CCL:G: Gaussian error
- From: "Soren Eustis" <soreneustis^_^gmail.com>
- Subject: CCL:G: Gaussian error
- Date: Fri, 21 Nov 2008 11:07:06 -0500
Sent to CCL by: "Soren Eustis" [soreneustis ~ gmail.com]
Two comments. First, you can change the number of SCF and OPT cycles
allowed SCF(maxcycle=512,...) OPT(maxcycle=300,...). The latter only goes
so large depending on the number of atoms involved.
Second, I have never had huge luck with the restart keyword. However, you
can get around its use by saying Guess=read geom=check in the input line.
This will start the geometry with the last solved orbitals and geometry.
Soren
-----Original Message-----
> From: owner-chemistry+soreneustis==gmail.com[A]ccl.net
[mailto:owner-chemistry+soreneustis==gmail.com[A]ccl.net] On Behalf Of
Rajagopalan S. r.subramanian]|[ipc.uni-stuttgart.de
Sent: Friday, November 21, 2008 8:44 AM
To: Eustis, Soren
Subject: CCL:G: Gaussian error
Sent to CCL by: "Rajagopalan S."
[r.subramanian{:}ipc.uni-stuttgart.de]
Hi,
Also it is safe to optimize first (dont use 'freq')... and then make a
'freq' calculation from optimized coordinates.
check your log file--whether the structure is optimized...
In G03 you cannot restart analytical 'freq'.
raj
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
> <http://chem.auth.gr>; <owner-chemistry- -ccl.net
> <mailto:owner-chemistry-%20-ccl.net>>
>
>
> Sent to CCL by: Christos Kefalidis [kefalidi#%#chem.auth.gr
> <http://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
> <http://gmail.com>"; <owner-chemistry+/-ccl.net
<http://ccl.net>>;:
>
>
> Sent to CCL by: "Neha S Gandhi" [n.gandhiau,,gmail.com
> <http://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,
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