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Sounds like a nasty problem …  In terms of strategy, I think the first
thing should be to find out if the node is really to blame.  If so,
you have to convince the admins and/or find a way to avoid it.  If
not, you can turn to figuring out whatever else (presumably in your
Wien2k setup) is causing the trouble.

On 09/24/2015 07:37 PM, Luis Ogando wrote:
> First of all, I wonder: To what extent is this problem
> reproducible? E.g., does your job always run on the same 4 nodes?
> 
> Yes.
> 
> Is it always the same node(s) that are slow?
> 
> Yes

It seems unusual that your job should always be assigned the same
nodes, but okay.  If you get your job to run on a different set it
could help establish if the node is really to blame.  In some queuing
systems, you can request specific nodes.  Or you could submit two
copies of your job.

> The strangest part: at the beginning of this month, the same
> calculation was running properly. I had a crash for convergence
> problems and when I reduced the "mixing factor" in case.inm (it is
> now 0.04 in pre-convergence scf cycle) the problems started.
> Obviously, I do not believe that the mixing factor is the problem.
> 
> No. All the executables are running slowly in the problematic
> node.

I would try to widen the tests then -- restart the calculation from
scratch, try a different case, try other programs …

> Users can do nothing. The administrator sent me the "top's" and I
> have asked him for simultaneous ones.

Like I said, even if you have no direct access you can put it in a job
script.  Something along these lines (in bash):

run &

pid=$(jobs -p %1)

while [[ "$(jobs)" ]]; do
   for n in $NODES; do
      ssh $n top -bn1 >>$n.top
      # plus whatever else you want to check
   done
done

wait



        Elias

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