CCL:G: Gaussian error
- From: Ödön Farkas <farkas/./chem.elte.hu>
- Subject: CCL:G: Gaussian error
- Date: Fri, 21 Nov 2008 11:00:43 +0100
Sent to CCL by: =?ISO-8859-1?Q?=D6d=F6n?= Farkas [farkas-,-chem.elte.hu]
Hi!
Are you sure that the checkpoint file created by the previous run is
accessible? Is it in the same place where the log file resides?
Also Are you sure that the job completed ate least one optimization
step? Search in the first output for "Step number". If you cannot find
it than the regular restart won't work for you.
In this case you have to be able to complete at least one optimization
cycle in each run and restart it from the checkpoint file. You need at
least that amount of CPU time available for the job.
Best wishes,
Odon
On Fri, 2008-11-21 at 06:39 +0900, Neha Gandhi n.gandhiau]|[gmail.com
wrote:
> Hi Christos,
>
> It didnot work. Here is my restart file and log file..
>
>
> %RWF=/short/j93/,-1
> %NoSave
> %chk=molecule.chk
> %Mem=2GB
> %NProc=4
> #P hf/6-31G* Opt=(VTight,CalcFC,restart,maxcyc=100) scf(Conver=8) Freq
> Test nosymm
>
> The o/p log file is
>
> Leave Link 1 at Fri Nov 21 08:37:48 2008, MaxMem= 268435456 cpu:
> 0.7
> (Enter /opt/gaussian/g03e01/g03/l103.exe)
>
> GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
> Berny optimization.
> Restoring state from the checkpoint file "molecule.chk".
> FileIO operation on non-existent file.
> FileIO: IOper= 2 IFilNo(1)= -997 Len= 380012 IPos= 0
> Q=*****************
>
>
> dumping /fiocom/, unit = 1 NFiles = 19 SizExt = 524288 WInBlk =
> 2048
> defal = T LstWrd = 9854976 FType=2 FMxFil=10000
>
> Number 0 0 0 0 0
> 508 522 536
> Base 464896 434176 430080 47104 9330688
> 432128 460800 600064
> End 493568 438272 432128 428032 9854976
> 432158 464210 2054429
> End1 493568 438272 432128 428032 9854976
> 434176 464896 2056192
> Wr Pntr 448512 434176 430080 47104 600064
> 432158 464210 2054429
> Rd Pntr 448512 434176 430280 427116 600064
> 432128 460800 600064
>
>
> dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk =
> 2048
> defal = T LstWrd = 65536 FType=2 FMxFil=10000
>
> Number 0
> Base 40960
> End 65536
> End1 65536
> Wr Pntr 40960
> Rd Pntr 40960
> Length 24576
> Error termination in NtrErr:
> NtrErr Called from FileIO.
>
>
> Any further help?
> Regards,
> Neha
>
> 2008/11/20 Christos Kefalidis kefalidi^-^chem.auth.gr
> <owner-chemistry- -ccl.net>
>
> Sent to CCL by: Christos Kefalidis [kefalidi#%#chem.auth.gr]
> Dear Neha,
> You should try the below sequence of keywords:
>
> %chk=penta.chk
> %Mem=2GB
> %NProc=4
> #p hf/6-31g(d) opt=(calcfc,vtight,restart,maxcyc=100)
> scf(Conver=8) freq nosymm test
>
> Hope this will help you.
>
> Christos
>
>
> ?????? ?????? ??? "Neha S Gandhi n.gandhiau[#]gmail.com"
> <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=penta.chk
> %Mem=2GB
> %NProc=4
>
> #P hf/6-31G* Opt=(VTight,CalcFC) Freq SCF(Conver=8)
> Test nosymm
>
> The walltime exceeds and I need to restart the job.
> How do I restart. When I restart (based on previous
> mailing list) I get the same errors.
>
> dumping /fiocom/, unit = 2 NFiles = 8 SizExt =
> 0 WInBlk = 2048
> defal = F LstWrd = 5763072
> FType=2 FMxFil=10000
>
> Number 0 508 522 536
> 538 634 670 998
> Base 5762012 50048 50178 3858992
> 4810502 52936 40960 50078
> End 5763072 50078 52936 4810502
> 5762012 3858992 50048 50178
> End1 5763072 50078 52936 4810502
> 5762012 3858992 50048 50178
> Wr Pntr 5762012 50048 50178 3858992
> 4810502 52936 40960 50078
> Rd Pntr 5762012 50048 50178 3858992
> 4810502 52936 40960 50078
> Length 1060 30 2758 951510
> 951510 3806056 9088 100
>
>
> dumping /fiocom/, unit = 3 NFiles = 1 SizExt =
> 524288 WInBlk = 2048
> defal = T LstWrd = 65536
> FType=2 FMxFil=10000
>
> 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=penta.chk
> %Mem=2GB
> %NProc=4
> #p hf/6-31g(d) opt=(calcfc,vtight,restart)
> scf(Conver=8) freq density=(current,checkpoint)nosymm
> geom=check test
>
> Regards
>
>
>
>
>
>
>
>
> --
> Christos E. Kefalidis,
> PhD Candidate,
> Research Group of Prof. Tsipis,
> Laboratory of Applied Quantum Chemistry,
> Department of Chemistry,
> Aristotle University of Thessaloniki,
> GREECE
>
>
>
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>
>
> --
> Regards,
> Neha Gandhi,
> School of Biomedical Sciences,
> Curtin University of Technology,
> GPO Box U1987 Perth,
> Western Australia 6845
--
Ödön Farkas
Associate professor
Deparment of Organic Chemistry and
Laboratory of Chemical Informatics,
Institute of Chemistry,
Eötvös Loránd University, Budapest
Address: 1/A Pázmány Péter sétány,
H-1117 Budapest, Hungary
Phone: +36-1-372-2570
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