[Wien] SECLR errors (was "about compile)

[Michael Gurnett]

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
> > >
> >
> > _______________________________________________
> > 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
>