CADESUser DocumentationSHPC Condo User GuideSoftwareCondo Workflows


NOTICE: Nodes belonging to the birthright, chem, cnms, ccsd, bsd, mstd, ntrc, nucphys, virtues, theory, qmc, and ccsi groups have now moved to the Slurm scheduler and can be accessed from or-slurm-login.ornl.gov. See the Running Jobs documentation for more details.


Running Scientific Computational Workflows

Overview

Workflows offer benefits of automation and efficient orchestration (eg. data parallel execution) of multi-stage computation. Furthermore, they are powerful reproducibility and portability tools for science and engineering applications.

Typically, a workflow is written in a high level language that is offered and understood by a workflow management software or simply a workflow tool.

Workflow tools available on Condos

We currently offer support for the following workflow tools on SHPC:

  1. Nextflow
  2. Makeflow
  3. Swift
  4. Parsl

A brief description about each of the aforementioned workflow tools is provided below:

Nextflow
Nextflow is a favored workflow tool among Singularity container users. Similarly, it is popular among users from the Biosciences domain.

Makeflow
The Makeflow workflow system uses a Makefile like language to define workflows that may be deployed and executed over clusters and clouds.

Swift
Swift uses a C-like syntax to define workflows. Swift is capable of stitching computational steps defined in the workflow as a true HPC workflow that uses the Message Passing Paradigm of parallel computation using the MPI libraries and its own load balancer.

Parsl Parsl is a python-based workflow solution being developed at UChicago/Argonne. It works well within Jupyter notebooks and is interfaced to various schedulers such as PBS and SLURM.

📝 Note: While Nextflow and Makeflow require additional configuration if you wish to run them on compute nodes, Swift can run directly on compute nodes by simply plugging it into a job definition script just like any other MPI application.

Example Workflows

Hello World

Nextflow

#!/usr/bin/env nextflow

params.str = 'Hello world!'

process splitLetters {

    output:
    file 'chunk_*' into letters mode flatten

    """
    printf '${params.str}' | split -b 6 - chunk_
    """
}

process convertToUpper {

    input:
    file x from letters

    output:
    stdout result

    """
    cat $x | tr '[a-z]' '[A-Z]'
    """
}

result.subscribe {
    println it.trim()
}

Save the above code in a file, eg. hello.nf. To run the workflow on open condo login node, do the following:

$ module purge
$ module load PE-gnu
$ module load java/1.8.0_131
$ module load nextflow
$ nextflow run hello.nf

You should see output similar to the following:

N E X T F L O W  ~  version 0.27.6
Launching `nextflow_example.nf` [insane_meucci] - revision: 5319db7b93
[warm up] executor > local
[f9/cb98ba] Submitted process > splitLetters
[94/6ed3f3] Submitted process > convertToUpper (1)
[cb/506a85] Submitted process > convertToUpper (2)
HELLO
WORLD!

Makeflow

A "Hello World" in Makeflow would look something like so:

ECHO=/bin/echo

hello.txt:
    $ECHO 'Hello World!' > hello.txt

Save the above code in a file, say hello.mkf and run it on the open condo like so:

$ module load PE-gnu
$ module load cctools/6.2.7
$ makeflow hello.mkf

If all goes well, the output should look like so:

parsing hello.mkf...
local resources: 32 cores, 128833 MB memory, 6893119 MB disk
max running local jobs: 32
checking hello.mkf for consistency...
hello.mkf has 1 rules.
recovering from log file hello.mkf.makeflowlog...
makeflow: hello.txt is reported as existing, but does not exist.
starting workflow....
submitting job: /bin/echo ''Hello World!'' > hello.txt
submitted job 123822
job 123822 completed
nothing left to do.

And you should see a new file called hello.txt in your current working directory.

Swift

A Swift Hello World workflow looks like so:

import io;

printf("Hello world");

Swift uses two steps to workflow execution: compile and run.

Load the swift module on condo like so:

$ module purge
$ module load PE-gnu
$ module load java/1.8.0_131 mpich/3.2
$ module load swift

Compile and run the workflow like so:

$ stc hello.swift

The above step will produce a TCL file called hello.tic. Run the TCL file like so:

turbine -n 2 hello.tic

If all goes well, you should see the following output:

Hello world

Parsl

A Parsl Hello World workflow looks like so:

def hello ():
    return 'Hello World!'

print(hello().result())

To run the above workflow, save it in a file called hello_parsl.py. The preferred method to work with Parsl is to install it in a Python Virtual Environment (so no module for Parsl). See below for the steps needed to set up a Parsl environment on SHPC condo (applicable most places where anaconda or python3 is available):

$ module load anaconda3/5.1.0                        
$ conda create --name=parsl_0.6_py3.6 python=3.6
$ source activate parsl_0.6_py3.6
$ pip install parsl

(parsl_0.6_py3.6) [km0@or-condo-login02 ~]$ python
Python 3.6.7 |Anaconda, Inc.| (default, Oct 23 2018, 19:16:44)
[GCC 7.3.0] on linux
Type "help", "copyright", "credits" or "license" for more information.
>>> import parsl
>>> print (parsl.__version__)

If the above command returns a version that means Parsl has been installed successfully. Now exit out of the Python shell and simply run the Parsl script like so:

$ python3 hello_parsl.py
Hello World!

General remarks

  1. Note that the above workflows will run on login nodes. In order for them to run over compute nodes, more configuration is needed.
  2. Note that Nextflow expects absolute paths for data and executables since it works in its own temp directory. Please adjust the paths to where you choose to run the workflow.

Where to go from here?

  • Use the Crystal Workflow with these workflow tools.
  • Come talk to us at CADES if you think one or more of your applications will benefit with the help of the aforementioned workflow tools.

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