wiki:namd_docs

Version 10 (modified by ehb, 2 months ago) (diff)

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Registration and Login to NAMDrunner via Globus API

You can register on the gateway at ​https://namd.jetstream-cloud.org/namdrunner

From the website, click on the box "Sign Up with Globus" (be sure to click inside the box) When redirected to the globus page, select XSEDE as organization, then on the next page sign in with your XSEDE credentials. You should be redirected back to the namdrunner site, and click "register" to begin the process. We will receive an email and will approve you. Once you are approved, you can go back to the namdrunner site and click on the "login with globus" box (inside the box) and then click the next "login" button.

Allowing NAMDrunner to access your XSEDE allocation

  1. Add portal user 'emre' to your allocation. https://portal.xsede.org/group/xup/add-remove-user
  2. Create a portal ticket https://portal.xsede.org/web/xup/help-desk with the following text (substituting the text in [] appropriately):
    Please setup my allocation [TG-XXX######] to allow portal user emre's allocation to start openstack api VMs on Jetstream/TACC.
    Make sure sufficient cores and ram are allowed to start [the number of nodes] m1.xxlarge machines.
    
  3. Request 'emre' create 'sshlocalall' security group.

Adding XSEDE project ID to NAMDRunner

Once logged in, you will need to add your XSEDE project id (typically something like TG-XXX######).

Do this by clicking on the "head" at the top right, select "New XSEDE project id", enter the XSEDE project id in the box that appears and click "submit", after this you can click the (X) at the top right to close the window.

How to use NAMDrunenr while logged in

From the main screen of the NAMDrunner webpage, you will see a list of topics at the left (this can be hidden or shown by clicking on the three horizontal lines at the top left). Look at "How to use" for some explanations and example data.

Performance & Scaling

Details are available in the performance and scaling report.

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