[Wien] 'SECLR4' - POTRF error (again)

[Roberto Iglesias]

Dear Laurence

Thanks a lot for your suggestions. Unfortunately, these calculations are run on a Cray XT3 system, with more 
than 1000 computing CPUs, Opteron 2.6 GHz. The system runs the UNICOS/lc 1.4.26 operating system, implementing 
the ACML libraries. How would you change the case.in1 file to avoid these rounding errors? I don't think I 
have any illegal content in there...after running x nn, x sgroup and x symmetry, the inequivalent atoms are 
reduced to just 8. I don't know what do you mean precisely with "duplicated lo's". I only have one lo, for a 
Fe 3d orbital. But of course, this repeats for every atom.

Regards

Roberto




Laurence Marks wrote:
> I had something similar recently, and moved from mkl version 8.0.1 to
> version 8.1 and it seems to have gone away. I think it is probably due
> to rounding errors and sometimes just changing the case.in1 will
> eliminate it. (If you have an illegal case.in1, for instance with
> duplicate lo's I think it can also occur.)
> 
> On 10/6/06, Roberto Iglesias <roberto.iglesias at psi.ch> wrote:
>> The uplapw1.err file looks like:
>>
>> **  Error in Parallel LAPW1
>> **  LAPW1 STOPPED at Fri Oct 6 09:23:58 CEST 2006
>> **  check ERROR FILES!
>>   Cholesky INFO =          4985
>>   'SECLR4' - POTRF (Scalapack/LAPACK) failed.
>>   Cholesky INFO =          4997
>>   'SECLR4' - POTRF (Scalapack/LAPACK) failed.
>>   Cholesky INFO =          4999
>>   'SECLR4' - POTRF (Scalapack/LAPACK) failed.
>>
>> --
>> ------------------------------------------
>> Roberto Iglesias
>> High Temperature Materials Project
>> Laboratory for Materials Behaviour
>> Nuclear Energy and Safety Department
>> OHLD/013
>> PAUL SCHERRER INSTITUT
>> CH-5232 Villigen PSI
>> phone: +41 (0)56 310 54 81
>> fax:   +41 (0)56 310 35 65
>> e-mail: roberto.iglesias at psi.ch
>> Internet: www.psi.ch
>> -----------------------------------------
>>
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> 
>