[Pw_forum] problems with running Quantum Espresso in parallel

torstein.fjermestad at unito.it torstein.fjermestad at unito.it
Thu Apr 17 12:41:50 CEST 2014

Dear all,

I recently installed QE on a virtual cluster configured with 
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).

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

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,

More information about the users mailing list