Elastic High Performance Computing:Overview

In this topic, a cluster in which GROMACS is installed is created and used to simulate water molecules. The following flowchart shows the procedure to use E-HPC.

1. Create a cluster

   A cluster provides computing resources for later job submission, debugging, running, and result checking. For example, you can install GROMACS, select PBS as the scheduler, and select ecs.gn5-c4g1.xlarge compute nodes when you create a cluster.

2. Create a user

   You must create a user in advance to indicate your identity when you submit jobs in the cluster. After a user is created, you can use the user to manage the cluster and submit jobs.

3. Create and submit a job

   A job is the basis of E-HPC. A job consists of a shell script and executable file. Jobs are run in a sequence that is determined by specified queues and scheduler. You can use GROMACS to simulate the motion of water molecules in the cluster.

4. View the performance and result of a job

   You can monitor job performance metrics, view cluster performance history, and profile performance hotspots. You can also remotely connect to the cluster to view the job result.