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FireWorks Agent Setup on Remote Compute Sites

This guide explains how to set up a FireWorks agent on remote compute sites using a Python environment and configuration files.

Prerequisites

  • Python 3.9 (available on the remote compute site)
  • Access to remote compute sites (e.g., ORNL, NERSC)

Remote Setup Instructions

Important: Perform all the following steps on the remote compute site.

  1. SSH into the remote compute site.

  2. Create a new directory for your FireWorks agent:

    mkdir fw-agent
cd fw-agent

  3. Copy the requirements.txt file into this directory (you may need to transfer it from your local machine):

    click==8.0.3
FireWorks==1.9.7
Flask==2.0.2
flask-paginate==2021.12.28
gunicorn==20.1.0
itsdangerous==2.0.1
Jinja2==3.0.3
MarkupSafe==2.0.1
monty==2023.11.3
prettytable==3.10.0
pymongo==3.12.3
python-dateutil==2.8.2
ruamel.yaml==0.17.20
ruamel.yaml.clib==0.2.6
six==1.16.0
tabulate==0.8.9
tqdm==4.62.3
wcwidth==0.2.13
Werkzeug==2.0.2
requests==2.26.0

  4. Create a virtual environment and activate it (using Python 3.9 available on the remote site):

    python3.9 -m venv jrm_launcher  
source jrm_launcher/bin/activate

  5. Install the required packages:

    pip install -r requirements.txt

  6. Create the fw_config directory and the necessary configuration files:

    mkdir fw_config
cd fw_config

    a. my_fworker.yaml: Defines the FireWorks worker settings

    category: < this must be the same as the site name in fw-lpad/FireWorks/jrm_launcher/site_config_template.yaml >  
name: < recommended to be the same as the category >
query: '{}'

    b. my_qadapter.yaml: Configures the queue adapter for job submission

    _fw_name: CommonAdapter
_fw_q_type: SLURM
_fw_template_file: < path to the queue_template.yaml >
rocket_launch: rlaunch -c < path to the fw_config > singleshot
nodes: 
walltime:
constraint:
account:
job_name:
logdir: < path to the logs >
pre_rocket:
post_rocket:

    c. my_launchpad.yaml: Specifies the LaunchPad connection details

    host: localhost
logdir: < path to the logs >
mongoclient_kwargs: {}
name: <fireworks database name >
password: <fireworks database password>
port: 27017
strm_lvl: INFO
uri_mode: false
user_indices: []
username: <fireworks database username>
wf_user_indices: []

    Please refer to the created database in fw-lpad and fill in the correct information.

    d. queue_template.yaml: Template for job submission scripts.

    Notice that the variables in "slurm:" in fw-lpad site_config_template.yaml overwrites the ones in this template. Other than that, the rest of the variables are defined here.

    #!/bin/bash -l

#SBATCH --nodes=$${nodes}
#SBATCH --ntasks=$${ntasks}
#SBATCH --ntasks-per-node=$${ntasks_per_node}
#SBATCH --cpus-per-task=$${cpus_per_task}
#SBATCH --mem=$${mem}
#SBATCH --gres=$${gres}
#SBATCH --qos=$${qos}
#SBATCH --time=$${walltime}
#SBATCH --partition=$${queue}
#SBATCH --account=$${account}
#SBATCH --job-name=$${job_name}
#SBATCH --license=$${license}
#SBATCH --output=$${job_name}-%j.out
#SBATCH --error=$${job_name}-%j.error
#SBATCH --constraint=$${constraint}
#SBATCH --reservation=$${reservation}


$${pre_rocket}
cd $${launch_dir}
$${rocket_launch}
$${post_rocket}

# CommonAdapter (SLURM) completed writing Template

Running FireWorks Agent on the Remote Site

To run the FireWorks agent on the remote compute site:

  1. Ensure you're still connected to the remote compute site.

  2. Navigate to your fw-agent directory on the remote site.

  3. Activate the virtual environment:

    source jrm_launcher/bin/activate

  4. Test the connection to the LaunchPad database:

    lpad -c <path to the fw_config> reset

    If you see the prompt "Are you sure? This will RESET your LaunchPad. (Y/N)", then your setup is correct and the connection is working. Type 'N' to cancel the reset operation.

  5. Run the FireWorks qlaunch command:

    qlaunch -c <path to the fw_config> -r rapidfire

    Make sure you check qlaunch -h for more options.

This command will start the FireWorks rapid-fire mode on the remote site, which will continuously pull and run jobs from the LaunchPad.

Site-Specific Configuration

The fw_config directory contains site-specific configuration files:

  • my_fworker.yaml: Defines the FireWorks worker settings
  • my_qadapter.yaml: Configures the queue adapter for job submission
  • my_launchpad.yaml: Specifies the LaunchPad connection details
  • queue_template.yaml: Template for job submission scripts

Ensure you use the correct configuration files for your target compute site.

Troubleshooting

  • Make sure your FireWorks LaunchPad is accessible from the remote compute site.
  • Verify that the Python environment has all the necessary dependencies installed.

For more detailed information on FireWorks configuration and usage, refer to the FireWorks documentation.