capacity-computing.md



Capacity computing

Introduction
In many cases, it is useful to submit huge (>100+) number of
computational jobs into the PBS queue system. Huge number of (small)
jobs is one of the most effective ways to execute embarrassingly
parallel calculations, achieving best runtime, throughput and computer
utilization.
However, executing huge number of jobs via the PBS queue may strain the
system. This strain may result in slow response to commands, inefficient
scheduling and overall degradation of performance and user experience,
for all users. For this reason, the number of jobs is limited to 100
per user, 1000 per job array
Please follow one of the procedures below, in case you wish to schedule
more than >100 jobs at a time.

Use Job arrays
when running huge number of
multithread
(bound to one node only) or multinode (multithread across
several nodes) jobs
Use GNU
parallel when
running single core jobs
CombineGNU parallel with Job
arrays 
when running huge number of single core jobs


Policy

A user is allowed to submit at most 100 jobs. Each job may be a job
array.
The array size is at most 1000 subjobs.


Job arrays
Huge number of jobs may be easily submitted and managed as a job array.
A job array is a compact representation of many jobs, called subjobs.
The subjobs share the same job script, and have the same values for all
attributes and resources, with the following exceptions:

each subjob has a unique index, $PBS_ARRAY_INDEX
job Identifiers of subjobs only differ by their indices
the state of subjobs can differ (R,Q,...etc.)

All subjobs within a job array have the same scheduling priority and
schedule as independent jobs.
Entire job array is submitted through a single qsub command and may be
managed by qdel, qalter, qhold, qrls and qsig commands as a single job.

Shared jobscript
All subjobs in job array use the very same, single jobscript. Each
subjob runs its own instance of the jobscript. The instances execute
different work controlled by $PBS_ARRAY_INDEX variable.
Example:
Assume we have 900 input files with name beginning with "file" (e. g.
file001, ..., file900). Assume we would like to use each of these input
files with program executable myprog.x, each as a separate job.
First, we create a tasklist file (or subjobs list), listing all tasks
(subjobs) - all input files in our example:
$ find . -name 'file*' > tasklist
Then we create jobscript:
`
#!/bin/bash
#PBS -A PROJECT_ID
#PBS -q qprod
#PBS -l select=1:ncpus=16,walltime=02:00:00

change to local scratch directory
SCR=/lscratch/$PBS_JOBID
mkdir -p $SCR ; cd $SCR || exit

get individual tasks from tasklist with index from PBS JOB ARRAY
TASK=(sed -n "{PBS_ARRAY_INDEX}p" $PBS_O_WORKDIR/tasklist)

copy input file and executable to scratch
cp PBS_O_WORKDIR/TASK input ; cp $PBS_O_WORKDIR/myprog.x .

execute the calculation
./myprog.x < input > output

copy output file to submit directory
cp output PBS_O_WORKDIR/TASK.out
`
In this example, the submit directory holds the 900 input files,
executable myprog.x and the jobscript file. As input for each run, we
take the filename of input file from created tasklist file. We copy the
input file to local scratch /lscratch/PBS_JOBID, execute the myprog.x and copy the output file back to >the submit directory, under the TASK.out name. The myprog.x runs on one node only and must
use threads to run in parallel. Be aware, that if the myprog.x is not
multithreaded, then all the jobs are run as single thread programs
in sequential manner. Due to allocation of the whole node, the
accounted time is equal to the usage of whole node**, while using only
1/16 of the node!
If huge number of parallel multicore (in means of multinode multithread,
e. g. MPI enabled) jobs is needed to run, then a job array approach
should also be used. The main difference compared to previous example
using one node is that the local scratch should not be used (as it's not
shared between nodes) and MPI or other technique for parallel multinode
run has to be used properly.

Submit the job array
To submit the job array, use the qsub -J command. The 900 jobs of the
example above may
be submitted like this:
$ qsub -N JOBNAME -J 1-900 jobscript 12345[].dm2
In this example, we submit a job array of 900 subjobs. Each subjob will
run on full node and is assumed to take less than 2 hours (please note
the #PBS directives in the beginning of the jobscript file, dont'
forget to set your valid PROJECT_ID and desired queue).
Sometimes for testing purposes, you may need to submit only one-element
array. This is not allowed by PBSPro, but there's a workaround:
$ qsub -N JOBNAME -J 9-10:2 jobscript
This will only choose the lower index (9 in this example) for
submitting/running your job.

Manage the job array
Check status of the job array by the qstat command.
`
$ qstat -a 12345[].dm2
dm2:
Req'd  Req'd   Elap
Job ID          Username Queue    Jobname    SessID NDS TSK Memory Time  S Time
--------------- -------- --  |---|---| ------ --- --- ------ ----- - -----
12345[].dm2     user2    qprod    xx          13516   1  16    --  00:50 B 00:02
`
The status B means that some subjobs are already running.
Check status of the first 100 subjobs by the qstat command.
`
$ qstat -a 12345[1-100].dm2
dm2:
Req'd  Req'd   Elap
Job ID          Username Queue    Jobname    SessID NDS TSK Memory Time  S Time
--------------- -------- --  |---|---| ------ --- --- ------ ----- - -----
12345[1].dm2    user2    qprod    xx          13516   1  16    --  00:50 R 00:02
12345[2].dm2    user2    qprod    xx          13516   1  16    --  00:50 R 00:02
12345[3].dm2    user2    qprod    xx          13516   1  16    --  00:50 R 00:01
12345[4].dm2    user2    qprod    xx          13516   1  16    --  00:50 Q   --
.             .        .      .             .    .   .     .    .   .    .
,             .        .      .             .    .   .     .    .   .    .
12345[100].dm2  user2    qprod    xx          13516   1  16    --  00:50 Q   --
`
Delete the entire job array. Running subjobs will be killed, queueing
subjobs will be deleted.
$ qdel 12345[].dm2
Deleting large job arrays may take a while.
Display status information for all user's jobs, job arrays, and subjobs.
$ qstat -u $USER -t
Display status information for all user's subjobs.
$ qstat -u $USER -tJ
Read more on job arrays in the PBSPro Users
guide.

GNU parallel
Use GNU parallel to run many single core tasks on one node.
GNU parallel is a shell tool for executing jobs in parallel using one or
more computers. A job can be a single command or a small script that has
to be run for each of the lines in the input. GNU parallel is most
useful in running single core jobs via the queue system on  Anselm.
For more information and examples see the parallel man page:
$ module add parallel $ man parallel

GNU parallel jobscript
The GNU parallel shell executes multiple instances of the jobscript
using all cores on the node. The instances execute different work,
controlled by the $PARALLEL_SEQ variable.
Example:
Assume we have 101 input files with name beginning with "file" (e. g.
file001, ..., file101). Assume we would like to use each of these input
files with program executable myprog.x, each as a separate single core
job. We call these single core jobs tasks.
First, we create a tasklist file, listing all tasks - all input files in
our example:
$ find . -name 'file*' > tasklist
Then we create jobscript:
`
#!/bin/bash
#PBS -A PROJECT_ID
#PBS -q qprod
#PBS -l select=1:ncpus=16,walltime=02:00:00
[ -z "$PARALLEL_SEQ" ] &&
{ module add parallel ; exec parallel -a $PBS_O_WORKDIR/tasklist $0 ; }

change to local scratch directory
SCR=/lscratch/PBS_JOBID/PARALLEL_SEQ
mkdir -p $SCR ; cd $SCR || exit

get individual task from tasklist
TASK=$1  

copy input file and executable to scratch
cp PBS_O_WORKDIR/TASK input

execute the calculation
cat  input > output

copy output file to submit directory
cp output PBS_O_WORKDIR/TASK.out
`
In this example, tasks from tasklist are executed via the GNU
parallel. The jobscript executes multiple instances of itself in
parallel, on all cores of the node. Once an instace of jobscript is
finished, new instance starts until all entries in tasklist are
processed. Currently processed entry of the joblist may be retrieved via
$1 variable. Variable $TASK expands to one of the input filenames from
tasklist. We copy the input file to local scratch, execute the myprog.x
and copy the output file back to the submit directory, under the
$TASK.out name. 

Submit the job
To submit the job, use the qsub command. The 101 tasks' job of the
example above may be
submitted like this:
$ qsub -N JOBNAME jobscript 12345.dm2
In this example, we submit a job of 101 tasks. 16 input files will be
processed in  parallel. The 101 tasks on 16 cores are assumed to
complete in less than 2 hours.
Please note the #PBS directives in the beginning of the jobscript file,
dont' forget to set your valid PROJECT_ID and desired queue.

Job arrays and GNU parallel
Combine the Job arrays and GNU parallel for best throughput of single
core jobs
While job arrays are able to utilize all available computational nodes,
the GNU parallel can be used to efficiently run multiple single-core
jobs on single node. The two approaches may be combined to utilize all
available (current and future) resources to execute single core jobs.
Every subjob in an array runs GNU parallel to utilize all cores on the
node