From owner-chemistry@ccl.net Tue Dec 25 00:14:01 2007 From: "Bedri Arman bedriarman%a%yahoo.com" To: CCL Subject: CCL:G: Gaussview memory Message-Id: <-35925-071224173106-29751-kdOouHHIhbh1RAN/HcRFAg()server.ccl.net> X-Original-From: Bedri Arman Content-Transfer-Encoding: 8bit Content-Type: multipart/alternative; boundary="0-1042649477-1198529054=:1983" Date: Mon, 24 Dec 2007 20:44:14 +0000 (GMT) MIME-Version: 1.0 Sent to CCL by: Bedri Arman [bedriarman^^^yahoo.com] --0-1042649477-1198529054=:1983 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Try this, First open the .chk file using gauss view then click the surfaces then generate the surfaces from htere it should work but you need to wait a couple of minutes, it may take time depending on your system. Let me know if this does not work Arman "Naser Eltaher Eltayeb nasertaha90::yahoo.co.uk" wrote: Sent to CCL by: "Naser Eltaher Eltayeb" [nasertaha90~!~yahoo.co.uk] Dear All I am trying to get the cube of HOMO and LUMO from chk file, using Gaussview then I get the message below, I know that the solution by increasing the memory, but How can I increase the memory of gaussview, I am tring also to increase the memory of Gaussian before generating the chk file but I get the same message. Could any one have suggestion. "Running Cubegen Series Job... Executing Gaussian Cubegen => C:\G03W\cubegen.exe 0 mo=174 "C:\G03W\Scratch\gv-1374\rjvjv.fch" "C:\G03W\Scratch\gv-1374\00lx26.cub" -2 h Out-of-memory error in routine DecCub-RdMO (IEnd= 10310160 MxCore= 6290325) Use %mem=10MW to provide the minimum amount of memory required to complete this step. Error termination via Lnk1e at Fri Dec 21 12:27:21 2007. Cubegen Job Completed (PID = 1f50, status = 2057) Cubegen Series Job Completed" Thank you Naser Eltaher nasertaha90%x%yahoo.co.uk Universiti Sains Malaysiahttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txtSend instant messages to your online friends http://uk.messenger.yahoo.com --0-1042649477-1198529054=:1983 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: 8bit
Try this,
 
First open the .chk file using gauss view then click the surfaces then generate the surfaces from htere it should work but you need to wait a couple of minutes, it may take time depending on your system. Let me know if this does not work
 
Arman  

"Naser Eltaher Eltayeb nasertaha90::yahoo.co.uk" <owner-chemistry#ccl.net> wrote:

Sent to CCL by: "Naser Eltaher Eltayeb" [nasertaha90~!~yahoo.co.uk]
Dear All

I am trying to get the cube of HOMO and LUMO from chk file, using Gaussview
then I get the message below, I know that the solution by increasing the
memory, but How can I increase the memory of gaussview, I am tring also to
increase the memory of Gaussian before generating the chk file but I get
the same message. Could any one have suggestion.


"Running Cubegen Series Job...
Executing Gaussian Cubegen =>
C:\G03W\cubegen.exe 0 mo=174 "C:\G03W\Scratch\gv-1374\rjvjv.fch"
"C:\G03W\Scratch\gv-1374\00lx26.cub" -2 h
Out-of-memory error in routine DecCub-RdMO (IEnd= 10310160
MxCore= 6290325)
Use %mem=10MW to provide the minimum amount of memory required to
complete this step.
Error termination via Lnk1e at Fri Dec 21 12:27:21 2007.
Cubegen Job Completed (PID = 1f50, status = 2057)
Cubegen Series Job Completed"


Thank you

Naser Eltaher
nasertaha90%x%yahoo.co.uk
Universiti Sains Malaysia


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Send instant messages to your online friends http://uk.messenger.yahoo.com --0-1042649477-1198529054=:1983-- From owner-chemistry@ccl.net Tue Dec 25 00:49:01 2007 From: "Ulrike Salzner salzner ~~ gmail.com" To: CCL Subject: CCL:G: DecCub-RdMo error Message-Id: <-35926-071223123408-7576-BQ/xCAGGsAXh5EV8/Ilonw=server.ccl.net> X-Original-From: Ulrike Salzner Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-15; format=flowed Date: Sun, 23 Dec 2007 18:27:31 +0200 MIME-Version: 1.0 Sent to CCL by: Ulrike Salzner [salzner : gmail.com] Dear Naser, to increase memory for Gaussian utilities you can use the envorinment variable GAUSS_MEMDEF. The command is in Linux cshell "setenv GAUSS_MEMDEF 10000000" or whatever the number of MW you need. Regards, Ulrike Naser Eltaher Eltayeb nasertaha90 : yahoo.co.uk schrieb: > Sent to CCL by: "Naser Eltaher Eltayeb" [nasertaha90 _ yahoo.co.uk] > Dear All > > I am using G 03, I am trying to visullize HOMO and LUMO orbitals, after I generate molecular orbital and save it as .chk, then I get the error message below > > > "Running Cubegen Series Job... > Executing Gaussian Cubegen => > C:\G03W\cubegen.exe 0 mo=174 "C:\G03W\Scratch\gv-1374\rjvjv.fch" "C:\G03W\Scratch\gv-1374\00lx26.cub" -2 h > Out-of-memory error in routine DecCub-RdMO (IEnd= 10310160 MxCore= 6290325) > Use %mem=10MW to provide the minimum amount of memory required to complete this step. > Error termination via Lnk1e at Fri Dec 21 12:27:21 2007. > Cubegen Job Completed (PID = 1f50, status = 2057) > Cubegen Series Job Completed" > > Could anybody help me to solve this problem > > Thank you > > Naser Eltaher> > > > > From owner-chemistry@ccl.net Tue Dec 25 01:24:00 2007 From: "Diego Vicente Moreno Rodriguez dvmorenor(a)unal.edu.co" To: CCL Subject: CCL:G: Gaussview memory Message-Id: <-35927-071223231525-16509-mxi/Wp1lVFRRLrYvvOKPhw-.-server.ccl.net> X-Original-From: "Diego Vicente Moreno Rodriguez" Content-Type: multipart/alternative; boundary="----=_Part_4435_28940890.1198466415021" Date: Sun, 23 Dec 2007 22:20:15 -0500 MIME-Version: 1.0 Sent to CCL by: "Diego Vicente Moreno Rodriguez" [dvmorenor(0)unal.edu.co] ------=_Part_4435_28940890.1198466415021 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline in your input add (first line) %mem=3D(memory ) 2007/12/23, Naser Eltaher Eltayeb nasertaha90::yahoo.co.uk < owner-chemistry|-|ccl.net>: > > > Sent to CCL by: "Naser Eltaher Eltayeb" [nasertaha90~!~yahoo.co.uk] > Dear All > > I am trying to get the cube of HOMO and LUMO from chk file, using > Gaussview > then I get the message below, I know that the solution by increasing the > memory, but How can I increase the memory of gaussview, I am tring also t= o > increase the memory of Gaussian before generating the chk file but I get > the same message. Could any one have suggestion. > > > "Running Cubegen Series Job... > Executing Gaussian Cubegen =3D> > C:\G03W\cubegen.exe 0 mo=3D174 "C:\G03W\Scratch\gv-1374\rjvjv.fch" > "C:\G03W\Scratch\gv-1374\00lx26.cub" -2 h > Out-of-memory error in routine DecCub-RdMO (IEnd=3D 10310160 > MxCore=3D 6290325) > Use %mem=3D10MW to provide the minimum amount of memory required to > complete this step. > Error termination via Lnk1e at Fri Dec 21 12:27:21 2007. > Cubegen Job Completed (PID =3D 1f50, status =3D 2057) > Cubegen Series Job Completed" > > > Thank you > > Naser Eltaher > nasertaha90%x%yahoo.co.uk > Universiti Sains Malaysia > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --=20 ---- ___ ___ ___ /\ \ /\ \ /\ \ /::\ \ /::\ \ \:\ \ Diego Moreno /:/\:\__\\:\:\__\ /::\__\ \:\:\/__/ \::/ //:/\/__/ Grupo de Qu=EDmica Te=F3rica \::/ / /:/ / \/__/ Universidad Nacional de Col. \/__/ \/__/ ------=_Part_4435_28940890.1198466415021 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline in your input add (first line)

%mem=3D(memory )

2007/12/23, Naser Eltaher Eltayeb nasertaha90::yahoo.co.uk < owner-chemistry|-|ccl.net>:

Sent to CCL by: "Naser Eltaher Eltayeb"= [nasertaha90~!~yahoo.co.uk]
Dear All

I am trying to get the cube of HOMO and LUMO from chk f= ile, using Gaussview
then I get the message below, I know that the solut= ion by increasing the
memory, but How can I increase the memory of gauss= view, I am tring also to
increase the memory of Gaussian before generating the chk file but I ge= t
the same message. Could any one have suggestion.


"Runn= ing Cubegen Series Job...
Executing Gaussian Cubegen =3D>
C:\G03W\= cubegen.exe 0 mo=3D174 "C:\G03W\Scratch\gv-1374\rjvjv.fch"
"C:\G03W\Scratch\gv-1374\00lx26.cub" -2 h
Out-of-memory = error in routine DecCub-RdMO (IEnd=3D      10= 310160
MxCore=3D       6290325)
Use %= mem=3D10MW to provide the minimum amount of memory required to
complete this step.
Error termination via Lnk1e at Fri Dec 21 12:2= 7:21 2007.
Cubegen Job Completed (PID =3D 1f50, status =3D 2057)
Cube= gen Series Job Completed"


Thank you

Naser Eltaher nasertaha90%x%yahoo.co.uk
Universiti Sains Malaysia



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Universidad Nacional de Col. \/__/   \/__/ ------=_Part_4435_28940890.1198466415021-- From owner-chemistry@ccl.net Tue Dec 25 03:58:00 2007 From: "Guanna Li gnli##dicp.ac.cn" To: CCL Subject: CCL:G: =?gb2312?B?Q0NMo7pHYXVzc2lhbiBzb2x2ZW50IG1vZGVs?= Message-Id: <-35928-071225035544-29227-vM3/tXIrCgSWsd3ROYoPGA()server.ccl.net> X-Original-From: "Guanna Li" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="gb2312" Date: Tue, 25 Dec 2007 16:56:31 +0800 Mime-Version: 1.0 Sent to CCL by: "Guanna Li" [gnli-$-dicp.ac.cn] Dear all, Now I want to simulate solvent system by Gaussian03, but the solvent is alcohol not water, which parameter I have to set in the input file ? could anyone can give me an example ? Thank you very much! -------------- 2007-12-25 Best wishes Guanna Li State Key Laboratory of Catalysis Dalian Institute of Chemical Physics Chinese Academy of Sciences 457 Zhongshan Road, Dalian 116023, China Tel: +86-411-8437 9302 Email: gnli[a]dicp.ac.cn From owner-chemistry@ccl.net Tue Dec 25 07:42:01 2007 From: "Shaillay Dogra shaillay!^!strandls.com" To: CCL Subject: CCL: Reminder: QSAR Modeling Challenge deadline Message-Id: <-35929-071225073946-18355-0G9GMabWqH2NXwIPQ/GM+g.@.server.ccl.net> X-Original-From: Shaillay Dogra Content-Type: TEXT/PLAIN; charset=US-ASCII Date: Tue, 25 Dec 2007 18:06:47 +0530 (IST) MIME-Version: 1.0 Sent to CCL by: Shaillay Dogra [shaillay- -strandls.com] Hi, This is a reminder to send in your entries for the QSAR modeling challenge if you haven't done so already. http://www.qsarworld.com/qsar-challenge.php Deadline is 27th of December. Best wishes, Shaillay ----- Shaillay Kumar Dogra Senior Scientist & Scientific Editor (QSARWorld) Strand Life Sciences Pvt. Ltd. 237, Sir C. V. Raman Avenue, RMV, Sadashivnagar, Bangalore 560080 INDIA Phone: +91 80 2361 8992 | Facsimile: +91 80 2361 8996 Website: www.strandls.com | www.qsarworld.com ---- From owner-chemistry@ccl.net Tue Dec 25 14:32:00 2007 From: "Pablo Vitoria pablo.vitoria(_)ehu.es" To: CCL Subject: CCL:G: DecCub-RdMo error Message-Id: <-35930-071225142123-26974-rp07L/TcICkK9EsQlZlfRQ^server.ccl.net> X-Original-From: "Pablo Vitoria" Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset="ISO-8859-1" Date: Tue, 25 Dec 2007 19:41:50 +0100 (CET) MIME-Version: 1.0 Sent to CCL by: "Pablo Vitoria"[pablo.vitoria|a|ehu.es] Dear Naser, I had the same problem with G03W some time ago, and I solved it with the Gaussian support information that I attach below. Pablo The utility cubegen has a default memory setting which you can override with the GAUSS_MEMDEF environment variable described in the User's Manual. For Windows you need to go through the Windows System Properties.=20 Select the Advanced Tab in XP and at the bottom hit the Environment Variables button. If you are an administrator you can define this as a System variable but any user can define it for themselves. Select New and enter the name in all CAPS as above. Then enter a value as a decimal number, the default is 6000000. Since the utiltities don't generally run a long time doing a fairly big number say 20000000 is not a problem. The units are words so this is 160MB >=20 > Sent to CCL by: "Naser Eltaher Eltayeb" [nasertaha90 _ yahoo.co.uk] > Dear All >=20 > I am using G 03, I am trying to visullize HOMO and LUMO orbitals, after I generate molecular orbital and save it as .chk, then I get the error message below=20 >=20 >=20 > "Running Cubegen Series Job... > Executing Gaussian Cubegen =3D> > C:\G03W\cubegen.exe 0 mo=3D174 "C:\G03W\Scratch\gv-1374\rjvjv.fch" "C:\G03W\Scratch\gv-1374\00lx26.cub" -2 h > Out-of-memory error in routine DecCub-RdMO (IEnd=3D 10310160 MxCore=3D 6290325) > Use %mem=3D10MW to provide the minimum amount of memory required to complete this step. > Error termination via Lnk1e at Fri Dec 21 12:27:21 2007. > Cubegen Job Completed (PID =3D 1f50, status =3D 2057) > Cubegen Series Job Completed" >=20 -- ******************************** Pablo Vitoria Garcia Dpto. Qu=EDmica Inorg=E1nica, Fac. Ciencia y Tecnolog=EDa Universidad del Pa=EDs Vasco (UPV/EHU) Aptdo. 644, 48080 Bilbao (Bizkaia) Tfno. +34 946015992 Fax +34 946013500 ********************************