README.md

In kokyriakidis/batchtoolscc: Batchtools fine-tuned for Compute Canada HPC Systems

batchtoolscc

Extension Package for Batchtools. Fine-Tuned for Compute Canada HPC Systems

Batchtoolscc is an extension package of Batchtools fine-tuned in order to work optimally and with minimal effort from the end user in Compute Canada HPC Systems. The main package, batchtools, provides a parallel implementation of Map for high performance computing systems managed by schedulers like Slurm, Sun Grid Engine, OpenLava, TORQUE/OpenPBS, Load Sharing Facility (LSF) or Docker Swarm.

Main features of batchtools include: Convenience: All relevant batch system operations (submitting, listing, killing) are either handled internally or abstracted via simple R functions Portability: With a well-defined interface, the source is independent from the underlying batch system - prototype locally, deploy on any high performance cluster Reproducibility: Every computational part has an associated seed stored in a data base which ensures reproducibility even when the underlying batch system changes Abstraction: The code layers for algorithms, experiment definitions and execution are cleanly separated and allow to write readable and maintainable code to manage large scale computer experiments

The most important feature of batchtoolscc extension package is that you do not have to configure it for your Compute Canada HPC system. Everything is automatically set and ready to run.

Installation

Install the stable release of devtools:

install.packages("devtools")

Install batchtools_cc package, specifically fine-tuned to work with Compute Canada HPC systems:

install_github("kokyriakidis/batchtoolscc")

Preparing and submitting a job with batchtools

All relevant batch system operations (submitting, listing, killing) are either handled internally or abstracted via simple R functions. If ever you want to tweak these functions, here is how we use it.

Useful functions:

1) loadRegistry creates a registry used to manipulate jobs for a particular analysis step. Use writable=TRUE if the registry already exists.

2) batchMap adds jobs to a registry. You give it a function and a list of parameters. One job per parameter will be created to compute the output of the function using this specific parameter. more.args= to provide additional arguments (same for all jobs).

3) submitJobs submits the jobs to the cluster. This is where the walltime time, number of cores, etc can be specified. Moreover, if needed, a subset of the jobs can be sent to the cluster. Functions findNotDone and findErrors are particularly useful to find which jobs didn’t finish or were lost in the limbo of the cluster management process.

4) getStatus outputs the status of the computations.

5) loadResult retrieves the output of one specific job, while reduceResultsList retrieves output for all jobs into a list format.

6) waitForJobs waits for all the jobs to finish.

Testing with a simple job

It's a good idea to check that everything is configured properly before trying to run the pipeline. To test that sending jobs works you could try running the following commands:

If you are absolutely sure that your function works, you can take a shortcut and use batchtoolscc in an lapply fashion using btlapply(). You have to create first the registry and this function calls batchMap(), wait for the jobs to terminate with waitForJobs() and then uses reduceResultsList() to return the results.

module load nixpkgs/16.09 gcc/7.3.0  r/3.6.0

R

library(devtools)

install_github("kokyriakidis/batchtoolscc")

library(batchtoolscc)

## To start again from scratch, manually remove the 'test' folder.
reg <- makeRegistry('test', seed=123)
## reg = loadRegistry('test', writeable=TRUE) ## If the registry has already been created before

btlapply(1:2, test.f, resources=list(walltime='10:00', cores=1), reg=reg)

Otherwise, you can manually run each step using the following commands:

module load nixpkgs/16.09 gcc/7.3.0  r/3.6.0

R

library(devtools)

install_github("kokyriakidis/batchtoolscc")

library(batchtoolscc)

## To start again from scratch, manually remove the 'test' folder.
reg <- makeRegistry('test', seed=123)
## reg = loadRegistry('test', writeable=TRUE) ## If the registry has already been created before

test.f <- function(ii){
    return(mean(rnorm(10,ii)))
}

batchMap(reg=reg, test.f, 1:2)

submitJobs(reg=reg, ids=findJobs(reg=reg), resources=list(walltime='10:00', cores=1))

waitForJobs(reg=reg, sleep=10)

getStatus(reg=reg)

reduceResultsList(reg=reg)

These commands:

1) Load the package

library(batchtoolscc)

2) Create a registry called test

reg <- makeRegistry('test', seed=123)

3) Define a function that will be run in the job

test.f <- function(ii){
        return(mean(rnorm(10,ii)))
}

4) Setup two jobs with this function and inputs 1 and 2

batchMap(reg=reg, test.f, 1:2)

5) Submit the jobs with a 10min walltime and 1 core per job

submitJobs(reg=reg, ids=findJobs(reg=reg), resources=list(walltime='10:00', cores=1))

6) Wait for the jobs to finish

waitForJobs(reg=reg, sleep=10)

7) Show a summary of the status

getStatus(reg=reg)

8) List the results

reduceResultsList(reg=reg)

PopSV Use Case

Installation

This install command requires devtools package which can be easily installed with :

install.packages("devtools")

Some Bioconductor packages are also necessary and not installed automatically. Running the following command should be sufficient :

if (!requireNamespace("BiocManager", quietly = TRUE))
    install.packages("BiocManager")
BiocManager::install()

BiocManager::install(c("BSgenome.Hsapiens.UCSC.hg19", "Rsamtools", "DNAcopy", "rtracklayer"))

To use hg38 instead of hg19 install BSgenome.Hsapiens.UCSC.hg38.

Then, run the following to install the latest development version:

devtools::install_github("jmonlong/PopSV")

If you get an error, you can try the following instead:

devtools::install_git("git://github.com/jmonlong/PopSV.git")

R 3.1 or higher is required.

Running the pipeline

Automated run

Two wrapper functions around batchtools allows you to run PopSV without manually sending the jobs for each steps. These two functions (autoGCcounts and autoNormTest) are located in automatedPipeline-batchtools.R.

Place in the working directory:

• automatedPipeline-batchtools.R which contains the pipeline functions.

The most important feature of batchtools_cc package is that you do not have to configure it for your HPC system. Everything is set and ready to run PopSV when you load batchtools_cc package using the following commands in the working directory we are going to run the pipeline.

A full analysis can be run like this:

##Load basic packages
module load nixpkgs/16.09 gcc/7.3.0  r/3.6.0

R

library(devtools)

install_github("kokyriakidis/batchtoolscc")

library(batchtoolscc)

library(PopSV)

## Load wrapper
source('automatedPipeline-batchtools.R')

genome = BSgenome.Hsapiens.UCSC.hg19::BSgenome.Hsapiens.UCSC.hg19
## or
## genome = BSgenome.Hsapiens.UCSC.hg38::BSgenome.Hsapiens.UCSC.hg38

##
## Preparation
## Run only once to create the files files.RData and bins.RData
##

bam.files = read.table("bams.tsv", as.is=TRUE, header=TRUE)
bin.size = 1e3

#### Init file names and construct bins
files.df = init.filenames(bam.files, code="example")
bins.df = fragment.genome(bin.size, genome=genome)
save(files.df, file="files.RData")
save(bins.df, file="bins.RData")
####


##
## Analysis
## Can be stopped and restarted. No need to rerun the preparation commands
##

## Bin and count reads in each bin
res.GCcounts = autoGCcounts("files.RData", "bins.RData", other.resources=list(account='rrg-bourqueg-ad'), genome=genome)

## QC (optional)
res.forQC = autoExtra("files.RData", "bins.RData", do=1, other.resources=list(account='rrg-bourqueg-ad')))
qc.samples.cluster(res.forQC) ## Run locally because it opens an interactive web browser application
##

## Normalize and call CNVs
res.df = autoNormTest("files.RData", "bins.RData", other.resources=list(account='rrg-bourqueg-ad')))
write.table(res.df, file='PopSV-CNVcalls.tsv', sep='\t', row.names=FALSE, quote=FALSE)

## Filter CNVs
res.filt.df = sv.summary.interactive(res.df) ## Run locally because it opens an interactive web browser application
write.table(res.filt.df, file='PopSV-CNVcalls-filtered.tsv', sep='\t', row.names=FALSE, quote=FALSE)



##
## Optional: Run additional samples using references from the previous analysis
##

## Option 1: in the same folder but using suffixes for the new batches
bam.files2 = read.table("bams2.tsv", as.is=TRUE, header=TRUE)
files.df = init.filenames(bam.files2, code="example2")
save(files.df, file="files2.RData")

res2.GCcounts = autoGCcorrect("files2.RData", "bins.RData", skip=1, file.suffix='batch2') # different suffix for batch2
res2.df = autoNormTest("files2.RData", "bins.RData", file.suffix.ref='', file.suffix='batch2') # and also specify suffix for reference analysis
write.table(res2.df, file='PopSV-CNVcalls-batch2.tsv', sep='\t', row.names=FALSE, quote=FALSE)

## Option 2: new batch in a separate folder
## Assuming that we work in a new "batch2" folder containing the "bams2.tsv' file
setwd('batch2') # update working directory
bam.files2 = read.table("bams2.tsv", as.is=TRUE, header=TRUE)
files.df = init.filenames(bam.files2, code="example2")
save(files.df, file="files2.RData")

res.GCcounts = autoGCcorrect("files2.RData", "../bins.RData", skip=1)
res.df = autoNormTest("files2.RData", "../bins.RData", ref.dir='..') # ref.dir specify the folder containing the reference analysis
write.table(res.df, file='PopSV-CNVcalls-batch2.tsv', sep='\t', row.names=FALSE, quote=FALSE)

In this example bams.tsv is a tab-delimited file with a column sample (with the sample names) and a column bam (with the path to each BAM file). The BAM files must be sorted and indexed.

The advantage of this wrapper is a easier management of the cluster and pipeline. However it's not so flexible: if a step need to be changed for some reason, you might have to change it within the automatedPipeline-batchtools.R script.

Still, a few parameters can be passed to the two functions for the user's convenience:

• Use lib.loc= if you installed PopSV in a specific location. The value will be passed to library(PopSV).
• redo= can be used to force a step to be redone (i.e. previous jobs deleted and re-submitted). E.g. redo=5 to redo step 5.
• other.resources= to specify resources for the jobs to match the template (see HPC configuration section above). We use this to specify queues/accounts when the HPC requires it.
• resetError=TRUE to reset jobs that had errors and rerun them. Better than a redo because the jobs that are done don't need to be rerun.
• rewrite=TRUE will force the normalized bin counts and normalization stats to be rewritten.
• file.suffix= to add a suffix to the temporary files. This is useful when the pipeline is run several times on the same folder, for example when splitting the samples in batches (e.g. presence of batch effects, male/female split for XY chrs).
• step.walltime= the walltime for each step. See in the automatedPipeline-batchtools.R script for default values.
• step.cores= the number of cores for each step. See in the automatedPipeline-batchtools.R script for default values.
• status=TRUE will only print the status of the jobs for each steps and the log of jobs with errors.
• skip= to skip some steps.

Practical details

• automatedPipeline-batchtools.R script should be in the working directory where batchtools package is loaded.
• Use different file.suffix if PopSV is run several times in the same folder (e.g. different bin size, sample batches).
• The paths and folder structure is saved in the files.df data.frame, originally created by init.filenames function.

For more information please see the PopSV page:

http://jmonlong.github.io/PopSV/

Why batchtools?

The development of BatchJobs and BatchExperiments is discontinued for the following reasons:

• Maintainability: The packages BatchJobs and BatchExperiments are tightly connected which makes maintenance difficult. Changes have to be synchronized and tested against the current CRAN versions for compatibility. Furthermore, BatchExperiments violates CRAN policies by calling internal functions of BatchJobs.
• Data base issues: Although we invested weeks to mitigate issues with locks of the SQLite data base or file system (staged queries, file system timeouts, ...), BatchJobs kept working unreliable on some systems with high latency under certain conditions. This made BatchJobs unusable for many users.

BatchJobs and BatchExperiments will remain on CRAN, but new features are unlikely to be ported back. The vignette contains a section comparing the packages.

Resources

• NEWS
• Function reference
• Vignette
• JOSS Paper: Short paper on batchtools. Please cite this if you use batchtools.
• Paper on BatchJobs/BatchExperiments: The described concept still holds for batchtools and most examples work analogously (see the vignette for differences between the packages).

Citation

Please cite the JOSS paper using the following BibTeX entry:

@article{,
  doi = {10.21105/joss.00135},
  url = {https://doi.org/10.21105/joss.00135},
  year  = {2017},
  month = {feb},
  publisher = {The Open Journal},
  volume = {2},
  number = {10},
  author = {Michel Lang and Bernd Bischl and Dirk Surmann},
  title = {batchtools: Tools for R to work on batch systems},
  journal = {The Journal of Open Source Software}
}

Related Software

• The High Performance Computing Task View lists the most relevant packages for scientific computing with R.
• clustermq is a similar approach which also supports multiple schedulers. Uses the ZeroMQ network protocol for communication, and shines if you have millions of fast jobs.
• batch assists in splitting and submitting jobs to LSF and MOSIX clusters.
• flowr supports LSF, Slurm, TORQUE and Moab and provides a scatter-gather approach to define computational jobs.
• future.batchtools implements batchtools as backend for future.
• doFuture together with future.batchtools connects batchtools to foreach.
• drake uses graphs to define computational jobs. batchtools is used as a backend via future.batchtools.

Contributing to batchtools

This R package is licensed under the LGPL-3. If you encounter problems using this software (lack of documentation, misleading or wrong documentation, unexpected behaviour, bugs, ...) or just want to suggest features, please open an issue in the issue tracker. Pull requests are welcome and will be included at the discretion of the author. If you have customized a template file for your (larger) computing site, please share it: fork the repository, place your template in inst/templates and send a pull request.

kokyriakidis/batchtoolscc documentation built on Dec. 8, 2019, 1:29 p.m.