Discussion group for the ARIA software

["Benedikt Soeldner" <benedikt.soeldner AT tu-dortmund.de>]

Dear Aria discussion group,

since a few months, I'm running my Aria calculations on a cluster managed
with the Slurm scheduling system. Unfortunately, I didn't find out yet,
how to run Aria, i.e., the CNS calculation processes, on multiple nodes in
parallel. Does anyone of you know if and how this works?

At the moment, I start my Aria calculations by submitting a job script,
which looks like the following:

#!/bin/bash -l
#SBATCH --job-name=Aria-Project_run01
#SBATCH --output=Aria-Project_run01.out
#SBATCH --error=Aria-Project_run01.err
#SBATCH --partition=short
#SBATCH --ntasks=1
#SBATCH --cpus-per-task=20
#SBATCH --mem=8G
module purge
module load python/2.7.18
cd /.../Aria-Project
srun python -O /.../programs/aria2.3.2/aria2.py --output=run01msg.txt
Aria-Project_run01.xml

And in the Aria project file, the following lines are written:

    <job_manager default_command="csh -f">
      <host enabled="yes" command="csh -f"
executable="/.../programs/cns_solve_1.21/intel-x86_64bit-linux/bin/cns_solve"
n_cpu="20" use_absolute_path="yes"/>
    </job_manager>

When I increase the number of nodes (#SBATCH --nodes=... in the job
script), the job still runs just on one node, as there is only one initial
task. I guess, the lines above from the project file also need to be
modified somehow and not only in the Slurm job script. Do you know, how
these two files should look like? Or do I need to modify other files in
addition?

Thank you for your help!

Best regards,

Benedikt Söldner

--------------------------------------
Benedikt Söldner (PhD student)
benedikt.soeldner AT tu-dortmund.de
Technical University Dortmund, Germany
Research group of Prof. Dr. Rasmus Linser