From owner-chemistry@ccl.net Thu Dec 10 11:03:01 2009 From: "Leonardo Moreira Costa leomdcosta _ yahoo.com.br" To: CCL Subject: CCL: CCSD(T) Calculations Message-Id: <-40893-091210100859-32070-biu6mXxyruqyiyLnuwqQDw[]server.ccl.net> X-Original-From: "Leonardo Moreira Costa" Date: Thu, 10 Dec 2009 10:08:55 -0500 Sent to CCL by: "Leonardo Moreira Costa" [leomdcosta,yahoo.com.br] Hi everbody! I trying to use CCSD(T)/aug-cc-pvtz method in my calculations, but The folowing error always occur. dumping /fiocom/, unit = 2 NFiles = 8 SizExt = 0 WInBlk = 512 defal = F LstWrd = 908288 FType=2 FMxFil=10000 Number 0 508 522 536 538 634 670 998 Base 906413 23426 23491 612107 759260 24573 20480 23441 End 908288 23441 24573 759260 906413 612107 23426 23491 End1 908288 23441 24573 759260 906413 612107 23426 23491 Wr Pntr 906413 23426 23491 612107 759260 24573 20480 23441 Rd Pntr 906413 23426 23491 612107 759260 24573 20480 23441 Length 1875 15 1082 147153 147153 587534 2946 50 dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 512 defal = T LstWrd = 67072 FType=2 FMxFil=10000 Number 0 Base 20480 End 67072 End1 67072 Wr Pntr 20480 Rd Pntr 20480 Length 46592 Error termination in NtrErr: NtrErr Called from FileIO. I do not know what to do. I have tried some modifications in the input, but none of them helped me. My key words line is: #p CCSD(T)/aug-cc-pvtz I have tried the folowing modification, for example. #p CCSD(FC, T, MaxCyc=2000)/aug-cc-pvtz But it did not work. Can anyone help me? I am Leonardo Costa, phd student from UFF in Brazil(leomdcosta%yahoo.com.br) From owner-chemistry@ccl.net Thu Dec 10 13:49:00 2009 From: "Steve Williams willsd%a%appstate.edu" To: CCL Subject: CCL:G: CCSD(T) Calculations Message-Id: <-40894-091210133616-10690-oZK/3J9WR4n2ph98FALhQQ[a]server.ccl.net> X-Original-From: Steve Williams Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Thu, 10 Dec 2009 12:58:50 -0500 MIME-Version: 1.0 Sent to CCL by: Steve Williams [willsd#,#appstate.edu] This message nearly always means you have run out of disk space. You have not included the complete input, nor described the version of Gaussian you are using... If it is a 32 bit version you will run out of disk space quickly since this version can only use a maximum of 16 Gb of disk (rw file broken into 8 files, with 2Gb for each. Your basis set is pretty big; you'll run out of disk quickly (with 32 bit Gaussian) for ccsd(t) with aug-cc-pvtz as the number of atoms increases. The 64 bit version can actually use all of the disk in your system (almost certainly more than 16 Gb) if you let it do so. Steve Williams Leonardo Moreira Costa leomdcosta _ yahoo.com.br wrote: > Sent to CCL by: "Leonardo Moreira Costa" [leomdcosta,yahoo.com.br] > Hi everbody! > > I trying to use CCSD(T)/aug-cc-pvtz method in my calculations, but The folowing error always occur. > > > dumping /fiocom/, unit = 2 NFiles = 8 SizExt = 0 WInBlk = 512 > defal = F LstWrd = 908288 FType=2 FMxFil=10000 > > Number 0 508 522 536 538 634 670 998 > Base 906413 23426 23491 612107 759260 24573 20480 23441 > End 908288 23441 24573 759260 906413 612107 23426 23491 > End1 908288 23441 24573 759260 906413 612107 23426 23491 > Wr Pntr 906413 23426 23491 612107 759260 24573 20480 23441 > Rd Pntr 906413 23426 23491 612107 759260 24573 20480 23441 > Length 1875 15 1082 147153 147153 587534 2946 50 > > > dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 512 > defal = T LstWrd = 67072 FType=2 FMxFil=10000 > > Number 0 > Base 20480 > End 67072 > End1 67072 > Wr Pntr 20480 > Rd Pntr 20480 > Length 46592 > Error termination in NtrErr: > NtrErr Called from FileIO. > > I do not know what to do. I have tried some modifications in the input, but none of them helped me. My key words line is: > > #p CCSD(T)/aug-cc-pvtz > > I have tried the folowing modification, for example. > > #p CCSD(FC, T, MaxCyc=2000)/aug-cc-pvtz > > But it did not work. > Can anyone help me? > > I am Leonardo Costa, phd student from UFF in Brazil(leomdcosta:yahoo.com.br)> > > From owner-chemistry@ccl.net Thu Dec 10 14:23:01 2009 From: "Mahmoud A. A. Ibrahim m.ibrahim]*[compchem.net" To: CCL Subject: CCL: CCSD(T) Calculations Message-Id: <-40895-091210134520-11258-FwP/soB0O1X1jLrZz765Yg%server.ccl.net> X-Original-From: "Mahmoud A. A. Ibrahim" Content-Type: multipart/alternative; boundary=000e0cd5cad635e057047a6420db Date: Thu, 10 Dec 2009 18:39:22 +0000 MIME-Version: 1.0 Sent to CCL by: "Mahmoud A. A. Ibrahim" [m.ibrahim!A!compchem.net] --000e0cd5cad635e057047a6420db Content-Type: text/plain; charset=ISO-8859-1 Dear Leonardo Your problem deals with your checkpoint file. If you got this error at the beginning of your job, it would mean you specified a wrong checkpoint file. If you got this error at the middle of your job, it would mean you have run two jobs with the same checkpoint file. So, in other words, check the checkpoint file name. If you have the coordinates of your molecule and don't read it from a checkpoint file, so define Geom=connectivity. Sincerely; M. Ibrahim On Thu, Dec 10, 2009 at 3:08 PM, Leonardo Moreira Costa leomdcosta _ yahoo.com.br wrote: > > Sent to CCL by: "Leonardo Moreira Costa" [leomdcosta,yahoo.com.br] > Hi everbody! > > I trying to use CCSD(T)/aug-cc-pvtz method in my calculations, but The > folowing error always occur. > > > dumping /fiocom/, unit = 2 NFiles = 8 SizExt = 0 WInBlk = > 512 > defal = F LstWrd = 908288 FType=2 FMxFil=10000 > > Number 0 508 522 536 538 634 > 670 998 > Base 906413 23426 23491 612107 759260 24573 > 20480 23441 > End 908288 23441 24573 759260 906413 612107 > 23426 23491 > End1 908288 23441 24573 759260 906413 612107 > 23426 23491 > Wr Pntr 906413 23426 23491 612107 759260 24573 > 20480 23441 > Rd Pntr 906413 23426 23491 612107 759260 24573 > 20480 23441 > Length 1875 15 1082 147153 147153 587534 > 2946 50 > > > dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = > 512 > defal = T LstWrd = 67072 FType=2 FMxFil=10000 > > Number 0 > Base 20480 > End 67072 > End1 67072 > Wr Pntr 20480 > Rd Pntr 20480 > Length 46592 > Error termination in NtrErr: > NtrErr Called from FileIO. > > I do not know what to do. I have tried some modifications in the input, but > none of them helped me. My key words line is: > > #p CCSD(T)/aug-cc-pvtz > > I have tried the folowing modification, for example. > > #p CCSD(FC, T, MaxCyc=2000)/aug-cc-pvtz > > But it did not work. > Can anyone help me? > > I am Leonardo Costa, phd student from UFF in Brazil(leomdcosta: > yahoo.com.br)> > > -- Mahmoud A. A. Ibrahim Current Address 7.05, School of Chemistry, The University of Manchester, Oxford Road, Manchester, M13 9PL, United Kingdom. Home Address Chemistry Department, Faculty of Science, Minia University, Minia 61519, Egypt. Contact Information Email: m.ibrahim:-:compchem.net Website: www.compchem.net Fax No.: +20862342601 --000e0cd5cad635e057047a6420db Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear Leonardo
Your problem deals with your checkpoint file.
If you g= ot this error at the beginning of your job, it would mean you specified a w= rong checkpoint file.
If you got this error at the middle of your job, i= t would mean you have run two jobs with the same checkpoint file.
So, in other words, check the checkpoint file name. If you have the coordin= ates of your molecule and don't read it from a checkpoint file, so defi= ne Geom=3Dconnectivity.
Sincerely;
M. Ibrahim

On Thu, Dec 10, 2009 at 3:08 PM, Leonardo Moreira Costa leomdcosta _ yahoo.com.br <owner-chemistry:-:ccl.net> wro= te:

Sent to CCL by: "Leonardo Moreira Costa" [leomdcosta,yahoo.com.br]
Hi everbody!

I trying to use CCSD(T)/aug-cc-pvtz method in my calculations, but The folo= wing error always occur.


dumping /fiocom/, unit =3D 2 NFiles =3D =A0 =A0 8 SizExt =3D =A0 =A0 =A0 = =A0 0 WInBlk =3D =A0 =A0 =A0 512
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 defal =3D F LstWrd =3D =A0 =A0 =A09082= 88 FType=3D2 FMxFil=3D10000

=A0Number =A0 =A0 =A0 =A0 =A0 0 =A0 =A0 =A0 =A0508 =A0 =A0 =A0 =A0522 =A0 = =A0 =A0 =A0536 =A0 =A0 =A0 =A0538 =A0 =A0 =A0 =A0634 =A0 =A0 =A0 =A0670 =A0= =A0 =A0 =A0998
=A0Base =A0 =A0 =A0 =A0906413 =A0 =A0 =A023426 =A0 =A0 =A023491 =A0 =A0 612= 107 =A0 =A0 759260 =A0 =A0 =A024573 =A0 =A0 =A020480 =A0 =A0 =A023441
=A0End =A0 =A0 =A0 =A0 908288 =A0 =A0 =A023441 =A0 =A0 =A024573 =A0 =A0 759= 260 =A0 =A0 906413 =A0 =A0 612107 =A0 =A0 =A023426 =A0 =A0 =A023491
=A0End1 =A0 =A0 =A0 =A0908288 =A0 =A0 =A023441 =A0 =A0 =A024573 =A0 =A0 759= 260 =A0 =A0 906413 =A0 =A0 612107 =A0 =A0 =A023426 =A0 =A0 =A023491
=A0Wr Pntr =A0 =A0 906413 =A0 =A0 =A023426 =A0 =A0 =A023491 =A0 =A0 612107 = =A0 =A0 759260 =A0 =A0 =A024573 =A0 =A0 =A020480 =A0 =A0 =A023441
=A0Rd Pntr =A0 =A0 906413 =A0 =A0 =A023426 =A0 =A0 =A023491 =A0 =A0 612107 = =A0 =A0 759260 =A0 =A0 =A024573 =A0 =A0 =A020480 =A0 =A0 =A023441
=A0Length =A0 =A0 =A0 =A01875 =A0 =A0 =A0 =A0 15 =A0 =A0 =A0 1082 =A0 =A0 1= 47153 =A0 =A0 147153 =A0 =A0 587534 =A0 =A0 =A0 2946 =A0 =A0 =A0 =A0 50


=A0dumping /fiocom/, unit =3D 3 NFiles =3D =A0 =A0 1 SizExt =3D =A0 =A05242= 88 WInBlk =3D =A0 =A0 =A0 512
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 defal =3D T LstWrd =3D =A0 =A0 =A0 670= 72 FType=3D2 FMxFil=3D10000

=A0Number =A0 =A0 =A0 =A0 =A0 0
=A0Base =A0 =A0 =A0 =A0 20480
=A0End =A0 =A0 =A0 =A0 =A067072
=A0End1 =A0 =A0 =A0 =A0 67072
=A0Wr Pntr =A0 =A0 =A020480
=A0Rd Pntr =A0 =A0 =A020480
=A0Length =A0 =A0 =A0 46592
=A0Error termination in NtrErr:
=A0NtrErr Called from FileIO.

I do not know what to do. I have tried some modifications in the input, but= none of them helped me. My key words line is:

#p CCSD(T)/aug-cc-pvtz

I have tried the folowing modification, for example.

#p CCSD(FC, T, MaxCyc=3D2000)/aug-cc-pvtz

But it did not work.
Can anyone help me?

I am Leonardo Costa, phd student from UFF in Brazil(leomdcosta:yahoo.com.br)



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=A0 =A0 =A0 =A0 =A0 = =A0 =A0 =A0 =A0Mahmoud A. A. Ibrahim =A0 =A0 =A0 =A0
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=A0 =A0 =A0 =A0 =A0 =A0 =A0= =A0 7.05, School of Chemistry,
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=A0 =A0 =A0 =A0 Oxford Road, Manchester, M13 9PL,
=A0 =A0 =A0 =A0 =A0= =A0 =A0 =A0 =A0 =A0 =A0 United Kingdom.

=A0 =A0 =A0 =A0 =A0 =A0 = =A0 =A0 =A0 =A0 =A0 =A0Home Address
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=A0 = =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0Egypt.

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--000e0cd5cad635e057047a6420db-- From owner-chemistry@ccl.net Thu Dec 10 14:58:01 2009 From: "Yves Wang yw34.:.duke.edu" To: CCL Subject: CCL:G: CCSD(T) Calculations Message-Id: <-40896-091210124631-7180-g2Rn+p48ILQb8jVRdekmoQ_+_server.ccl.net> X-Original-From: Yves Wang Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="UTF-8" Date: Thu, 10 Dec 2009 12:15:00 -0500 Mime-Version: 1.0 Sent to CCL by: Yves Wang [yw34*duke.edu] On Thu, 2009-12-10 at 10:08 -0500, Leonardo Moreira Costa leomdcosta _ yahoo.com.br wrote: > Sent to CCL by: "Leonardo Moreira Costa" [leomdcosta,yahoo.com.br] > Hi everbody! > > I trying to use CCSD(T)/aug-cc-pvtz method in my calculations, but The folowing error always occur. > > > dumping /fiocom/, unit = 2 NFiles = 8 SizExt = 0 WInBlk = 512 > defal = F LstWrd = 908288 FType=2 FMxFil=10000 > > Number 0 508 522 536 538 634 670 998 > Base 906413 23426 23491 612107 759260 24573 20480 23441 > End 908288 23441 24573 759260 906413 612107 23426 23491 > End1 908288 23441 24573 759260 906413 612107 23426 23491 > Wr Pntr 906413 23426 23491 612107 759260 24573 20480 23441 > Rd Pntr 906413 23426 23491 612107 759260 24573 20480 23441 > Length 1875 15 1082 147153 147153 587534 2946 50 > > > dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 512 > defal = T LstWrd = 67072 FType=2 FMxFil=10000 > > Number 0 > Base 20480 > End 67072 > End1 67072 > Wr Pntr 20480 > Rd Pntr 20480 > Length 46592 > Error termination in NtrErr: > NtrErr Called from FileIO. > > I do not know what to do. I have tried some modifications in the input, but none of them helped me. My key words line is: > > #p CCSD(T)/aug-cc-pvtz > > I have tried the folowing modification, for example. > > #p CCSD(FC, T, MaxCyc=2000)/aug-cc-pvtz > > But it did not work. > Can anyone help me? > > I am Leonardo Costa, phd student from UFF in Brazil(leomdcosta:yahoo.com.br)> > Hey there, This problem has been found by many people (including me). For a lone period of time, there seems no good solution to that. We actually believe it is caused by insufficient memory. Try increase that (significantly). Another thing you might wanna try is, not to use Gaussian. GAMESS and Q-Chem have much better algorithms and require less system resources. Good luck, -- Yi(Yves) Wang Department of Biochemistry Structural Biology & Biophysics Program Duke University BS: University of Science and Technology of China School of Life Sciences, National Laboratory for Physical Sciences at Microscale Tel: +1-919-236-3307 (Cell) +1-919-684-0235 (Lab 1) +1-919-660-1634 (Lab 2) Office: A20 LSRC / 5302 FFSC E-Mail: yves.wang]![duke.edu Mail: Box 90317, Chemistry Department From owner-chemistry@ccl.net Thu Dec 10 15:47:01 2009 From: "Close, David M. CLOSED%a%mail.etsu.edu" To: CCL Subject: CCL: CCSD(T) Calculations Message-Id: <-40897-091210151149-20892-8qW4va+Oe/qbU1MzDUodJw]![server.ccl.net> X-Original-From: "Close, David M." Content-Class: urn:content-classes:message Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset="us-ascii" Date: Thu, 10 Dec 2009 14:41:04 -0500 MIME-Version: 1.0 Sent to CCL by: "Close, David M." [CLOSED!A!mail.etsu.edu] Leonardo: I'm no expert, but it seems like too much information was written to a scratch file. Somewhere in the output is a listing of the total disk space requirement for the job. Since you have included triplets in the calculation, this demands a great deal more memory than for the singles and doubles. As a quick try, leave off the T and see if the program runs. Regards, Dave Close.=20 -----Original Message----- > From: owner-chemistry+closed=3D=3Detsu.edu!^!ccl.net [mailto:owner-chemistry+closed=3D=3Detsu.edu!^!ccl.net] On Behalf Of = Leonardo Moreira Costa leomdcosta _ yahoo.com.br Sent: Thursday, December 10, 2009 10:09 AM To: Close, David M. Subject: CCL: CCSD(T) Calculations Sent to CCL by: "Leonardo Moreira Costa" [leomdcosta,yahoo.com.br] Hi everbody! I trying to use CCSD(T)/aug-cc-pvtz method in my calculations, but The folowing error always occur. dumping /fiocom/, unit =3D 2 NFiles =3D 8 SizExt =3D 0 = WInBlk =3D 512 defal =3D F LstWrd =3D 908288 FType=3D2 = FMxFil=3D10000 Number 0 508 522 536 538 634 670 998 Base 906413 23426 23491 612107 759260 24573 20480 23441 End 908288 23441 24573 759260 906413 612107 23426 23491 End1 908288 23441 24573 759260 906413 612107 23426 23491 Wr Pntr 906413 23426 23491 612107 759260 24573 20480 23441 Rd Pntr 906413 23426 23491 612107 759260 24573 20480 23441 Length 1875 15 1082 147153 147153 587534 2946 50 dumping /fiocom/, unit =3D 3 NFiles =3D 1 SizExt =3D 524288 = WInBlk =3D 512 defal =3D T LstWrd =3D 67072 FType=3D2 = FMxFil=3D10000 Number 0 Base 20480 End 67072 End1 67072 Wr Pntr 20480 Rd Pntr 20480 Length 46592 Error termination in NtrErr: NtrErr Called from FileIO. I do not know what to do. I have tried some modifications in the input, but none of them helped me. My key words line is: #p CCSD(T)/aug-cc-pvtz I have tried the folowing modification, for example. #p CCSD(FC, T, MaxCyc=3D2000)/aug-cc-pvtz But it did not work. Can anyone help me? I am Leonardo Costa, phd student from UFF in Brazil(leomdcosta:yahoo.com.br) -=3D This is automatically added to each message by the mailing script = =3D-http://www.ccl.net/cgi-bin/ccl/send_ccl_messageSubscribe/Unsubscribe:=20Job: http://www.ccl.net/jobs=20http://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Thu Dec 10 17:34:00 2009 From: "Gustavo L.C. MOura gustavo%%mercury.chem.pitt.edu" To: CCL Subject: CCL: Inverting a Sparse Matrix Message-Id: <-40898-091210173300-21321-WGjVCRvdpdQjs7YULJcHcw- -server.ccl.net> X-Original-From: "Gustavo L.C. MOura" Date: Thu, 10 Dec 2009 17:32:56 -0500 Sent to CCL by: "Gustavo L.C. MOura" [gustavo{}mercury.chem.pitt.edu] Dear CCL Readers, I have a series of really large, VERY SPARSE, positive definite symmetric matrices that I would like to invert. Does anyone out there know of a FORTRAN library that can take care of storing such matrices in a way that uses a small amount memory and then finds its inverse? Thank you very much in advance for your help. Sincerely yours, Gustavo L.C. Moura