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Gromacs on AWS

This project provides steps and code samples to deploy and run Gromacs on AWS using AWS ParallelCluster.

Architecture

The architecture below shows the different infrastucture components that will be deployed in this solution using AWS ParallelCluster. The diagram also contains a suggested network layout to deploy a HPC cluster without external access to compute and storage resources, except the head node. You can use AWS CloudFormation to deploy the following CloudFormation stack in your account to setup the networking infrastructure.

NOTE This solution aims to be a quickstart and simple. As such, the HPC cluster in this solution will be deployed with headnode and compute resources with ssh external setup. You can limit external access to compute instances by:

  • setting up the network infrastucture described above
  • set use_public_ips = false in the config/gromacs-x86-64.ini
  • set compute_subnet_id = in the vpc section of config/gromacs-x86-64.ini to a private subnet

Gromacs_Architecture

Deploying Gromacs on AWS

AWS Cloud9 Environment

AWS Cloud9 is a cloud-based integrated development environment (IDE) that lets you write, run, and debug your code with just a browser.

AWS Cloud9 contains a collection of tools that let you code, build, run, test, debug, and release software in the cloud using your internet browser. The IDE offers support for python, pip, AWS CLI, and provides easy access to AWS resources through Identity and Access Management (IAM) user credentials. The IDE includes a terminal with sudo privileges to the managed instance that is hosting your development environment. This makes it easy for you to quickly run commands and directly access AWS services.

Create an AWS Cloud9 environment:

The link below will create an AWS Cloud9 environment from which you will be able to create your cluster.

Launch Stack

Launch Stack

  1. Open the AWS Cloud9 console.
  2. Select MyCloud9Env.
  3. Choose Open IDE.

Disable AWS managed temporary credentials:

  1. Once the Cloud9 environment is created.
  2. Choose the gear icon in the top right to open the Prefences tab.
  3. In the Preferences tab, choose AWS SETTINGS.
  4. Turn off the AWS managed temporary credentials.
  5. Close the Preferences tab.

Prerequisites

Let start by downloading the Gromacs repository containing the Infrastructure as Code on your Cloud9 instance.

On the Cloud9 instance terminal, run the script below to install the prerequisited software:

wget https://github.com/aws-samples/awsome-hpc/archive/refs/heads/main.tar.gz
mkdir -p AWSome-hpc
tar -xvzf main.tar.gz -C AWSome-hpc --strip-components 1
cd AWSome-hpc/apps/gromacs
bash ./scripts/setup/install_prerequisites.sh

The script will install the following on the Cloud9 instance:

Install AWS ParallelCluster

Create your Python3 virtual environment

#Create Python3 virtual environment
python3 -m venv .env
source .env/bin/activate

Install AWS ParallelCluster

pip3 install aws-parallelcluster==3.4.1

# Set AWS Region
export AWS_REGION=`curl --silent http://169.254.169.254/latest/meta-data/placement/region`

Building Gromacs Image using Packer on AWS

The sample relies on packer to build an AWS Machine Image (AMI) containing an installation of Gromacs. It is compiled and optimized for Intel Xeon Scalable Processor using the following compiler and MPI combination:

  • Intel oneAPI compiler and Intel oneAPI MPI 2022.2.0

The packer scripts are located in the amis folder and are organized by Operating System (OS) such as \[OS\]-pc-gromacs. The available OS for this solution are:

  • Amazon Linux 2

The AMI name is generated as [company_name]-[OS]-parallelcluster-[parallel_cluster_version]-[application_name]-[application_version]-[isotime YYYMMDDHHmmss].

Different variables are passed to packer to build the Gromacs AMI. For simplicity, they have preset values and you can find the list and description of the variables in this document.

Build an AMI

Navigate to the amis folder, choose the desired OS, build the AMI using packer. You can accomplish this by typing:

# Set OS for Gromacs to be amzn2
OS_TYPE=amzn2

# Go to the corresponding folder
cd amis/amzn2-pc-gromacs

# Build the ami using packer
packer build \
    -var-file variables.json \
    -var aws_region=${AWS_REGION} \
    -var parallel_cluster_version=`pcluster version | jq -r '.version'` \
    -var company_name=[COMPANY_NAME] \
    amzn2-pc-gromacs.json

Deploy AWS ParallelCluster with Gromacs

Enable Amazon Macie

aws macie2 enable-macie

Create AWS ParallelCluster configuration file

# Going back from where you started
cd ../../

. ./scripts/setup/create_parallelcluster_config.sh

Create Cluster

CLUSTER_NAME="gromacs-cluster"
pcluster create-cluster -n ${CLUSTER_NAME} -c ./config/gromacs-x86-64.yaml --region ${AWS_REGION}

Connect to the cluster

pcluster ssh -n ${CLUSTER_NAME} -i ~/.ssh/${SSH_KEY_NAME} --region ${AWS_REGION}

Gromacs Performance

In this section, you will go through the steps to run and measure the performance test case(s) provided by Gromacs on AWS ParallelCluster. The performance directory of the repository contains a sample of Slurm submission scripts to the performance test case(s) on different instances.

Download the test case

There are 2 test cases that can be downloaded using the following steps:

cd /fsx/performance
chmod +x gromacs-download-data.sh
./gromacs-download-data.sh

Run

Once you are connected to the Gromacs cluster, you should navigate to the /fsx/performance directory and submit the job script to Slurm. Here are the steps:

cd /fsx/performance

# Test Case A is Peptides in water with 12M atoms, running for 10000 steps on 16 x c5n.18xlarge instances
sbatch submit-gromacs-TestA.sh

#Test Case B is Ribosome in water with 2M atoms, running for 10000 steps.
sbatch submit-gromacs-TestB.sh

The job should complete in a couple of minutes with the output and error files located in the /fsx/performance directory.

Cleanup your cluster

To avoid unexpected charges to your account relative to the Gromacs cluster, make sure you delete the cluster and associated resources.

Delete the cluster

pcluster delete-cluster -n ${CLUSTER_NAME} --region ${AWS_REGION}

The steps below are optional if you plan to deploy a cluster with Gromacs in the future.

Delete remaining components of the Gromacs solution

. ./scripts/cleanup/cleanup_solution_components.sh

If you wish to disable Amazon Macie

aws macie2 disable-macie

Delete the AWS Cloud9 environment:

  1. Open the AWS CloudFormation.
  2. Select hpcsolutions-cloud9.
  3. Choose Delete.
  4. Choose Delete to confirm deletion.