[Wien] SECLR errors (was "about compile)

[Torsten Andersen]

It is probably software... compilers or libraries, not hardware - but a 
"local" problem on your computers. Use another compiler and/or set of 
libraries, or change compiler options.

Best regards,
Torsten Andersen.

Michael Gurnett wrote:
> If its hardware, does anyone have any ideas (lot of money wasted If I can't
> get it working). I've tested the memory using memtest and that seems fine.
> Apart from that What can I do. Has anyone else tried Fujitsu Seimens scenic
> computers with any success.
> 
> Michael
> ----- Original Message ----- 
> From: "Peter Blaha" <pblaha at zeus.theochem.tuwien.ac.at>
> To: <wien at zeus.theochem.tuwien.ac.at>
> Sent: Monday, January 19, 2004 11:35 AM
> Subject: Re: [Wien] SECLR errors (was "about compile)
> 
> 
> 
>>>When you say system problem, do you mean the computers themselves or the
>>>system of atoms. I am finding this problem very strange since it seems
>>>to be running on a much older version of Wien2k without a problem
>>
>>I mean "computer problem", non-reproducible!!!
>>
>>
>>>Michael
>>>
>>>On Mon, 2004-01-19 at 08:54, Peter Blaha wrote:
>>>
>>>>>Was running mini on the new cluster. After 9 iterations I got a
> 
> lapw1
> 
>>>>>error.
>>>>>
>>>>>
>>>>>Cholesky INFO =         5061
>>>>> 'SECLR4' - POTRF (Scalapack/LAPACK) failed.
>>>>>
>>>>>This occured after a dramatic change in charge distance
>>>>>
>>>>>:DIS  :  CHARGE DISTANCE       0.0008871
>>>>>:DIS  :  CHARGE DISTANCE       3.3156765  <<==
>>>>
>>>>Aparently here something happened. I would guess that it is even in
>>>>connection with a system problem,....
>>>>
>>>>Anyway, once you have such a bad density, you cannot recover.
>>>>
>>>>Instead of deleting the entire folder, you could run "dstart" to
>>>>create a new case.clmsum file and start the scf procedure again.
>>>>
>>>>
>>>>>If I use lapw_clean and remove the broyden files after this error it
>>>>>doesn't help. It
>>>>>will always crash in the first iteration unless ~I delete the entire
>>>>>folder except struct
>>>>>file and start again.My mixing factor is 0.1, and the same
> 
> calculation
> 
>>>>>is running on a
>>>>>different system without a problem. What causes these SECLR errors
>>>>>
>>>>>The new system is running redhat 7.3 with ifc7.1 with mkl6.0
> 
> mkl_ia32
> 
>>>>>lib linked using -static
>>>>>
>>>>>
>>>>>Hope someone has some idea
>>>>>
>>>>>Michael
>>>>>
>>>>>ps sorry for posting under the wrong subject before
>>>>>
>>>>>_______________________________________________
>>>>>Wien mailing list
>>>>>Wien at zeus.theochem.tuwien.ac.at
>>>>>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>>>
>>>>
>>>>
>>>>                                      P.Blaha
>>>
>>--------------------------------------------------------------------------
>>
>>>>Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>>>>Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
>>>>Email: blaha at theochem.tuwien.ac.at    WWW:
> 
> http://info.tuwien.ac.at/theochem/
> 
>>--------------------------------------------------------------------------
>>
>>>>_______________________________________________
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>>>>
>>>
>>>_______________________________________________
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>>>
>>
>>
>>                                      P.Blaha
>>--------------------------------------------------------------------------
>>Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>>Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
>>Email: blaha at theochem.tuwien.ac.at    WWW:
> 
> http://info.tuwien.ac.at/theochem/
> 
>>--------------------------------------------------------------------------
>>
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>>
> 
> 
> 
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-- 
Dr. Torsten Andersen                     TA-web: http://deep.at/myspace/
AG Hübner, Department of Physics, Kaiserslautern University, and
Condensed Matter Theory Group, Department of Physics, Uppsala University
Web: http://www.fysik4.fysik.uu.se/         http://www.physik.uni-kl.de/