net Fri Dec 31 15:42:00 2010 From: "Shirin Seifert shirin.seifert]-[gmail.com" To: CCL Subject: CCL: G09 Memory Message-Id: <-43488-101231153741-1429-jbt6CYuR7Vgm6wLysX0uOw##server.ccl.net> X-Original-From: Shirin Seifert Content-Type: multipart/alternative; boundary=00163642745f8bf3e70498bac5dc Date: Sat, 1 Jan 2011 00:07:32 +0330 MIME-Version: 1.0 Sent to CCL by: Shirin Seifert [shirin.seifert-.-gmail.com] --00163642745f8bf3e70498bac5dc Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Thank you. When I set more than 2GB memory the program terminates as if there is not such memory available! However I have 6GB memory installed On Fri, Dec 31, 2010 at 7:43 PM, i.nick(0)mail.ru wrote: > Sent to CCL by: i.nick..:..mail.ru > 127MW is about 1 GB, and you have 6, so it`s likely to set more. Also > check option "MaxDisk=3D..." (in Default.Route or in executing file)and s= et > 16-32Gb here. > > *-- > =D0=A1 =D1=83=D0=B2=D0=B0=D0=B6=D0=B5=D0=BD=D0=B8=D0=B5=D0=BC, > i mailto:i.nick+/-mail.ru * > - This is automatically added to each message by the mailing script - To > recover the email address of the author of the message, please change the > strange characters on the top line to the .:. sign. You can also look up th= e > X-Original-From: line in the mail header. E-mail to subscribers: > CHEMISTRY.:.ccl.net or use:= E-mail to administrators: > CHEMISTRY-REQUEST.:.ccl.net or useBefore posting, check wait > time at: http://www.ccl.netConferences: > http://server.ccl.net/chemistry/announcements/conferences/ Search > Messages: http://www.ccl.net/chemistry/searchccl/index.shtml If your mail > bounces from CCL with 5.7.1 error, check:= RTFI: > http://www.ccl.net/chemistry/aboutccl/instructions/ --00163642745f8bf3e70498bac5dc Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Thank you. When I set more than 2GB memory the program terminates as if the= re is not such memory available! However I have 6GB memory installed
On Fri, Dec 31, 2010 at 7:43 PM, i.nick(0)mail.ru <owner-chemistry.:.ccl.net> wrote:
Sent to CCL by: i.nick..:..mail.= ru
127MW i= s =C2=A0about 1 GB, and you have 6, so it`s likely to set more. Also check = option "MaxDisk=3D..." (in Default.Route or in executing file)and= set 16-32Gb here.=C2=A0

--=C2=A0
=D0=A1 =D1=83=D0=B2=D0=B0=D0=B6=D0=B5=D0=BD=D0=B8=D0=B5=D0=BC,
=C2=A0i =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0mailto:i.nick+/-mail.ru
- This is automatically added to each message by the mailing script -E-mail to subscribers: CHEMISTRY.:.ccl.net or use: http://www.ccl.net/cgi-bin/ccl/send_ccl_message E-mail to administrators: CHEMISTRY-REQUEST.:.ccl.net or use http://www.ccl.net/cgi-bin/ccl/send_ccl_message Subscribe/Unsubscribe:=20 http://www.ccl.net/chemistry/sub_unsub.shtml Before posting, check wait time at: http://www.ccl.net Job: http://www.ccl.n= et/jobs=20 Conferences: http://server.ccl.net/chemistry/announcements/co= nferences/ Search Messages: http://www.ccl.net/chemistry/searchccl/index.shtmlhttp://= www.ccl.net/spammers.txt RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/

--00163642745f8bf3e70498bac5dc-- From owner-chemistry@ccl.net Fri Dec 31 16:29:00 2010 From: "Shirin Seifert shirin.seifert|gmail.com" To: CCL Subject: CCL:G: G09 Memory Message-Id: <-43489-101231162804-15235-Q/A/JbvyybFHtaAGmt45jg*server.ccl.net> X-Original-From: Shirin Seifert Content-Type: multipart/alternative; boundary=20cf30267100a975290498bb7971 Date: Sat, 1 Jan 2011 00:57:54 +0330 MIME-Version: 1.0 Sent to CCL by: Shirin Seifert [shirin.seifert%%gmail.com] --20cf30267100a975290498bb7971 Content-Type: text/plain; charset=ISO-8859-1 Thanks, here is the complete error message: Out-of-memory error in routine OMatEl (IEnd= 33553462 MxCore= 33553432) Use %mem=33MW to provide the minimum amount of memory required to complete this step. The problem is that although I have installed 6GB RAM on my system I can not set more than about 2GB RAM using %Mem or setting it in Default.ROU file using -M- When I set more than about 2GB memory, the G09 program terminates without any error message in the output file. But the message "Severe Error message #2061 can't lock memory block for additional job list. I checked the available memory in task manager. More than 5GB memory was available. Thanks for your help. Regards, SS On Fri, Dec 31, 2010 at 7:54 PM, Jean Jules FIFEN julesfifen{:}gmail.com < owner-chemistry a ccl.net> wrote: > Staying only in the portion of message error you posted, I can say that, > you have sufficient memory installed to run this job. However, I am not sure > that you have sufficient available memory, since a part of the RAM memory is > used by others softwares running or installed in your computer. As you use > Windows OS, first try to check the available memory. > The other thing you can do is to send to us the full contains of the errors > messages you obtained successively with the first lines of the related > inputs. > > Best regards, > > On 31 December 2010 15:18, Shirin Seifert shirin.seifert,,gmail.com < > owner-chemistry][ccl.net> wrote: > >> Thank you very much Dr. Jules, >> When I start a CASSCF calculation using Gaussian 09 I get the message : >> use %mem=127MW .... >> I have only 6GByte memory installed on my system. I set %mem but still I >> get a similar error message with different memory requirements . >> Gausian 09 is on windows 2003 server (64bit) >> >> Do you know how to solve this problem? >> >> Best regards, >> SS >> >> >> On Fri, Dec 31, 2010 at 4:19 PM, Jean Jules FIFEN julesfifen a gmail.com >> wrote: >> >>> %mem set in the input file override the value set in the defaut.route >>> file and tell to the program that, the maximum memory to be used to conduct >>> the related job is the specified value. Of course, the value specified >>> should be less than the physical memory installed in the computer. Program >>> can also use scratch disk when enough memory is not available, depending on >>> the key words specified in the input file. For example (see the section >>> relevant to SCF in the gaussian manual), >>> >>> *SCF=Direct* >>> Requests a direct SCF calculation, in which the two-electron integrals >>> are recomputed as needed. This is the default SCF procedure in Gaussian. >>> This is possible for all available methods, except for MCSCF second >>> derivatives and anything using complex orbitals. >>> >>> *SCF=InCore* >>> Insists that the SCF be performed storing the full integral list in >>> memory. This is done automatically in a direct SCF calculation if sufficient >>> memory is available. *SCF=InCore* is available to force in-core storage >>> or abort the job if not enough is available. *NoInCore* prohibits the >>> use of the in-core procedure, for both the SCF and CPHF. >>> >>> *SCF=Conventional* >>> The two-electron integrals are stored on disk and read-in each SCF >>> iteration. *NoDirect* is a synonym for *Conventional*. >>> >>> In gaussian 09, they are new algorithms that make the software to provide >>> state-of-the-art performance in single CPU, multiprocessor/multicore and >>> cluster/network computing environments. So, in gaussian 09, you don't need a >>> large amount of RAM. In this latest version of the software, you could need >>> less than a quater of the memory which was necessary in the later version. >>> >>> Best regards, >>> >>> >>> On 31 December 2010 12:28, Shirin Seifert shirin.seifert[A]gmail.com < >>> owner-chemistry!^!ccl.net > wrote: >>> >>>> Dear CCL members, >>>> Should the memory amount set with %mem be physically installed on the >>>> system? or the program uses scratch hard disk when enough memory is not >>>> available? >>>> Does gaussian 09 need a large amount of RAM ? >>>> >>>> Thank you for your help beforehand. >>>> >>> >>> >>> >>> -- >>> J. Jules. >>> >>> >> > > > -- > J. Jules. > > --20cf30267100a975290498bb7971 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Thanks,
here is the complete error message:
Out-of-memory error in ro= utine OMatEl (IEnd=3D=A0=A0=A0=A0=A0 33553462 MxCore=3D=A0=A0=A0=A0=A0=20 33553432)
=A0Use %mem=3D33MW to provide the=20 minimum amount of memory required to complete this step.

The problem= is that although I have installed 6GB RAM on my system I can not set more = than about 2GB RAM using %Mem or setting it in Default.ROU file using -M- When I set more than about 2GB memory, the G09 program terminates without a= ny error message in the output file. But the message "Severe Error mes= sage #2061 can't lock memory block for additional job list.

I checked the available memory in task manager. More than 5GB memory was av= ailable.

Thanks for your help.
Regards,
SS

On Fri, Dec 31, 2010 at 7:54 PM, Jean Jules FIFEN julesfif= en{:}gmail.com <owner-chemistry a ccl.net> wrote:
= Staying only in the portion of message error you posted, I can say that, yo= u have sufficient memory installed to run this job. However, I am not sure = that you have sufficient available memory, since a part of the RAM memory i= s used by others softwares running or installed in your computer. As you us= e Windows OS, first try to check the available memory.
The other thing you can do is to send to us the full contains of the errors= messages you obtained successively with the first lines of the related inp= uts.

Best regards,

On 31 December 2010 15:18, Shirin Seifert shirin.seifert,,gmail.com <owner-chemistry][ccl= .net> wrote:
Thank you very much Dr. Jules,
When I start a CASSCF calculation= using Gaussian 09 I get the message :
use %mem=3D127MW ....
I have only 6GByte memory installed on my system. = I set %mem but still I get a similar error message with different memory re= quirements .
Gausian 09 is on windows 2003 server (64bit)

Do you know how to solv= e this problem?

Best regards,
SS

On Fri, Dec 31, 2010 at 4:19= PM, Jean Jules FIFEN julesfifen a gmail.com <owner-chemistry.:.ccl.net> wro= te:
%mem set in the input file override the value set i= n the defaut.route file and tell to the program that, the maximum memory to= be used to conduct the related job is the specified value. Of course, the = value specified should be less than the physical memory installed in the co= mputer. Program can also use scratch disk when enough memory is not availab= le, depending on the key words specified in the input file. For example (se= e the section relevant to SCF in the gaussian manual),

SCF=3DDirect
Requests a direct SCF calculation, in which the two-electron integrals=20 are recomputed as needed. This is the default SCF procedure in Gaussian. This is possible for all available methods, except for MCSCF second=20 derivatives and anything using complex orbitals.

SCF=3DInCore
Insists that the SCF be performed storing the full integral list in=20 memory. This is done automatically in a direct SCF calculation if=20 sufficient memory is available. SCF=3DInCore<= /font> is available to force in-core storage or abort the job if no= t enough is available. NoInCore prohi= bits the use of the in-core procedure, for both the SCF and CPHF.

SCF=3DConventional
The two-electron integrals are stored on disk and read-in each SCF iteratio= n. NoDirect is a synonym for Conventional.

In gaussian 09, they= are new algorithms that make the software to provide state-of-the-art perf= ormance in single CPU,=20 multiprocessor/multicore and cluster/network computing environments. So, in= gaussian 09, you don't need a large amount of RAM. In this latest vers= ion of the software, you could need less than a quater of the memory which = was necessary in the later version.=A0

Best regards,


On 31 December 2010 12:28, Shirin Seifert shir= in.seifert[A]gmail.com <= span dir=3D"ltr"><owner-chemistry!^!ccl.net> wrote:
Dear CCL members,=
Should the memory amount set with %mem be physically installed on the s= ystem? or the program uses scratch hard disk when enough memory is not avai= lable?
Does gaussian 09 need a large amount of RAM ?

Thank you for your help beforehand.



--
J. Jules.





--
J. Jules.


--20cf30267100a975290498bb7971-- From owner-chemistry@ccl.net Fri Dec 31 17:40:01 2010 From: "Dr. Daniel Glossman-Mitnik dglossman#gmail.com" To: CCL Subject: CCL:G: G09 Memory Message-Id: <-43490-101231172523-1112-HEchTXI1ow5fq8yfLINZtQ*o*server.ccl.net> X-Original-From: "Dr. Daniel Glossman-Mitnik" Content-Transfer-Encoding: 7bit Content-Type: multipart/alternative; boundary=Apple-Mail-1--152940274 Date: Fri, 31 Dec 2010 19:25:52 -0300 Mime-Version: 1.0 (iPad Mail 8C148) Sent to CCL by: "Dr. Daniel Glossman-Mitnik" [dglossman^gmail.com] --Apple-Mail-1--152940274 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=utf-8 Hi, If you are using the windows versi=C3=B3n of Gaussian, you cannot use more t= han 1700 Mb, even if you have more memory, because it is a 32 bit program (i= t does not matter if you are using a 64 bit versi=C3=B3n of Windows). Best regards, Daniel Enviado desde mi iPad El 31/12/2010, a las 17:37, "Shirin Seifert shirin.seifert]-[gmail.com" escribi=C3=B3: > Thank you. When I set more than 2GB memory the program terminates as if th= ere is not such memory available! However I have 6GB memory installed=20 >=20 > On Fri, Dec 31, 2010 at 7:43 PM, i.nick(0)mail.ru wrote: > Sent to CCL by: i.nick. * .mail.ru > 127MW is about 1 GB, and you have 6, so it`s likely to set more. Also che= ck option "MaxDisk=3D..." (in Default.Route or in executing file)and set 16-= 32Gb here.=20 >=20 > --=20 > =D0=A1 =D1=83=D0=B2=D0=B0=D0=B6=D0=B5=D0=BD=D0=B8=D0=B5=D0=BC, > i mailto:i.nick+/-mail.ru > - This is automatically added to each message by the mailing script -E-mai= l to subscribers: CHEMISTRY * ccl.net or use: http://www.ccl.net/cgi-bin/ccl= /send_ccl_message E-mail to administrators: CHEMISTRY-REQUEST * ccl.net or u= seht= tp://www.ccl.net/chemistry/sub_unsub.shtml Before posting, check wait time a= t: http://www.ccl.netConferences: http://serve= r.ccl.net/chemistry/announcements/conferences/ Search Messages: http://www.c= cl.net/chemistry/searchccl/index.shtmlhttp://www.ccl.net/spammers.txt RTFI: h= ttp://www.ccl.net/chemistry/aboutccl/instructions/ >=20 --Apple-Mail-1--152940274 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=utf-8
Hi,

If you are= using the windows versi=C3=B3n of Gaussian, you cannot use more than 1700 M= b, even if you have more memory, because it is a 32 bit program (it does not= matter if you are using a 64 bit versi=C3=B3n of Windows).

Best regards,

Daniel

Enviado desde m= i iPad

El 31/12/2010, a las 17:37, "Shirin Seifert shirin.seif= ert]-[gmail.com" <owner-chemis= try(~)ccl.net> escribi=C3=B3:

Thank you. When I set more than 2GB memory the program terminate= s as if there is not such memory available! However I have 6GB memory instal= led

On Fri, Dec 31, 2010 at 7:43 PM, i.ni= ck(0)mail.ru <= span dir=3D"ltr"><owner-chem= istry * ccl.net> wrote:
Sent to CCL by: i.nick. * .mail.ru
127MW is  a= bout 1 GB, and you have 6, so it`s likely to set more. Also check option "Ma= xDisk=3D..." (in Default.Route or in executing file)and set 16-32Gb here.&nb= sp;

-- 
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= --Apple-Mail-1--152940274-- From owner-chemistry@ccl.net Fri Dec 31 19:43:01 2010 From: "Emmanuel N. Koukaras koukaras[]physics.upatras.gr" To: CCL Subject: CCL:G: G09 Memory Message-Id: <-43491-101231182619-15150-a30U/1Kgv52VGUT1SV7jBQ=-=server.ccl.net> X-Original-From: "Emmanuel N. Koukaras" Content-Transfer-Encoding: 8bit Content-Type: text/html; charset=ISO-8859-7 Date: Sat, 01 Jan 2011 01:26:07 +0200 MIME-Version: 1.0 Sent to CCL by: "Emmanuel N. Koukaras" [koukaras/./physics.upatras.gr] Hello,
   you mentioned that you are working with the Windows version of Gaussian 09. The Windows version is a 32bit application. Regardless if you are running it in a 64bit Windows machine the maximum memory that it can theoretically allocate is 2 GB. See for instance: http://www.gaussian.com/g_prod/g09w.htm 
   Practically, I would suggest you use something like:
%mem=1350MB

Hope this helps.

Best wishes to all for the new year,
Emmanuel


On 31/12/2010 11:27 ìì, Shirin Seifert shirin.seifert|gmail.com wrote:
Thanks,
here is the complete error message:
Out-of-memory error in routine OMatEl (IEnd=      33553462 MxCore=      33553432)
 Use %mem=33MW to provide the minimum amount of memory required to complete this step.

The problem is that although I have installed 6GB RAM on my system I can not set more than about 2GB RAM using %Mem or setting it in Default.ROU file using -M-
When I set more than about 2GB memory, the G09 program terminates without any error message in the output file. But the message "Severe Error message #2061 can't lock memory block for additional job list.

I checked the available memory in task manager. More than 5GB memory was available.

Thanks for your help.
Regards,
SS

On Fri, Dec 31, 2010 at 7:54 PM, Jean Jules FIFEN julesfifen{:}gmail.com <owner-chemistry a ccl.net> wrote:
Staying only in the portion of message error you posted, I can say that, you have sufficient memory installed to run this job. However, I am not sure that you have sufficient available memory, since a part of the RAM memory is used by others softwares running or installed in your computer. As you use Windows OS, first try to check the available memory.
The other thing you can do is to send to us the full contains of the errors messages you obtained successively with the first lines of the related inputs.

Best regards,

On 31 December 2010 15:18, Shirin Seifert shirin.seifert,,gmail.com <owner-chemistry][ccl.net> wrote:
Thank you very much Dr. Jules,
When I start a CASSCF calculation using Gaussian 09 I get the message :
use %mem=127MW ....
I have only 6GByte memory installed on my system. I set %mem but still I get a similar error message with different memory requirements .
Gausian 09 is on windows 2003 server (64bit)

Do you know how to solve this problem?

Best regards,
SS


On Fri, Dec 31, 2010 at 4:19 PM, Jean Jules FIFEN julesfifen a gmail.com <owner-chemistry.:.ccl.net> wrote:
%mem set in the input file override the value set in the defaut.route file and tell to the program that, the maximum memory to be used to conduct the related job is the specified value. Of course, the value specified should be less than the physical memory installed in the computer. Program can also use scratch disk when enough memory is not available, depending on the key words specified in the input file. For example (see the section relevant to SCF in the gaussian manual),

SCF=Direct
Requests a direct SCF calculation, in which the two-electron integrals are recomputed as needed. This is the default SCF procedure in Gaussian. This is possible for all available methods, except for MCSCF second derivatives and anything using complex orbitals.

SCF=InCore
Insists that the SCF be performed storing the full integral list in memory. This is done automatically in a direct SCF calculation if sufficient memory is available. SCF=InCore is available to force in-core storage or abort the job if not enough is available. NoInCore prohibits the use of the in-core procedure, for both the SCF and CPHF.

SCF=Conventional
The two-electron integrals are stored on disk and read-in each SCF iteration. NoDirect is a synonym for Conventional.

In gaussian 09, they are new algorithms that make the software to provide state-of-the-art performance in single CPU, multiprocessor/multicore and cluster/network computing environments. So, in gaussian 09, you don't need a large amount of RAM. In this latest version of the software, you could need less than a quater of the memory which was necessary in the later version. 

Best regards,



On 31 December 2010 12:28, Shirin Seifert shirin.seifert[A]gmail.com <owner-chemistry!^!ccl.net> wrote:
Dear CCL members,
Should the memory amount set with %mem be physically installed on the system? or the program uses scratch hard disk when enough memory is not available?
Does gaussian 09 need a large amount of RAM ?

Thank you for your help beforehand.



--
J. Jules.





--
J. Jules.



-- 
================================================================
Emmanuel N. Koukaras, Ph.D.
Postdoctoral Research Fellow, 
Computational Condensed Matter Physics and Material Sciences,
Sector of Theoretical Physics,
Department of Physics, University of Patras
Tel: (+30) 2610 997729
www: http://moleng.physics.upatras.gr/personnel/ENKoukaras.html
================================================================
From owner-chemistry@ccl.net Fri Dec 31 23:43:00 2010 From: "Delwar Hossain hossaind2004=-=yahoo.com" To: CCL Subject: CCL:G: gaussian polarizability: units Message-Id: <-43492-101231195613-19878-Q3vxmpYnvNr+WbJvELewHg.:.server.ccl.net> X-Original-From: Delwar Hossain Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=iso-8859-1 Date: Fri, 31 Dec 2010 16:56:03 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: Delwar Hossain [hossaind2004 _ yahoo.com] For G03 the Exact Polarizibility unit is  same as dipolemoment i.e Debye. For G09, you can be sure about the unit if you look at the output file. Just look at several line before the frequency is printed, you can see the value and unit. Thanks, Delwar Sent to CCL by: "morteza  moghimi" [m.moghimi.w]_[gmail.com] Dear CCL users, I want to know what is polarizability unit in G09? Thanks in advance. morteza