[Wien] .machines for several nodes

[Peter Blaha]

To run a single program for testing, do:

x lapw0 -p

(after creation of .machines.)

Then check all error files, but in particular also the slurm-output 
(whatever it is called on your machines. It probably gives some messages 
like library xxxx not found or so, which is needed for additional debugging.

AND:

We still don't know how many cores your nodes have

We still don't know your compiler options (WIEN2k_OPTIONS, 
parallel_options)  and if the compilation of eg. lapw0_mpi did work at 
all (compile.msg in SRC_lapw0).

Am 12.10.2020 um 22:17 schrieb Christian Søndergaard Pedersen:
> 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
> 
> _______________________________________________
> 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
> 

-- 
--------------------------------------------------------------------------
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/tc_blaha-------------------------------------------------------------------------