mb_HPC_4

OVERVIEW

StarCluster(developed by MIT) is a utility for creating and managing computing clusters hosted on Amazon’s EC2. StarCluster utilizes Amazon’s EC2 web service to create and destroy clusters of Linux virtual machines on demand.
IAANSYS provides StarCluster image that is ready to run for VASP(Vienna Ab initio Simulation Package) application.

Simple Guide

1. Launch “ClusterLauncher for VASP wih StarCluster” at the AWS Marketplace.

2. Connect SHH from your terminal to ClusterLauncher

  $ ssh -i YourKeyPair.pem ubuntu@ec2-xxx-xxx-xxx-xxx.compute-1.amazonaws.com

3. The next step is to customize this file using your favorite text-editor:

  $ vi ~/.starcluster/config

4. Modify below section.

You must fill in your AWS credentials and keypair info:

   [aws info]
   aws_access_key_id = #your aws access key id here
   aws_secret_access_key = #your secret aws access key here
   aws_user_id = #your 12-digit aws user id here

Modify node_image_id and node_instance_type in [cluster].
IAANSYS provide ami-7788cb1e that contains scalapack.

   [cluster smallcluster]
   ...
   CLUSTER_SIZE = 2
  ...
   node_image_id = ami-7788cb1e
   ...
   # instance type for all cluster nodes
   # (options: m1.medium, m3.2xlarge, cc2.8xlarge, m1.large, c1.xlarge, hs1.8xlarge, cr1.8xlarge, m1.small, c1.medium, cg1.4xlarge, m1.xlarge, m2.xlarge, hi1.4xlarge, t1.micro, m2.4xlarge, m2.2xlarge, m3.xlarge, cc1.4xlarge)
   node_instance_type = cc2.8xlarge

Notice: Our ClusterLauncher is free, but AWS charge hourly instance fees about node_instance charge * cluster_size.

5.Create a keypair called mykey on Amazon EC2 and save the private key.

 $ starcluster createkey mykey -o ~/.ssh/mykey.rsa

6. We start a cluster named “mycluster” using the default cluster template smallcluster in the example config:

 $ starcluster start mycluster

7. After the start command completes you should now have a working cluster. You can login to the master node by running:

  $ starcluster sshmaster mycluster
  or
  $ starcluster sshmaster -u sgeadmin mycluster

8. Once you’ve finished using the cluster and wish to stop paying for it:

  $ starcluster terminate mycluster

StarCluster

VASP

Performance

  • The public image(free) is builded by gFortran.
  • For best performance you can install Intel complier and commercial lib.
  • The image contains scalapack and gotoblas2 in /opt/mbridge/
  • BLAS  : -L/opt/scalapck/lib -lrefblas
  • LAPACK  : -L/opt/scalapck/lib -ltmg -lreflapack
  • BLACS/ScaLAPACK : -L/opt/scalapck/lib -lscalapack

Get IAANSYS ClusterVasp at AWS marketplace