A-Cluster: Unterschied zwischen den Versionen

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(Login: external hostname)
(Queueing system: Slurm: &-jobs, no mail)
Zeile 11: Zeile 11:
 
* Currently, there's just one ''partiton'': "a-cluster"
 
* Currently, there's just one ''partiton'': "a-cluster"
 
* In the most simple cases, jobs are submitted via <code>sbatch -n</code> ''n'' ''script-name''. The number ''n'' of CPUs is available within the script as <code>$SLURM_NTASKS</code>. It's not necessary to pass it on to <code>mpirun</code>, since the latter evaluates it on its own, anyway.
 
* In the most simple cases, jobs are submitted via <code>sbatch -n</code> ''n'' ''script-name''. The number ''n'' of CPUs is available within the script as <code>$SLURM_NTASKS</code>. It's not necessary to pass it on to <code>mpirun</code>, since the latter evaluates it on its own, anyway.
 +
* Dont use background jobs (<code>&</code>), unless you <code>wait</code> for them before the end of the script.
 +
* Mail notification is not configured, '''yet'''.
 
* <code>srun</code> is intended for interactive jobs (stdin+stdout+stderr stay attached to the terminal) and its <code>-n</code> doesn't only reserve ''n'' cores but starts ''n'' jobs. (Those shouldn't contain <code>mpirun</code>, otherwise you'd end up with ''n''² busy cores.)
 
* <code>srun</code> is intended for interactive jobs (stdin+stdout+stderr stay attached to the terminal) and its <code>-n</code> doesn't only reserve ''n'' cores but starts ''n'' jobs. (Those shouldn't contain <code>mpirun</code>, otherwise you'd end up with ''n''² busy cores.)
 
* The assignment of cores can be non-trivial (cf. also [[Slurm/Task-Affinity|task affinity]]), some rules:
 
* The assignment of cores can be non-trivial (cf. also [[Slurm/Task-Affinity|task affinity]]), some rules:

Version vom 14. Oktober 2021, 14:14 Uhr

Linux cluster with currently 13 compute nodes (CPUs: 416 cores, GPUs: 8x RTX 2080 + 18x RTX 3090), purchased by Ana Vila Verde and Christopher Stein

Login

External Hostname is a-cluster.physik.uni-due.de (134.91.59.16), internal hostname is stor2.

Queueing system: Slurm

  • sinfo displays the cluster's total load.
  • squeue shows running jobs.
  • Currently, there's just one partiton: "a-cluster"
  • In the most simple cases, jobs are submitted via sbatch -n n script-name. The number n of CPUs is available within the script as $SLURM_NTASKS. It's not necessary to pass it on to mpirun, since the latter evaluates it on its own, anyway.
  • Dont use background jobs (&), unless you wait for them before the end of the script.
  • Mail notification is not configured, yet.
  • srun is intended for interactive jobs (stdin+stdout+stderr stay attached to the terminal) and its -n doesn't only reserve n cores but starts n jobs. (Those shouldn't contain mpirun, otherwise you'd end up with n² busy cores.)
  • The assignment of cores can be non-trivial (cf. also task affinity), some rules:
    • gromacs: Don't use its -pin options.

Simulation Software

... installed (on the compute nodes)

The module system is not involved. Instead, scripts provided by the software set the environment.

AMBER

  • /usr/local/amber18
  • /usr/local/amber20 (provides parmed as well)

Script to source therein (assuming bash): amber.sh

GROMACS

(not all tested)

  • /usr/local/gromacs-2018.3
  • /usr/local/gromacs-2020.4
  • /usr/local/gromacs-3.3.4
  • /usr/local/gromacs-4.6.4
  • /usr/local/gromacs-5.0.1
  • /usr/local/gromacs-5.1.1

Script to source therein (assuming bash): bin/GMXRC.bash

Intel Compiler & Co.

  • is located in /opt/intel/oneapi
  • must be made available via module use /opt/intel/oneapi/modulefiles (unless you include /opt/intel/oneapi/modulefiles in your MODULEPATH), then module avail lists the available modules.