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

[Roberto Iglesias]

Hello again!

Looking at the thoughts expressed in your latest email, I thought about the possibility that some of the 
parameters in the compilation, as NMATMAX could have been set to their default values...and voila! So I told 
the computing support staff to try to change it and set it to something higher, like NMATMAX=10000. With that, 
the calculation ran smoothly to convergence. As I noticed I had high values for the forces, I decided to try a 
structural minimization. The first mini loop was OK, but in the second one there was a crash in dnlapw1, with 
the following dnlapw1.error file:

> **  Error in Parallel LAPW1
> **  LAPW1 STOPPED at Tue Oct 10 13:17:15 CEST 2006
> **  check ERROR FILES!
>  Cholesky INFO =          7392
>  'SECLR4' - POTRF (Scalapack/LAPACK) failed.
>  Cholesky INFO =          7391
>  'SECLR4' - POTRF (Scalapack/LAPACK) failed.

so the same error again. This time I could not find any warnings in .scf, neither in the energies, nor 
something as "RKMAX reduced due to NMATMAX".
Should we set NMATMAX to a higher value? According to the UG, with NMATMAX = 10000 we will honor the
hardware limitation (2GB per CPU) even for complex calculation. Should we also change NUME from its present 
value of 1000?

Thanks in advance

Roberto

Laurence Marks wrote:
> Thoughts, which may not work:
> 1) Look at the sections in the UG/FAQ on setting the energies in case.in1.
> 2) Try the -in1new switch
> 3) Check your Fermi energy (grep -e :FER) and put your valence states,
> not the lo's at about -0.3 Rdy below the Fermi energy.
> 4) Do "ldd lapw1" with the appropriate path to lapw1 and see what
> libraries are being used.
> 5) Try ifort 9.1 if it is available rather than 9.0 -- the later has some bugs.
> 6) Try changing compilation options.
> 
> On 10/6/06, Roberto Iglesias <roberto.iglesias at psi.ch> wrote:
>> 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
>>>> -----------------------------------------
>>>>
>>>> _______________________________________________
>>>> 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
>>
> 
>