[Pw_forum] problems with running Quantum Espresso in parallel

Axel Kohlmeyer akohlmey at gmail.com
Thu Apr 17 13:03:02 CEST 2014

On Thu, Apr 17, 2014 at 6:41 AM,  <torstein.fjermestad at unito.it> wrote:
> Dear all,
> I recently installed QE on a virtual cluster configured with
> StarCluster.
> QE configures and compiles without errors. However, when I submit a
> parallel calculation on 16 processors, the following is written near the
> start of the output file:
> Parallel version (MPI), running on     1 processors

> The line is repeated 16 times in the output. To me it seems like I am
> actually running 16 single processor calculations that all write to the
> same output file (stdout in this case).

this indicates that you are using an mpirun command that "belongs" to
a different MPI library than the one the pw.x you are using was
compiled with. please have a close look at the version output, to see
if it is really the pw.x you expect to be using. also re-check the
cluster documentation that you include the correct mpirun matching
your MPI.

> The way I submit this calculation, is the following:
> I write the following submit script (submit.sh):
> cp /path/to/executable/pw.x
> mpirun -np 16 pw.x -in input.inp

here is a problem: unlike on windows, the current directory is not
part of the search path, so you would have to use './pw.x' instead of
to use the pw.x directory in your current working directory (unless
you have changed your profile to have '.' included in your $PATH
variable, which is a very, very bad idea).

> Then I submit the job with the following command:
> qsub -cwd -pe orte 16 ./submit.sh
> The queuing system of StarCluster is Open Grid Scheduler.
> For the line in the submit script, I have also tried several
> alternatives such as:
> mpirun pw.x -in input.inp
> mpirun pw.x -inp input.inp
> mpirun -np 16 pw.x -inp input.inp
> mpirun -np 16 pw.x < input.inp
> In the archives of this mailing list I have seen some similar problems,
> but in spite of this I was still not able to solve my problem.
> I would appreciate very much if someone could give me suggestions on
> how to solve the problem.
> Thanks in advance.
> Yours sincerely,
> Torstein Fjermestad
> University of Turin,
> Italy
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Dr. Axel Kohlmeyer  akohlmey at gmail.com  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.

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