Practical Guide: Set Up MOE High-Performance Computing on AWS Cloud
Running MOE on the AWS cloud might appear intimidating. It involves: installing the server and software, configuring a workload manager, data preparation, data transfer, job submission, and data retrieval. In this webinar, we start from a newly created AWS account and show how easy it is to install an elastic compute cluster ready for MOE. Next, we connect the AWS cluster to the MOE HPC infrastructure to submit jobs from different applications (Dock, Protein Design, Ensemble Protein Properties, etc.) right from the graphical user interface of your local MOE installation. We monitor the jobs and retrieve the results once the calculations have been completed. In the last part of the webinar we then install a single instance of MOE on AWS and use the GUI via the browser.
Airdate: April 20, 2021
[link]video.chemcomp[d]com/watch/erTW9yWquLc74Tca7XCcgF?second=257&autoplay=1[label]4:17 Coupling MOE with HPC Facilities [link end]
[link]video.chemcomp[d]com/watch/erTW9yWquLc74Tca7XCcgF?second=571&autoplay=1[label]9:31 In Silico Studies and Protein Design [link end]
[link]video.chemcomp[d]com/watch/erTW9yWquLc74Tca7XCcgF?second=1160&autoplay=1[label]19:20 Docking Applications and Methodologies [link end]
[link]video.chemcomp[d]com/watch/erTW9yWquLc74Tca7XCcgF?second=1509&autoplay=1[label]25:09 Setting Up an Elastic HPC Cluster on AWS [link end]
[link]video.chemcomp[d]com/watch/erTW9yWquLc74Tca7XCcgF?second=1795&autoplay=1[label]29:55 Setting Up SSH Key Pairs [link end]
[link]video.chemcomp[d]com/watch/erTW9yWquLc74Tca7XCcgF?second=1928&autoplay=1[label]32:08 Using Cloud Shell for Configuration [link end]
[link]video.chemcomp[d]com/watch/erTW9yWquLc74Tca7XCcgF?second=2160&autoplay=1[label]36:00 Creating and Configuring the HPC Cluster [link end]
[link]video.chemcomp[d]com/watch/erTW9yWquLc74Tca7XCcgF?second=2815&autoplay=1[label]46:55 Connecting to the HPC Cluster [link end]
[link]video.chemcomp[d]com/watch/erTW9yWquLc74Tca7XCcgF?second=3311&autoplay=1[label]55:11 Configuring MOE for HPC Integration [link end]
