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Setting up AWS EC2 platform for high-performance scientific computing.

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CompEnv-AWS-EC2


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comp-sci


Computational environment and Computational Chemistry on AWS EC2 platform.

This Github repository provides information about high performance computing (HPC) and cluster management tools on AWS Cloud Cluster services. Also, it will tell how to leverage AWS services related to cloud cluster as follows:

  • Amazon Elastic Cloud Cluster (EC2)
  • Amazon ParallelCluster
  • Amazon CloudFormation
  • Amazon EC2 Fleet
  • Amazon Elastic Block Store (EBS)
  • Amazon Elastic File System (EFS)
  • Amazon Simple Storage Service (S3)
  • Amazon AutoScaling

Note that these notes should be read from top to bottom.

Getting started and quick launching AWS EC2 instance

Initial creation and setup of AWS EC2 instance

  1. Go to https://aws.amazon.com/ec2/ and sign in to the AWS EC2 console with your Account ID, IAM username, and password
  2. Go to Service and click EC2 dashboard and select Launch instance
  3. Select an Amazon Machine Image (AMI)
  4. Select an instance type
  5. Configure instance details (optional)
  6. Add and configure storage (optional)
  7. Add tag (optional)
  8. Set a security group (optional)
  9. Launch instance
  10. Create a new key pair or choose an existing key pair

Let's keep in mind downloading a new created key pair (.pem) before launching instance as you will not be able to download it again.

Creating AMI image (optional)

  • Create AMI image
  • Launch new instance using created AMI image
  • Launch new parallel cluster using created AMI image

Creating cloud cluster

Getting started parallel cluster

Using job scheduler

Installing development tools

Installing message passing interface (MPI) library

Installing GPU-accelerated library

Installing computational chemistry software

Useful notes

More to read

If you are interested in AWS cloud cluster service, then I recommend you to read or visit the following website, blog, and forum!

Contact

Rangsiman Ketkaew - [email protected]