[Wien] .machines for several nodes

[Laurence Marks]

Do not call mpirun yourself -- it is called by run_lapw.

What is your $WIENROOT/parallel_options file? It was setup during
installation, and needs to be correct for your srun environment.

What is in case.scf0, case.output000* and lapw0.error? These may indicate
what you did wrong.

_____
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Mon, Oct 12, 2020, 15:17 Christian Søndergaard Pedersen <chrsop at dtu.dk>
wrote:

> Dear everybody
>
>
> I am following up on this thread to report on two separate errors in my
> attempts to properly parallellize a calculation. For the first, a
> calculation utilized 0.00% of available CPU resources. My .machines file
> looks like this:
>
>
> #
> dstart:g004:8 g010:8 g011:8 g040:8
> lapw0:g004:8 g010:8 g011:8 g040:8
> 1:g004:16
> 1:g010:16
> 1:g011:16
> 1:g040:16
>
> With my submit script calling the following commands:
>
>
> srun hostname -s > slurm.hosts
>
> run_lapw -p
>
> x qtl -p -telnes
>
>
> Of course, the job didn't reach x qtl. The resultant case.dayfile is
> short, so I am dumping all of it here:
>
> Calculating test-machines in /path/to/directory
> on node.host.name.dtu.dk with PID XXXXX
> using WIEN2k_19.1 (Release 25/6/2019) in
> /path/to/installation/directory/WIEN2k/19.1-intel-2019a
>
>
>     start       (Mon Oct 12 19:04:06 CEST 2020) with lapw0 (40/99 to go)
>
>     cycle 1     (Mon Oct 12 19:04:06 CEST 2020)         (40/99 to go)
>
> >   lapw0   -p  (19:04:06) starting parallel lapw0 at Mon Oct 12 19:04:06
> CEST 2020
> -------- .machine0 : 32 processors
> [1] 16095
>
>
> The .machine0 file displays the lines
>
> g004 [repeated for 8 lines]
> g010 [repeated for 8 lines]
> g011 [repeated for 8 lines]
> g040 [repeated for 8 lines]
>
> which tells me that the .machines file works as intended, and that the
> cause of the problem is located somewhere else. Which brings me to the
> second error, which occured when I tried calling mpirun explicitly like so:
>
> srun hostname -s > slurm.hosts
> mpirun run_lapw -p
> mpirun qtl -p -telnes
>
> from within the job script. This crashed the job right away. The
> lapw0.error file prints out "Error in Parallel lapw0" and "check ERROR
> FILES!" a number of times. The case.clmsum file is present and looks
> correct, and the .machines file looks like the one from before (with
> different node numbers). However, the .machine0 file now looks like:
>
> g094
> g094
> g094
> g081
> g081
> g08g094
> g094
> g094
> g094
> g094
> [...]
>
> I.e. there's an error on line 6, where a node is not properly named and a
> line break is missing. The dayfile repeatedly prints out "> stop error" a
> total of sixteen times. I don't know if the above .machine0 file is the
> culprit, but it seems the obvious conclusion. Any help in this matter will
> be much appreciated.
>
> Best regards
> Christian
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