From owner-chemistry@ccl.net Thu Dec 10 14:58:01 2009
From: "Yves Wang yw34.:.duke.edu" <owner-chemistry_+_server.ccl.net>
To: CCL
Subject: CCL:G: CCSD(T) Calculations
Message-Id: <-40896-091210124631-7180-g2Rn+p48ILQb8jVRdekmoQ_+_server.ccl.net>
X-Original-From: Yves Wang <yw34^^^duke.edu>
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Date: Thu, 10 Dec 2009 12:15:00 -0500
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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