Submit job with python code (mpi4py) on HPC cluster

Question

I am working a python code with MPI (mpi4py) and I want to implement my code across many nodes (each node has 16 processors) in a queue in a HPC cluster.

My code is structured as below:

from mpi4py import MPI

comm = MPI.COMM_WORLD 
size = comm.Get_size()
rank = comm.Get_rank()

count = 0
for i in range(1, size):
    if rank == i:
        for j in range(5):
            res = some_function(some_argument)
            comm.send(res, dest=0, tag=count) 

I am able to run this code perfectly fine on the head node of the cluster using the command

$mpirun -np 48 python codename.py

Here "code" is the name of the python script and in the given example, I am choosing 48 processors. On the head node, for my specific task, the job takes about 1 second to finish (and it successfully gives the desired output).

However, when I run try to submit this same exact code as a job on one of the queues of the HPC cluster, it keeps running for a very long time (many hours) (doesn't finish) and I have to manually kill the job after a day or so. Also, it doesn't give the expected output.

Here is the pbs file that I am using,

#!/bin/sh

#PBS -l nodes=3:ppn=16 
#PBS -N phy
#PBS -m abe
#PBS -l walltime=23:00:00
#PBS -j eo
#PBS -q queue_name

cd $PBS_O_WORKDIR
echo 'This job started on: ' `date`

module load python27-extras
mpirun -np 48 python codename.py

I use the command qsub jobname.pbs to submit the job.

I am confused as to why the code should run perfectly fine on the head node, but run into this problem when I submit this job to run the code across many processors in a queue. I am presuming that I may need to change the pbs script. I will be really thankful if someone can suggest what I should do to run such a MPI script as a job on a queue in a HPC cluster.

Answer 1

Didn't need to change my code. This is the pbs script that worked. =)

Apparently, I needed to call the appropriate mpirun in the job script, so that when the code runs in the clusters, it uses the same mpirun as that was being used in head node.

This is the line which made the difference: /opt/intel/impi/4.1.1.036/intel64/bin/mpirun

This is the job script which worked.

#!/bin/sh

#PBS -l nodes=3:ppn=16
#PBS -N phy
#PBS -m abe
#PBS -l walltime=23:00:00
#PBS -j eo
#PBS -q queue_name

cd $PBS_O_WORKDIR
export OMP_NUM_THREADS=16
export I_MPI_PIN=off
echo 'This job started on: ' `date`

/opt/intel/impi/4.1.1.036/intel64/bin/mpirun -np 48 python codename.py