[Wien] A little help with wienk in parallel mode

Peter Blaha pblaha at theochem.tuwien.ac.at
Fri Dec 16 08:58:43 CET 2011

As I said before: Read the usersguide. The structure and meaning of the   .machines file
is described in full detail there.

PS: With the .machines file as given below you should see a total of 20 lapw1_mpi   commands

      MP  MPIRUN commando        : /home/nilton/mpich-1.2.7p1/bin/mpirun -np 10 -machinefile /home/nilton/machines/.machines

This MPIRUN configuration is completely WRONG. Leave it exactly as suggested by WIEN2k during first siteconfig_lapw.

Am 15.12.2011 21:11, schrieb Nilton:
> Dear Blaha,
> thanks a lot for the explanations. It was very usefull.
> Now I am running wien2k in parallel from run_lapw -p command. However, I still have some little doubts about how the script works in parallel mode....
> 1. I just type run_lapw -p and I saw a lot of lapw1,2 processes on my console. I have three quad core computers and I put this information into the .machines files as you can see
> below. But in same times I can see 20, 30 lapw1,2 process in all nodes of the cluster. The question is: how run_lapw control the number of processes? this question is important
> because I would like to run wien from sge engine and in sge script I can set up the number of processes.
> 2. With siteconfig script I set up the MPIRUN variable for
> Current settings:
>       RP  RP_LIB(SCALAPACK+PBLAS): /usr/local/fftw/lib/libfftw_mpi.a /usr/local/fftw/lib/libfftw.a /home/nilton/mpich-1.2.7p1/lib/libmpich.a
>       FP  FPOPT(par.comp.options): -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML
>       MP  MPIRUN commando        : /home/nilton/mpich-1.2.7p1/bin/mpirun -np 10 -machinefile /home/nilton/machines/.machines /home/nilton/wien2k6static/run_lapw
> Here, the questions is: what the purpose of that variable? how can it help wiht run in parallel mode?
> --------------------------------.machines file-------------------------------
> granularity:1
> 1:bodesking.uefs.br:4
> 1:compute-0-0.local:4
> 1:compute-0-1.local:4
> 1:compute-0-1.local:4
> 1:compute-0-1.local:4
> 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


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/

More information about the Wien mailing list