[Wien] A little help with wienk in parallel mode

[Peter Blaha]

You cannot execute a script (run_lapw) using mpirun (actually you can, but it
does not make sense).

for test purposes you can run lapw0,1,2 in mpi-parallel mode by hand using:

eg:

x lapw0 -d    (this creates lapw0.def, which is needed later on)
create a file     .machine0   which should contain the names of your nodes, each on in a new line)
     host1
     host2
     host3
     host4

Now execute:
/home/nilton/mpich-1.2.7p1/bin/mpirun -v -np 4 -machinefile .machine0 /home/nilton/wien2k/lapw0_mpi lapw0.def


The specific construction of a .machines file directs run_lapw  to create the required files
internally and execute    mpirun commands internally by himself.

But please: read the UG about parallelization first. I'm NOT sure if "snse" is suitable at all
for mpi-parallel calculations (but maybe for k-parallel !)


Am 14.12.2011 13:13, schrieb Nilton:
>
> Dear wien2k users,
> I need a little help with run wien2k in parallel mode. I have compiled the wienk11.1 in parallel mode, and it finished ok. i got lapw0para, lapw1_mpi, etc. But when I try to
> execute run_lapw -p I got some errors. you can see below the error mensages.
> -------------------------------this is the command I used-----------------------------------------
> [nilton at bodesking case]$ /home/nilton/mpich-1.2.7p1/bin/mpirun -v -np 6 -machinefile .machines /home/nilton/wien2k/run_lapw -p
> ---------------------------------------//---------------------------------------------------------------------------------------------------
>
> ---------------------------------this is the error mensages ----------------------------------------------------------------------------
> [nilton at bodesking case]$ /home/nilton/mpich-1.2.7p1/bin/mpirun -v -np 6 -machinefile .machines /home/nilton/wien2k/run_lapw -p
> running /home/nilton/wien2k/run_lapw on 6 LINUX ch_p4 processors
> Created /home/nilton/Doutorado/dftCalc/calWien/sny/snse/case/case_vol__-8.0/case/PI24784
> ERROR: option -p4pg does not exist !
> ERROR: option /home/nilton/Doutorado/dftCalc/calWien/sny/snse/case/case_vol__-8.0/case/PI24784 does not exist !
> ERROR: option -p4wd does not exist !
> ERROR: option /home/nilton/Doutorado/dftCalc/calWien/sny/snse/case/case_vol__-8.0/case does not exist !
>   LAPW0 END
> @: Expression Syntax.
>
>  >   stop error
>
> ---------------------------------------------------------------------///-----------------------------------------------------
>
> ---------------------------------------Here is the content of case.dayfile------------------------------
> Calculating case in /home/nilton/Doutorado/dftCalc/calWien/sny/snse/case/case_vol__-8.0/case
> on bodesking.uefs.br <http://bodesking.uefs.br> with PID 24966
> using WIEN2k_06.3 (Release 10/5/2006) in /home/nilton/wien2k6static
>
>
>      start     (Tue Dec 13 17:47:12 BRT 2011) with lapw0 (40/99 to go)
>
>      cycle 1     (Tue Dec 13 17:47:12 BRT 2011)     (40/99 to go)
>
>  >   lapw0 -p    (17:47:12) starting parallel lapw0 at Tue Dec 13 17:47:12 BRT 2011
> -------- .machine0 : processors
> running lapw0 in single mode
> 4.819u 0.097s 0:04.93 99.3%    0+0k 0+0io 0pf+0w
>  >   lapw1  -p      (17:47:17) starting parallel lapw1 at Tue Dec 13 17:47:17 BRT 2011
> ->  starting parallel LAPW1 jobs at Tue Dec 13 17:47:17 BRT 2011
> running LAPW1 in parallel mode (using .machines)
> 0.015u 0.034s 0:00.05 80.0%    0+0k 0+0io 0pf+0w
> error: command   /home/nilton/wien2k/lapw1para lapw1.def   failed
>
>  >   stop error
>
> -----------------------------------------------------------------------------------------------------------
>
> ------------------Content of :parallel file-------------------------------------------------------------
> starting parallel lapw1 at Tue Dec 13 17:47:17 BRT 2011
> _____________________________________________________________________________
>
> Thanks in advance
> Nilton
>
>
> --
> Nilton S. Dantas
> Universidade Estadual de Feira de Santana
> Departamento de Ciências Exatas
> Área de Informática
> Av. Transnordestina, S/N, Bairro Novo Horizonte
> CEP 44036900 - Feira de Santana, Bahia, Brasil
> Tel./Fax +55 75 31618086
> http://www2.ecomp.uefs.br/ <http://www.uefs.br/portal>
>
>
>
> _______________________________________________
> 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: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------