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<p>Hi prof Blaha,</p>
<p><br>
</p>
<p> Thanks for your reply. srun -n_NP_ option didn't work either.</p>
<p>I will check if I can compile with mpirun option in our system.</p>
<p><br>
</p>
<p>Fhokrul </p>
<br>
<br>
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<div id="x_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of Peter Blaha <pblaha@theochem.tuwien.ac.at><br>
<b>Sent:</b> Monday, June 13, 2016 8:54 AM<br>
<b>To:</b> A Mailing list for WIEN2k users<br>
<b>Subject:</b> Re: [Wien] Running parallel job with Slurm+intel mpi</font>
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<div class="PlainText">No, the srun command cannot work with these options, but need other
<br>
switches.<br>
Most likely in WIEN2k_14.2 you will have to use mpirun, or try:<br>
<br>
srun -n_NP_ (i.e. without the blank between n and _NP_)<br>
<br>
<br>
In the next version, we will have support for srun, but at least for <br>
mixed k-point+mpi-support it requires also a small change in the <br>
lapw*para scripts.<br>
<br>
<br>
<br>
On 06/09/2016 04:29 PM, Md. Fhokrul Islam wrote:<br>
> Dear Wien2k users,<br>
><br>
><br>
> I am trying to do some calculation with a large system with mpi<br>
> version but having problem with<br>
><br>
> running the job. I have compiled Wien2k 14.2 with intel libraries and<br>
> have generated all mpi executables.<br>
><br>
> But our system requires us to use srun instead of mpirun. So I have<br>
> changed parallel options to<br>
><br>
><br>
> srun -n _NP_ -machinefile _HOSTS_ _EXEC_.<br>
><br>
><br>
> I also have tried other options that I saw in the mailing list<br>
><br>
><br>
> srun -n _NP_<br>
><br>
><br>
> but that didn't work. No new files are created and the dayfile is stuck<br>
><br>
> in lapw0.<br>
><br>
><br>
> case.dayfile:<br>
> ----------------------------------<br>
> Calculating GaAs in /lunarc/nobackup/users/eishfh/WIEN2k/test/GaAs<br>
> on au054 with PID 189944<br>
> using WIEN2k_14.2 (Release 15/10/2014) in<br>
> /lunarc/nobackup/users/eishfh/SRC/Wien2k14.2-mpi<br>
><br>
><br>
> start (Thu Jun 9 13:14:39 CEST 2016) with lapw0 (100/99 to go)<br>
><br>
> cycle 1 (Thu Jun 9 13:14:39 CEST 2016) (100/99 to go)<br>
><br>
> > lapw0 -p (13:14:39) starting parallel lapw0 at Thu Jun 9<br>
> 13:14:39 CEST 2016<br>
> -------- .machine0 : 4 processors<br>
> -------------------<br>
><br>
><br>
> I understood from the userguide that the -p option in runsp_lapw picks up<br>
><br>
> mpi version depending on the form of the .machines file. Here is the<br>
><br>
> .machines file that I have used for this test calculation.<br>
><br>
><br>
> #<br>
> lapw0:au165 au165 au165 au165<br>
> 1:au165 au165 au165 au165<br>
> granularity:1<br>
> extrafine:1<br>
> lapw2_vector_split:2<br>
><br>
> So I am wondering if anyone can tell me how can I fix the problem.<br>
><br>
> Thanks,<br>
><br>
> Fhokrul<br>
><br>
><br>
><br>
><br>
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-- <br>
<br>
P.Blaha<br>
--------------------------------------------------------------------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
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