[Wien] SECLR errors (was "about compile)

[Michael Gurnett]

The compile options I used for the install was the defaults for the ifc 7.1
mkl 6 combination. I have just been in touch with the fujitsu siemens
resellers who informed me that the memory was not ECC (don't know if this
would make a difference). I'll try updating to mkl 6.1 and see if that helps

I found some others who had this problem on the old mailing list. If you
figured out what it was that was causing the problems please let us know

Thank you

Michael


----- Original Message ----- 
From: "Torsten Andersen" <thor at physik.uni-kl.de>
To: <wien at zeus.theochem.tuwien.ac.at>
Sent: Monday, January 19, 2004 2:51 PM
Subject: Re: [Wien] SECLR errors (was "about compile)


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/
>
>>--------------------------------------------------------------------------
>>
>>>>_______________________________________________
>>>>Wien mailing list
>>>>Wien at zeus.theochem.tuwien.ac.at
>>>>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>>
>>>
>>>_______________________________________________
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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/
>
>>--------------------------------------------------------------------------
>>
>>_______________________________________________
>>Wien mailing list
>>Wien at zeus.theochem.tuwien.ac.at
>>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>
>
>
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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/



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