[Wien] lapw2 crashed error

[Pavel Ondračka]

Hi,

I can't comment on the lapw2 error but just a small note about the
.machines file. The four "100:localhost" lines mean that you run the
lapw1, lapw2 and hf parallel over kpoints (in four separate processes).
The "omp_global:4" line means that every Wien2k process will try to use
4 threads. Therefore, the total load during lapw1 and lapw2 will be 16,
leading potentially to large overload and suboptimal speed. 
I would suggest to replace the "omp_global:4" with lines "omp_lapw0:4"
and "omp_mixer:4" to just use the OpenMP parallelization in parts of
the Wien2k where there is no parallelization over the kpoints.

Best regards
Pavel

On Tue, 2019-11-26 at 05:53 +0530, Peeyush kumar kamlesh wrote:
> Sir,
> I am using single node of four cores. Mu machine file is below:
> __________________________________________
> 100:localhost
> 100:localhost
> 100:localhost
> 100:localhost
> granularity:1
> extrafine:1
> omp_global:4
> --------------------------------------------------------
> 
> On Mon, Nov 25, 2019 at 10:06 PM Peeyush kumar kamlesh <
> peeyush.physik.rku at gmail.com> wrote:
> > Hello Wien2k user,
> > Greetings!
> > I am running scf cycle with hf potential. When I run the command
> > "run_lapw -hf -p", then after successful completion of 7 cycles, I
> > found error in cycle 8. In terminal it is represented as follows:
> > ____________________________________________________
> > in cycle 8    ETEST: .0004919150000000   CTEST: .0035867
> > hup: Command not found.
> >  LAPW0 END
> >  LAPW0 END
> >  LAPW1 END
> >  LAPW1 END
> >  LAPW1 END
> >  LAPW1 END
> > sed: Command not found.
> > LAPW2 - Error. Check file lapw2.error
> > cp: cannot stat '.in.tmp': No such file or directory
> > 
> > >   stop error
> > -----------------------------------------------------------------
> > -------------
> > 
> > When I checked lapw2.error file I found following details:
> > _____________________________________________________
> > 'LAPW2' - can't open unit: 10                                      
> >          
> >  'LAPW2' -        filename: /case.vector                          
> >          
> >  'LAPW2' -          status: unknown      form: unformatted        
> >            
> > **  testerror: Error in Parallel LAPW2
> > -----------------------------------------------------------------
> > ----------------------
> > 
> > I also tried to search and understand the previous threads, but I
> > was unable to do so. Kindly suggest me why this error is appearing
> > and how can it be resolved?
> > 
> > Thanks and Regards
> > Peeyush Kumar Kamlesh
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html