From owner-chemistry-!at!-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--