Running complex molecular computations often requires significant computational resources, leaving many molecular modelers constrained by their local machine’s limits. Enter the Job Manager within SAMSON: an intuitive tool that makes managing cloud-based computational tasks seamless and hassle-free.
Why Use the Job Manager?
The Job Manager serves as your go-to workspace for handling all computational jobs launched in the cloud. Whether you’re leveraging powerful services such as AlphaFold for protein structure prediction or GROMACS for molecular dynamics simulations, the Job Manager simplifies the process:
- Kick-off jobs directly from SAMSON extensions that provide computational functionality.
- Start, pause, or stop jobs and monitor their progress through an intuitive interface.
- Seamlessly retrieve the results back into SAMSON.
This streamlined workflow means you can focus on your research rather than the logistics of computational resource management.
Getting Started with the Job Manager
Accessing the Job Manager is simple. In the SAMSON interface, navigate to Interface > Job Manager. Once opened, you’ll find a comprehensive overview of all ongoing and completed jobs.
You can also personalize each job by editing the job name and adding notes. These changes are synced automatically to your SAMSON Connect account, making it easier to track and share collaborative tasks. For example, in the screenshot below, you can see how notes and details can be updated for a job:
Effortless File Management
Managing the numerous files associated with your computations is hassle-free with the Job Manager. Double-clicking a job allows you to download all associated files instantly. Additionally, a convenient Context menu provides direct access to:
- Local files already downloaded to your system,
- Remote files stored in the cloud,
- The job view on SAMSON Connect.
This integrated approach ensures you always have access to your computation files, whether locally or on the cloud.
Viewing Job Details
Want to dive deeper into the specifics of a job? Simply click on the job, and its details will be displayed on the right panel of the Job Manager. This layout makes it easy to inspect progress, check outputs, or identify any issues early in the process.
Sharing and Collaboration
Collaboration is central to molecular research, and with SAMSON, sharing your work is effortless. Jobs executed in the cloud are automatically accessible via SAMSON Connect. You can control access permissions, allowing you to choose who can view or collaborate on a particular job. This ensures your team members or collaborators are always in sync, no matter where they are located.
For more details on the Job Manager, and to explore examples such as computing molecular dynamics with the GROMACS Wizard, visit the official documentation at SAMSON Cloud Documentation.
SAMSON and all SAMSON Extensions are free for non-commercial use. Get started today at SAMSON Connect.