[Wien] Running parallel job with Slurm+intel mpi

[Peter Blaha]

No, the srun command cannot work with these options, but need other 
switches.
Most likely in WIEN2k_14.2 you will have to use   mpirun, or try:

srun -n_NP_   (i.e. without the blank between n and _NP_)


In the next version, we will have support for srun, but at least for 
mixed k-point+mpi-support it requires also a small change in the 
lapw*para scripts.



On 06/09/2016 04:29 PM, Md. Fhokrul Islam wrote:
> Dear Wien2k users,
>
>
>       I am trying to do some calculation with a large system with mpi
> version but having problem with
>
> running the job. I have compiled Wien2k 14.2 with intel libraries and
> have generated all mpi executables.
>
> But our system requires us to use srun instead of mpirun. So I have
> changed parallel options to
>
>
> srun -n _NP_ -machinefile _HOSTS_ _EXEC_.
>
>
> I also have tried other options that I saw in the mailing list
>
>
>      srun -n _NP_
>
>
> but that didn't work. No new files are created and the dayfile is stuck
>
> in lapw0.
>
>
> case.dayfile:
> ----------------------------------
> Calculating GaAs in /lunarc/nobackup/users/eishfh/WIEN2k/test/GaAs
> on au054 with PID 189944
> using WIEN2k_14.2 (Release 15/10/2014) in
> /lunarc/nobackup/users/eishfh/SRC/Wien2k14.2-mpi
>
>
>      start       (Thu Jun  9 13:14:39 CEST 2016) with lapw0 (100/99 to go)
>
>      cycle 1     (Thu Jun  9 13:14:39 CEST 2016)         (100/99 to go)
>
>  >   lapw0 -p    (13:14:39) starting parallel lapw0 at Thu Jun  9
> 13:14:39 CEST 2016
> -------- .machine0 : 4 processors
> -------------------
>
>
> I understood from the userguide that the -p option in runsp_lapw picks up
>
> mpi version depending on the form of the .machines file. Here is the
>
> .machines file that I have used for this test calculation.
>
>
> #
> lapw0:au165 au165 au165 au165
> 1:au165 au165 au165 au165
> granularity:1
> extrafine:1
> lapw2_vector_split:2
>
> So I am wondering if anyone can tell me how can I fix the problem.
>
> Thanks,
>
> Fhokrul
>
>
>
>
> _______________________________________________
> 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
>

-- 

                                       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    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
--------------------------------------------------------------------------
_______________________________________________
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