Parallel Computing

GNU Parallel

Web: https://www.gnu.org/software/parallel/

An example

To convert a large number of PDF files (INTERVAL.*.manhattn.pdf) to PNG with smaller file sizes. To start, we build a file list, and pipe into parallel.

ls *pdf | \
sed 's/INTERVAL.//g;s/.manhattan.pdf//g' | \
parallel -j8 -C' ' '
  echo {}
  pdftopng -r 300 INTERVAL.{}.manhattan.pdf
  mv {}-000001.png INTERVAL.{}.png
'

Additional note is worthwhile about Bash function, as demonstrated by the following script,

function turboman()
{
  R --slave --vanilla --args \
    input_data_path=${phenotype}.txt.gz \
    output_data_rootname=${phenotype} \
    custom_peak_annotation_file_path=${phenotype}.annotate \
    reference_file_path=turboman_hg19_reference_data.rda \
    pvalue_sign=1e-2 \
    plot_title="${phenotype}" < turboman.r
}

export -f turboman

parallel -C' ' -j4 --env _ '
  echo {}
  export phenotype={}
  turboman
' ::: chronotype sleep_duration insomnia snoring

where function turboman is exported and called by parallel. The --env _ options copies exported all variables except those in ~/.parallel/ignored_vars, while env_parallel would copy all export/non-exported variables.

Note that the two options are preceded with parallel --record-env and env_parallel --install, respectively.

SLURM

Official website: https://slurm.schedmd.com/.

CSD3 User guide, https://docs.hpc.cam.ac.uk/hpc/user-guide/batch.html

Location at csd3: /usr/local/Cluster-Docs/SLURM/.

The directory /usr/local/software/slurm/current/bin/ contains all the executables..

Account details

mybalance

Note that after software updates on 26/4/2022, this command only works on non-login nodes such as icelake.

Partition

scontrol show partition

The skylakes have been decommissioned, https://docs.hpc.cam.ac.uk/hpc/user-guide/cclake.html and https://docs.hpc.cam.ac.uk/hpc/user-guide/icelake.html. For Ampere GPU, see https://docs.hpc.cam.ac.uk/hpc/user-guide/a100.html.

An interactive job

CSD3 user guide for an interactive session, https://docs.hpc.cam.ac.uk/hpc/user-guide/interactive.html

sintr -A MYPROJECT -p skylake -N2 -n2 -t 1:0:0 --qos=INTR

and also

srun -N1 -n1 -c4 -p cclake-himem -t 12:0:0 --pty bash -i

Batch job

A batch job is invoked by sbatch.

Sample scripts are in /usr/local/Cluster-Docs/SLURM, e.g., template for Skylake.

Starting a job at a specific time

This is achieved with the -b or --begin option, e.g.,

sbatch --begin=now+3hour A1BG.sb

Holding and releasing jobs

Suppose a job with id 59230836 is running, they can be achieved with,

scontrol hold 59230836
control release 59230836

respectively.

Monitoring jobs

This is done with squeue command.

The load of a specific partition can be checked with squeue -p <partition name>.

For $USER, check with squeue -u $USER, qstat -u $USER and sacct.

Using modules

The following is part of a real project.

. /etc/profile.d/modules.sh
module purge
module load rhel7/default-peta4

module load gcc/6
module load aria2-1.33.1-gcc-5.4.0-r36jubs

For cclake, we have

. /etc/profile.d/modules.sh
module purge
module load rhel7/default-ccl

For icelake, we have

. /etc/profile.d/modules.sh
module purge
module load rhel8/default-icl

Temporary directory

Although it is less apparent with a single run, SLURM jobs tend to use large temporary space which can easily be beyond the system default.

The following statement sets a temporary directory, i.e.,

export TMPDIR=/rds/user/$USER/hpc-work/

Trouble shooting

With error message

squeue: error: _parse_next_key: Parsing error at unrecognized key:
InteractiveStepOptions
squeue: error: Parse error in file
/usr/local/software/slurm/slurm-20.11.4/etc/slurm.conf line 22:
"InteractiveStepOptions="--pty --preserve-env --mpi=none $SHELL""
squeue: fatal: Unable to process configuration file

then either log out and login again, or

unset SLURM_CONF

An example

The example in GNU Parallel is turned to SLURM implementation using job arrays (https://slurm.schedmd.com/job_array.html).

#!/usr/bin/bash

#SBATCH --ntasks=1
#SBATCH --job-name=pdftopng
#SBATCH --time=6:00:00
#SBATCH --cpus-per-task=8
#SBATCH --partition=skylake
#SBATCH --array=1-50%10
#SBATCH --output=pdftopng_%A_%a.out
#SBATCH --error=pdftopng_%A_%a.err
#SBATCH --export ALL

export p=$(awk 'NR==ENVIRON["SLURM_ARRAY_TASK_ID"]' INTERVAL.list)
export TMPDIR=/rds/user/$USER/hpc-work/

echo ${p}
pdftopng -r 300 INTERVAL.${p}.manhattan.pdf ${p}
mv ${p}-000001.png INTERVAL.${p}.png

To embed SLURM call in a bash script, one can use sbatch --wait <SLURM scripts>. SLURM scripts can also be inside the Bash counterpart.

Other approaches

The following script moves all files a day earlier to directory old/,

find . -mtime +1 | xargs -l -I {} mv {} old

while the code below downloads the SCALLOP-cvd1 sumstats for proteins listed in cvd1.txt.

export url=https://zenodo.org/record/2615265/files/
if [ ! -d ~/rds/results/public/proteomics/scallop-cvd1 ]; then mkdir ~/rds/results/public/proteomics/scallop-cvd1; fi
cat cvd1.txt | xargs -I {} bash -c "wget ${url}/{}.txt.gz -O ~/rds/results/public/proteomics/scallop-cvd1/{}.txt.gz"
#  ln -s ~/rds/results/public/proteomics/scallop-cvd1

The following example illustrates job canceling with status "PD" but leaving those running untouched,

$ squeue -u jhz22
             JOBID PARTITION     NAME     USER ST       TIME  NODES NODELIST(REASON)
    41800594_[1-4] cclake-hi _3-CADM1    jhz22 PD       0:00      1 (None)
   41800593_[1-11] cclake-hi _3-CADH6    jhz22 PD       0:00      1 (None)
   41800592_[1-44] cclake-hi _3-CADH5    jhz22 PD       0:00      1 (None)
   41800591_[1-13] cclake-hi _3-CADH1    jhz22 PD       0:00      1 (None)
    41800590_[1-2] cclake-hi _3-CAD19    jhz22 PD       0:00      1 (None)
   41800589_[1-19] cclake-hi _3-CA2D1    jhz22 PD       0:00      1 (None)
   41800588_[1-43] cclake-hi _3-C4BPA    jhz22 PD       0:00      1 (None)
  41800587_[1-113] cclake-hi   _3-C1S    jhz22 PD       0:00      1 (None)
   41800586_[1-13] cclake-hi  _3-C1RL    jhz22 PD       0:00      1 (None)
   41800585_[1-90] cclake-hi   _3-C1R    jhz22 PD       0:00      1 (None)
    41800584_[1-3] cclake-hi _3-C1QR1    jhz22 PD       0:00      1 (None)
   41800583_[1-23] cclake-hi  _3-C1QC    jhz22 PD       0:00      1 (None)
   41800582_[1-41] cclake-hi  _3-C1QB    jhz22 PD       0:00      1 (None)
    41800581_[1-5] cclake-hi   _3-BTK    jhz22 PD       0:00      1 (None)
   41800580_[1-11] cclake-hi  _3-BST1    jhz22 PD       0:00      1 (None)
      41800344_[1] cclake-hi  _3-AMYP    jhz22 PD       0:00      1 (Priority)
       41800236_51 cclake-hi   _3-ALS    jhz22  R       0:31      1 cpu-p-198
       41800236_53 cclake-hi   _3-ALS    jhz22  R       0:31      1 cpu-p-597
       41800337_12 cclake-hi  _3-AMBP    jhz22  R       0:31      1 cpu-p-490
       41800337_14 cclake-hi  _3-AMBP    jhz22  R       0:31      1 cpu-p-490
        41800338_3 cclake-hi   _3-AMD    jhz22  R       0:31      1 cpu-p-251
        41800162_1 cclake-hi _3-AGRG6    jhz22  R       1:14      1 cpu-p-251
      41800059_160 cclake-hi  _3-AACT    jhz22  R       1:34      1 cpu-p-417
        41798125_1 cclake-hi _3-AGRG6    jhz22  R       7:19      1 cpu-p-418
      41797610_160 cclake-hi  _3-AACT    jhz22  R       7:52      1 cpu-p-597
      41747018_214 cclake-hi _3-ITIH2    jhz22  R    4:07:36      1 cpu-p-245
      41705768_214 cclake-hi _3-ITIH2    jhz22  R   11:18:49      1 cpu-p-245

We also use xargs,

squeue -u jhz22 | grep PD | awk '{print $1}' | xargs -l -I {} scancel {}