[StarCluster] compiling MPI applications on starcluster

[Torstein Fjermestad]

Dear all,

I recently tried to compile an application (Quantum Espresso,
http://www.quantum-espresso.org/) to be used for parallel computations on
StarCluster. The installation procedure of the application consists of the
standard "./configure + make" steps.  At the end of the output from
./configure, the statement "Parallel environment detected successfully.\
Configured for compilation of parallel executables." appears.

The compilation with "make" completes without errors. I then run the
application in the following way:

I first write a submit script (submit.sh) with the following content:

cp /path/to/executable/pw.x .
mpirun ./pw.x -in input.inp

I then submit the job to the queueing system with the following command

qsub -cwd -pe orte 16 ./submit.sh

However, in the output of the calculation, the following line is repeated
16 times:

Parallel version (MPI), running on 1 processors

It therefore seems like the program runs 16 1 processor calculations that
all write to the same output.

I wrote about this problem to the mailing list of Quantum Espresso, and I
got the suggestion that perhaps the mpirun belonged to a different MPI
library than pw.x (a particular package of Quantum Espresso) was compiled
with.

I compiled pw.x on the same cluster as I executed mpirun. Are there several
versions of openMPI on the AMIs provided by StarCluster? In that case, how
can I choose the correct one.

Perhaps the problem has a different cause. Does anyone have suggestions on
how to solve it?

Thanks in advance for your help.

Yours sincerely,
Torstein Fjermestad
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