Batch Jobs - bwUniCluster Features

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This article contains information on features of the batch job system only applicable on bwUniCluster.

Job Submission

msub Command

The bwUniCluster supports the following additional msub option(s):

bwUniCluster additional msub Options
Command line Script Purpose
-I Declares the job is to be run interactively.



msub -l resource_list

No deviation or additional features to general batch job setting.

msub -q queues

Compute resources such as walltime, nodes and memory are restricted and must fit into queues. Since requested compute resources are NOT always automatically mapped to the correct queue class, you must add to your msub command the correct queue class. Details are:

msub -q queue
queue node default resources minimum resources maximum resources node access policy
develop thin walltime=00:10:00,procs=1, pmem=4000mb nodes=1 nodes=1:ppn=16, walltime=00:30:00 shared
singlenode thin walltime=00:30:01,procs=1, pmem=4000mb nodes=1, walltime=00:30:01 nodes=1:ppn=16, walltime=3:00:00:00 shared
multinode thin walltime=00:10:00,procs=1, pmem=4000mb nodes=2 nodes=16:ppn=16, walltime=2:00:00:00 singlejob
verylong thin walltime=3:00:00:01,procs=1, pmem=4000mb nodes=1, walltime=3:00:00:01 nodes=1:ppn=16, walltime=6:00:00:00 shared
fat fat walltime=00:10:00,procs=1, pmem=32000mb nodes=1 nodes=1:ppn=32, walltime=3:00:00:00 shared

Note that node access policy=singlejob means that, irrespected of the requested number of cores, node access is exclusive. Default resources of a queue class defines walltime, processes and memory if not explicitly given with msub command. Resource list acronyms walltime, procs, nodes and ppn are described here.


Queue class examples

  • To run your batch job longer than 3 days, please use$ msub -q verylong.
  • To run your batch job on one of the fat nodes, please use$ msub -q fat.



Environment Variables for Batch Jobs

The bwUniCluster expands the common set of MOAB environment variables by the following variable(s):

bwUniCluster specific MOAB variables
Environment variables Description
MOAB_SUBMITDIR Directory of job submission


Since the work load manager MOAB on bwUniCluster uses the resource manager SLURM, the following environment variables of SLURM are added to your environment once your job has started:

SLURM variables
Environment variables Description
SLURM_JOB_CPUS_PER_NODE Number of processes per node dedicated to the job
SLURM_JOB_NODELIST List of nodes dedicated to the job
SLURM_JOB_NUM_NODES Number of nodes dedicated to the job
SLURM_MEM_PER_NODE Memory per node dedicated to the job
SLURM_NPROCS Total number of processes dedicated to the job



Node Monitoring

By default nodes are not used exclusive anless they are requested with -l naccesspolicy=singlejob as described here.
If a Job runs exclusive on one node you may do a ssh login to that node. To get the nodes of your job need to read the environment variable SLURM_JOB_NODELIST, e.g. 

 echo $SLURM_JOB_NODELIST > nodelist



Intel MPI parallel Programs

MPI parallel programs run faster than serial programs on multi CPU and multi core systems. N-fold spawned processes of the MPI program, i.e., MPI tasks, run simultaneously and communicate via the Message Passing Interface (MPI) paradigm. MPI tasks do not share memory but can be spawned over different nodes.

Multiple MPI tasks can not be launched by the MPI parallel program itself but via mpirun, e.g. 4 MPI tasks of my_par_program: 

$ mpirun -n 4 my_par_program


However, this given command can not be directly included in your msub command for submitting as a batch job to the compute cluster, see above.

Generate a wrapper script job_ompi.sh for OpenMPI containing the following lines: 

#!/bin/bash
module load mpi/openmpi/<placeholder_for_version>
# Use when loading OpenMPI in version 1.8.x
mpirun --bind-to core --map-by core -report-bindings my_par_program
# Use when loading OpenMPI in an old version 1.6.x
mpirun -bind-to-core -bycore -report-bindings my_par_program

Attention: Do NOT add mpirun options -n <number_of_processes> or any other option defining processes or nodes, since MOAB instructs mpirun about number of processes and node hostnames. Use ALWAYS the MPI options --bind-to core and --map-by core|socket|node (OpenMPI version 1.8.x). Please type mpirun --help for an explanation of the meaning of the different options of mpirun option --map-by.

Generate a wrapper script for Intel MPI, job_impi.sh containing the following lines: 

#!/bin/bash
module load mpi/impi/<placeholder_for_version>
mpiexec.hydra -bootstrap slurm my_par_program

Attention: Do NOT add mpirun options -n <number_of_processes> or any other option defining processes or nodes, since MOAB instructs mpirun about number of processes and node hostnames. Moreover, replace <placeholder_for_version> with the wished version of Intel MPI to enable the MPI environment.

Considering 4 OpenMPI tasks on a single node, each requiring 1000 MByte, and running for 1 hour, execute: 

$ msub -q singlenode -l nodes=1:ppn=4,pmem=1000mb,walltime=01:00:00 job_ompi.sh


Launching and running 32 Intel MPI tasks on 4 nodes, each requiring 1000 MByte, and running for 5 hours, execute: 

$ msub -q multinode -l nodes=4:ppn=16,pmem=1000mb,walltime=05:00:00 job_impi.sh


Multithreaded + Intel MPI parallel Programs

Multithreaded + MPI parallel Programs

Multithreaded + MPI parallel programs operate faster than serial programs on multi CPUs with multiple cores. All threads of one process share resources such as memory. On the contrary MPI tasks do not share memory but can be spawned over different nodes.

Multiple MPI tasks must be launched by the MPI parallel program mpirun and mpiexec.hydra respectively. For multithreaded programs based on Open Multi-Processing (OpenMP) number of threads are defined by the environment variable OMP_NUM_THREADS. By default this variable is set to 1 (OMP_NUM_THREADS=1).

For OpenMPI a job-script to submit a batch job called job_ompi_omp.sh that runs a MPI program with 4 tasks and an fivefold threaded program ompi_omp_program requiring 6000 MByte of physical memory per process/thread (using 5 threads per MPI task you will get 5*6000 MByte = 30000 MByte per MPI task) and total wall clock time of 3 hours looks like: 

#!/bin/bash
#MSUB -l nodes=2:ppn=10
#MSUB -l walltime=03:00:00
#MSUB -l pmem=6000mb
#MSUB -v MPI_MODULE=mpi/ompi
#MSUB -v OMP_NUM_THREADS=5
#MSUB -v MPIRUN_OPTIONS="--bind-to core --map-by socket:PE=5 -report-bindings"
#MSUB -v EXECUTABLE=./ompi_omp_program
#MSUB -N test_ompi_omp
 
module load ${MPI_MODULE}
TASK_COUNT=$((${MOAB_PROCCOUNT}/${OMP_NUM_THREADS}))
echo "${EXECUTABLE} running on ${MOAB_PROCCOUNT} cores with ${TASK_COUNT} MPI-tasks and ${OMP_NUM_THREADS} threads"
startexe="mpirun -n ${TASK_COUNT} ${MPIRUN_OPTIONS} ${EXECUTABLE}"
echo $startexe
exec $startexe

Execute the script job_ompi_omp.sh adding the queue class multinode to your msub command: 

$ msub -q multinode job_ompi_omp.sh


With the mpirun option --bind-to core MPI tasks and OpenMP threads are bound to physical cores. With the option --map-by socket:PE=<value> (neighbored) MPI tasks will be attached to different sockets and each MPI task is bound to the (in <value>) specified number of cpus. <value> must be set to ${OMP_NUM_THREADS}.

Old OpenMPI version 1.6.x: With the mpirun option -bind-to-core MPI tasks and OpenMP threads are bound to physical cores. With the option -bysocket (neighbored) MPI tasks will be attached to different sockets and the option -cpus-per-proc <value> binds each MPI task to the (in <value>) specified number of cpus. <value> must be set to ${OMP_NUM_THREADS}.

The option -report-bindings shows the bindings between MPI tasks and physical cores.

The mpirun-options --bind-to core, --map-by socket|...|node:PE=<value> should always be used when running a multithreaded MPI program. (OpenMPI version 1.6.x: The mpirun-options -bind-to-core, -bysocket|-bynode and -cpus-per-proc <value> should always be used when running a multithreaded MPI program.)


For Intel MPI a job-script to submit a batch job called job_impi_omp.sh that runs a Intel MPI program with 8 tasks and a tenfold threaded program impi_omp_program requiring 32000 MByte of total physical memory per task and total wall clock time of 6 hours looks like: 

#!/bin/bash
#MSUB -l nodes=4:ppn=20
#MSUB -l walltime=06:00:00
#MSUB -l pmem=3200mb
#MSUB -v MPI_MODULE=mpi/impi
#MSUB -v OMP_NUM_THREADS=10
#MSUB -v MPIRUN_OPTIONS="-binding "domain=omp" -print-rank-map -ppn 2 -envall"
#MSUB -v EXE=./impi_omp_program
#MSUB -N test_impi_omp

#If using more than one MPI task per node please set
export KMP_AFFINITY=scatter
#export KMP_AFFINITY=verbose,scatter  prints messages concerning the supported affinity 
#KMP_AFFINITY Description: https://software.intel.com/en-us/node/524790#KMP_AFFINITY_ENVIRONMENT_VARIABLE
 
module load ${MPI_MODULE}
TASK_COUNT=$((${MOAB_PROCCOUNT}/${OMP_NUM_THREADS}))
echo "${EXE} running on ${MOAB_PROCCOUNT} cores with ${TASK_COUNT} MPI-tasks and ${OMP_NUM_THREADS} threads"
startexe="mpiexec.hydra -bootstrap slurm ${MPIRUN_OPTIONS} -n ${TASK_COUNT} ${EXE}"
echo $startexe
exec $startexe

Using Intel compiler the environment variable KMP_AFFINITY switches on binding of threads to specific cores. If you only run one MPI task per node please set KMP_AFFINITY=compact,1,0.


Execute the script job_impi_omp.sh adding the queue class multinode to your msub command: 

$ msub -q multinode job_impi_omp.sh


The mpirun option -print-rank-map shows the bindings between MPI tasks and nodes (not very beneficial). The option -binding binds MPI tasks (processes) to a particular processor; domain=omp means that the domain size is determined by the number of threads. In the above examples (2 MPI tasks per node) you could also choose -binding "cell=unit;map=bunch"; this binding maps one MPI process to each socket.

Interactive Jobs

Interactive jobs on bwUniCluster must NOT run on the logins nodes, however resources for interactive jobs can be requested using msub. Considering a serial application with a graphical frontend that requires 5000 MByte of memory and limiting the interactive run to 2 hours execute the following: 

$ msub  -I  -V  -l nodes=1:ppn=1 -l walltime=0:02:00:00

The option -V defines that all environment variables are exported to the compute node of the interactive session. After execution of this command DO NOT CLOSE your current terminal session but wait until the queueing system MOAB has granted you the requested resources on the compute system. Once granted you will be automatically logged on the dedicated resource. Now you have an interactive session with 1 core and 5000 MByte of memory on the compute system for 2 hours. Simply execute now your application: 

$ cd to_path
$ ./application

Note that, once the walltime limit has been reached you will be automatically logged out of the compute system.

Chain Jobs

The CPU time requirements of many applications exceed the limits of the job classes. In those situations it is recommended to solve the problem by a job chain. A job chain is a sequence of jobs where each job automatically starts its successor. 

#!/bin/bash
##################################################
## simple job run template for bwUniCluster     ##
## to run chain jobs with MOAB                  ##
##################################################
##
## usage :
##         msub -v myloop_counter=0 ./moab_chain_job.sh


#MSUB -l nodes=1:ppn=1
#MSUB -l walltime=00:00:05
#MSUB -l pmem=50mb
#MSUB -q develop
#MSUB -N chain

## Defaults
loop_max=10
cmd='sleep 2'

## Check if counter environment variable is set
if [ -z "${myloop_counter}" ] ; then
   echo "  ERROR: myloop_counter is undefined, stop chain job"
   exit 1
fi

## only continue if below loop_max
if [ ${myloop_counter} -lt ${loop_max} ] ; then

   ## increase counter
   let myloop_counter+=1

   ## print current Job number
   echo "  Chain job iteration = ${myloop_counter}"

   ## Define your command
   cmd='sleep 2'
   echo "  -> executing ${cmd}"
   ${cmd}

   if [ $? -eq 0 ] ; then
      ## continue only if last command was successful
      msub -v myloop_counter=${myloop_counter} ./moab_chain_job.sh
   else
      ## Terminate chain
      echo "  ERROR: ${cmd} of chain job no. ${myloop_counter} terminated unexpectedly"
      exit 1
   fi
fi


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