<div dir="ltr"><div><div><div>Dear all,<br><br></div>I recently tried to compile an application (Quantum Espresso, <a href="http://www.quantum-espresso.org/">http://www.quantum-espresso.org/</a>) 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.\<br>
Configured for compilation of parallel executables." appears. <br><br></div>The compilation with "make" completes without errors. I then run the application in the following way:<br><br></div>I first write a submit script (submit.sh) with the following content:<br>
<br>cp /path/to/executable/pw.x .
<br>mpirun ./pw.x -in input.inp
<div><div><br>I then submit the job to the queueing system with the following command <br> <br>qsub -cwd -pe orte 16 ./submit.sh<br><br></div><div>However, in the output of the calculation, the following line is repeated 16 times:<br>
<br>Parallel version (MPI), running on 1 processors<br><br></div><div>It therefore seems like the program runs 16 1 processor calculations that all write to the same output. <br><br></div><div>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. <br>
<br></div><div>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.<br><br></div><div>Perhaps the problem has a different cause. Does anyone have suggestions on how to solve it?<br>
<br></div><div>Thanks in advance for your help.<br><br></div><div>Yours sincerely,<br></div><div>Torstein Fjermestad<br></div><div><br></div><div><pre><br></pre><br></div><div><br><br><br></div></div></div>