[Wien] lapw1c ERROR on Opteron

[Peter Blaha]

Aha! so lapw1c is ok!

Definitely the DEC vsp is ok. The first potential (at r=0) must be clsoe to
2*Z. I.e. your nucleus has Z=31, a Ga atom.

First make sure the case.clmsum files are identical in both cases and not
generated by some odd mixing ?

Otherwise the error is in lapw0. Compare the two case.output0 files.
Where is a difference ? This helps to get some idea where the problem
could be.

My guess would have been in the FFT routines, which does their own
"memory management" with INTEGER arrays (used for real numbers,...),
but this should not affect the vsp file (only the vns POTKs.)

Regards

> I think that I found the reason for the crash of lapw1c!  Unfortunately I
> don't think that I will be able to solve it without your help.
> What I did was to take two cases one which requires complex calculation and
> one which doesn't.
> I run the calculation (only the first SCF cycle) on a machine where I never
> had problems (DEC Alpha ) and I did the same on the new Opteron machine.
> For the case which doesn't require complex calculation the results were
> exactly the same (checking various file like case. vsp, .output0,etc) on
> both machines.
> For the case which require complex calculation I found tremendous
> differences. The problem why lapw1c crashes is that in case.vsp (on the
> Opteron machine) the numbers are aberrant (3 to 10 orders of magnitude
> higher then on the Alpha machine).
> Maybe you have an idea why is that.
> What makes the difference for lapw0 when calculates a case which is non
> complex and a case which requires complex calculation.
> If you have any idea please let me know!
>
> With many thanks,
> Sorin
>
> Example:
>
> ALPHA machine:
>
>     VLM(R) FOR L  0   M= 0
>
>     -0.620662580230E+02-0.620685468463E+02-0.620697665523E+02-0.620707254729E+02
>     -0.620718779445E+02-0.620729258446E+02-0.620740029915E+02-0.620750494961E+02
>
> Opteron machine:
>
>   VLM(R) FOR L  0   M= 0
>
>     -0.236375390974E+05-0.239375327240E+05-0.242413425879E+05-0.245490180716E+05
>     -0.248606088216E+05-0.251761643580E+05-0.254957352668E+05-0.258193725823E+05
>
>
>
>
> At 10:29 2003-11-12 +0100, you wrote:
>
> > > I managed to compile successfully the whole package with no errors using
> > > two different libraries , lapack/blas from the distribution( thanks to your
> > > tip! ) and using 'acml' which is an Opteron optimized library from AMD.
> > > I run some tests with a simple structure (TiC) which doesn't require
> > > complex calculation and everything works fine.
> > > When I tried to do some calculation on a simple structure which require
> > > complex calculation everything (struct. gen, initialization) works fine
> > > till 'scf'. Lapw1c gives the same error message:
> > > "
> > > Cholesky INFO =             1
> > >   'SECLR4' - POTRF (Scalapack/LAPACK) failed.
> > > "
> >
> >One guess: When installing "manually", i.e. with      make
> >you get only the "real" version. You must use         make complex
> >to compile and generate    lapw1c
> >
> >Otherwise, I have no idea.
> >
> >
> >                                       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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                                      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/
--------------------------------------------------------------------------