I have a nextflow workflow for which I am running with sge + apptainer profile using the command nextflow run main.nf -profile sge,apptainer
but I am receiving the error line #: bwa: command not found
I have tried running apptainer run workflow.sif to check, and bwa as well as other tools seem to be properly installed. I am not sure why nextflow is not finding the tools...
The workflow.sif file is built by running apptainer build workflow.sif Apptainer
The Apptainer file to build the .sif is:
Bootstrap: docker
From: rocker/r-ubuntu:22.04
%post
# automake
apt-get update \
&& apt-get install -y --no-install-recommends build-essential automake bzip2 wget unzip \
python3 python3-dev python3-pip python3-venv git git-lfs default-jdk ant \
libbz2-dev libsdl1.2-dev liblzma-dev libcurl4-openssl-dev zlib1g-dev libxml2-dev \
r-cran-tidyverse bwa samtools multiqc datamash && rm -rf /var/lib/apt/lists/*
# CONDA
%environment
export LC_ALL=C
export LC_NUMERIC=en_GB.UTF-8
export PATH="/opt/miniconda/bin:$PATH"
%post
#essential stuff but minimal
apt update
#for security fixe:
#apt upgrade -y
apt install -y wget bzip2
#install conda
cd /opt
rm -fr miniconda
#miniconda3: get miniconda3 version 4.7.12
wget https://repo.continuum.io/miniconda/Miniconda3-4.7.12-Linux-x86_64.sh -O miniconda.sh
#install conda
bash miniconda.sh -b -p /opt/miniconda
export PATH="/opt/miniconda/bin:$PATH"
#add channels
conda config --add channels defaults
conda config --add channels bioconda
conda config --add channels conda-forge
#install trimmomatic
conda install -y -c conda-forge -c bioconda nextflow
conda install -y -c conda-forge -c bioconda trimmomatic
conda install -y -c conda-forge -c bioconda gatk4
conda install -y -c conda-forge -c bioconda fastqc
#cleanup
conda clean -y --all
rm -f /opt/miniconda.sh
apt autoremove --purge
apt clean
# RSTUDIO
mkdir -p /usr/local/lib/R/etc/ /usr/lib/R/etc/
echo "options(repos = c(CRAN = 'https://cran.rstudio.com/'), download.file.method = 'libcurl', Ncpus = 4)" | tee /usr/local/lib/R/etc/Rprofile.site | tee /usr/lib/R/etc/Rprofile.site
R -e 'install.packages("remotes")'
# Update apt-get
Rscript -e 'install.packages("remotes", version = "2.4.2")'
Rscript -e 'remotes::install_cran("rmarkdown",upgrade="never", version = "2.19")'
Rscript -e 'remotes::install_cran("knitr",upgrade="never", version = "1.41")'
Rscript -e 'remotes::install_cran("tidyverse",upgrade="never", version = "1.3.2")'
Rscript -e 'remotes::install_cran("plotly",upgrade="never", version = "4.10.1")'
Rscript -e 'remotes::install_cran("RColorBrewer",upgrade="never", version = "1.1-3")'
Rscript -e 'remotes::install_cran("data.table",upgrade="never", version = "1.14.6")'
Rscript -e 'remotes::install_cran("viridis",upgrade="never", version = "0.6.2")'
Rscript -e 'remotes::install_cran("DT",upgrade="never", version = "0.26")'
%runscript
exec /bin/bash "$@"
%startscript
exec /bin/bash "$@"
The nextflow.config is:
params {
...
max_memory = 10.GB
max_cpus = 4
max_time = '48.h'
}
process {
withLabel: big_mem {
cpus = "${params.max_cpus}"
memory = "${params.max_memory}"
time = "${params.max_time}"
penv = 'smp'
}
}
profiles {
conda {
conda.enabled = true
docker.enabled = false
apptainer.enabled = false
process.conda = "./envs/env.yml"
}
mamba {
conda.enabled = true
conda.useMamba = true
docker.enabled = false
apptainer.enabled = false
}
docker {
conda.enabled = false
docker.enabled = true
docker.userEmulation = true
apptainer.enabled = false
process.container = "directory/myworkflow:latest"
}
apptainer {
conda.enabled = false
apptainer.enabled = true
apptainer.autoMounts = true
docker.enabled = false
process.container = 'file://myworkflow.sif'
}
sge {
process {
executor = "sge"
scratch = true
stageInMode = "copy"
stageOutMode = "move"
errorStrategy = "retry"
clusterOptions = '-S /bin/bash -o job.log -e job.err'
}
executor {
queueSize = 1000
}
}
}
manifest {
name = 'directory/myworkflow'
homePage = 'https://github.com/directory/myworkflow'
description = 'analysis pipeline'
mainScript = 'main.nf'
nextflowVersion = '!>=22.10.0'
version = '1.1.0'
}
env {
PYTHONNOUSERSITE = 1
R_PROFILE_USER = "/.Rprofile"
R_ENVIRON_USER = "/.Renviron"
}
// keep trace
trace {
enabled = true
file = "${params.outdir}/trace.txt"
overwrite = true
}
// keep report
report {
enabled = true
file = "${params.outdir}/report.html"
overwrite = true
}
// Function to ensure that resource requirements don't go beyond
// a maximum limit
def check_max(obj, type) {
if (type == 'memory') {
try {
if (obj.compareTo(params.max_memory as nextflow.util.MemoryUnit) == 1)
return params.max_memory as nextflow.util.MemoryUnit
else
return obj
} catch (all) {
println " ### ERROR ### Max memory '${params.max_memory}' is not valid! Using default value: $obj"
return obj
}
} else if (type == 'time') {
try {
if (obj.compareTo(params.max_time as nextflow.util.Duration) == 1)
return params.max_time as nextflow.util.Duration
else
return obj
} catch (all) {
println " ### ERROR ### Max time '${params.max_time}' is not valid! Using default value: $obj"
return obj
}
} else if (type == 'cpus') {
try {
return Math.min( obj, params.max_cpus as int )
} catch (all) {
println " ### ERROR ### Max cpus '${params.max_cpus}' is not valid! Using default value: $obj"
return obj
}
}
}
Support for Apptainer was added in version 22.11.0-edge, but Nextflow is currently version 22.10.7. Until the next stable release is made, you can run your workflow using the latest edge release1. For example:
NXF_VER=23.02.1-edge nextflow run main.nf -profile sge,apptainer
Note that Singularity/Apptainer can pull Docker containers (using the docker:// pseudo-protocol)2. You might instead prefer to maintain a Docker image (to serve both the 'docker' and 'apptainer' profiles) rather than maintaining a separate SIF file.