Please study the syntax for the .machines files.
Only dstart, lapw0 or nlvdw have specific program:xxx entries.
The lapw1/2 parallelization is done via lines like:
speed:hostname:nodes
So you need a line like:
1:g008:4 g021:4 g025:4 g028:4
This would span ONE lapw1/2 jobs with mpi on 16 cores
alternatively, if you want k-parallelism, lines like
1:g008:4
1:g021:4
1:g025:4
1:g028:4
should do 4 k-parallel jobs, each running with 4 mpi-tasks.
However, since mpi diagonalization may have some overhead compared to
sequential lapw1/2 (in particular when using SCALAPack and not ELPA), an
alternative is to use k-point + omp parallelization:
1:g008
1:g021
1:g025
1:g028
omp_global:4
omp_lapw0:1
Regards
On 10/12/20 9:06 AM, Christian Søndergaard Pedersen wrote:
Hello everybody
I am new to WIEN2k, and am struggling with parallellizing calculations
on our HPC cluster beyond what can be achieved using OMP. In particular,
I want to execute run_lapw and/or runsp_lapw running on four identical
nodes (16 cores each), parallellizing over k points (unless there's a
more efficient scheme). To achieve this, I try to mimic the example from
the User Guide (without the extra Alpha node), but my .machines-file
does not work the way I intended. This is what I have:
#
dstart:g008:4 g021:4 g025:4 g028:4
lapw0:g008:4 g021:4 g025:4 g028:4
lapw1:g008:4 g021:4 g025:4 g028:4
lapw2:g008:4 g021:4 g025:4 g028:4
granularity:1
extrafine:1
The node names gxxx are read from SLURM_JOB_NODELIST in the submit
script, and a couple of regular expressions generate the above lines.
Afterwards, my job script does the following:
srun hostname -s > slurm.hosts
run_lapw -p
which results in a job that idles for the entire walltime and finishes
with a CPU efficiency of 0.00%. I would appreciate any help in figuring
out where I've gone wrong.
Best regards
Christian
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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
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