From owner-chemistry ^%at%^ ccl.net Thu Nov 20 04:30:00 2008
From: "Christos Kefalidis kefalidi^-^chem.auth.gr" <owner-chemistry-,-server.ccl.net>
To: CCL
Subject: CCL:G: Gaussian error
Message-Id: <-38123-081120041712-2222-MlJUHAopw/DOkg6TREUnHQ-,-server.ccl.net>
X-Original-From: Christos Kefalidis <kefalidi]_[chem.auth.gr>
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Date: Thu, 20 Nov 2008 10:45:26 +0200
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Sent to CCL by: Christos Kefalidis [kefalidi#%#chem.auth.gr]
Dear Neha,
You should try the below sequence of keywords:

%chk=3Dpenta.chk
%Mem=3D2GB
%NProc=3D4
#p hf/6-31g(d) opt=3D(calcfc,vtight,restart,maxcyc=3D100) scf(Conver=3D8) =
=20
freq nosymm test

Hope this will help you.

Christos


?????? ?????? ??? "Neha S Gandhi n.gandhiau[#]gmail.com" =20
<owner-chemistry=ccl.net>:

>
> Sent to CCL by: "Neha S Gandhi" [n.gandhiau,,gmail.com]
> Hi All,
>
> I am running Gaussian job as below:
>
> %chk=3Dpenta.chk
> %Mem=3D2GB
> %NProc=3D4
>
> #P hf/6-31G* Opt=3D(VTight,CalcFC) Freq SCF(Conver=3D8) Test nosymm
>
> The walltime exceeds and I need to restart the job. How do I  =20
> restart. When I restart (based on previous mailing list) I get the  =20
> same errors.
>
>  dumping /fiocom/, unit =3D 2 NFiles =3D     8 SizExt =3D         0 WInBlk=
 =20
>  =3D      2048
>                    defal =3D F LstWrd =3D     5763072 FType=3D2 FMxFil=3D1=
0000
>
>  Number           0        508        522        536        538      =20
>    634        670        998
>  Base       5762012      50048      50178    3858992    4810502      =20
>  52936      40960      50078
>  End        5763072      50078      52936    4810502    5762012     =20
> 3858992      50048      50178
>  End1       5763072      50078      52936    4810502    5762012     =20
> 3858992      50048      50178
>  Wr Pntr    5762012      50048      50178    3858992    4810502      =20
>  52936      40960      50078
>  Rd Pntr    5762012      50048      50178    3858992    4810502      =20
>  52936      40960      50078
>  Length        1060         30       2758     951510     951510     =20
> 3806056       9088        100
>
>
>  dumping /fiocom/, unit =3D 3 NFiles =3D     1 SizExt =3D    524288 WInBlk=
 =20
>  =3D      2048
>                    defal =3D T LstWrd =3D       65536 FType=3D2 FMxFil=3D1=
0000
>
>  Number           0
>  Base         40960
>  End          65536
>  End1         65536
>  Wr Pntr      40960
>  Rd Pntr      40960
>  Length       24576
>  Error termination in NtrErr:
>  NtrErr Called from FileIO.
>
>
>  I tried following keywords with no luck.
> %chk=3Dpenta.chk
> %Mem=3D2GB
> %NProc=3D4
> #p hf/6-31g(d) opt=3D(calcfc,vtight,restart) scf(Conver=3D8) freq  =20
> density=3D(current,checkpoint)nosymm geom=3Dcheck test
>
> Regards
>
>
>
> -=3D This is automatically added to each message by the mailing script =3D=
->
>
>



--=20
Christos E. Kefalidis,
PhD Candidate,
Research Group of Prof. Tsipis,
Laboratory of Applied Quantum Chemistry,
Department of Chemistry,
Aristotle University of Thessaloniki,
GREECE