From Cloud Launch to Local Results: Keeping Molecular Jobs Under Control

A cloud calculation can be easy to launch and surprisingly hard to keep track of. A job may still be running while you move on to another task; later, you may need to check its status, find its output files, or share the work with a collaborator. A reliable workflow should make those steps part of the calculation—not an afterthought.

In SAMSON, the Job Manager provides a single place to manage cloud jobs launched from SAMSON, including workflows such as protein structure prediction with AlphaFold or NVIDIA BioNeMo Services and molecular dynamics simulations with GROMACS. It helps answer three practical questions: what jobs do I have, what is happening with them, and where are their results?

SAMSON Job Manager

Start with a job list you can understand

Open the Job Manager from Interface > Job manager. You can also use Ctrl+6 on Windows or Cmd+6 on macOS. The manager lets you create jobs from extensions that support this functionality, execute them in the cloud, monitor them, and retrieve results into SAMSON.

When several calculations are in progress, a useful habit is to give each job a name that says what it is for, rather than relying on a generic label. Add a brief note with the context you will want later—for example, the purpose of the run or the structure you are investigating. Job names and notes can be edited and are automatically synced with your SAMSON Connect account. This small bit of organization makes it easier to recognize the right calculation when you return to the job list.

Check the details before downloading

Select a job to show its details on the right side of the Job Manager. That gives you a place to inspect an individual job rather than treating the list as the whole story. Jobs can be started, paused, or stopped from the cloud, and you can monitor them there. For a long-running or multi-step project, checking the job’s details before taking action helps you stay oriented: confirm which job you selected, then decide whether to continue managing it or retrieve its files.

Details for a selected cloud job

Bring the files back when you need them

When you are ready to work with a job’s output in SAMSON, double-click the job to download all its files. This is particularly useful when you want to avoid hunting through separate locations for the results associated with a calculation. The Job Manager’s context menu also distinguishes between local files that have already been downloaded and remote files that remain in the cloud, and provides access to the job’s view on SAMSON Connect.

Downloading job files from the Job Manager

That local-versus-remote distinction is worth remembering: seeing a job in the manager does not by itself mean all its files are already on your computer. If you need the files for local work, download them; if you are looking for a cloud-stored file or the online job view, use the context menu to reach the appropriate location.

Share deliberately

Cloud jobs launched from SAMSON are also accessible through SAMSON Connect, where you can control who has access to them. Before sharing, check the job you intend to share and the access settings associated with it. This keeps collaboration connected to the job itself, while names and notes help collaborators understand what they are opening.

One practical sequence is: name and annotate the job, monitor it in the Job Manager, download its files when you need them locally, and use SAMSON Connect to manage visibility and sharing. Cloud calculations in SAMSON require Computing Credits; the documentation also describes a referral program for earning free credits.

For details and related guidance, see the SAMSON Cloud computations documentation.

Note: SAMSON and all SAMSON Extensions are free for non-commercial use. Get SAMSON.

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