Best HPC Software for Amazon Web Services (AWS)

Simr (formerly UberCloud) is revolutionizing the world of simulation operations with our flagship solution, Simulation Operations Automation (SimOps). Designed to streamline and automate complex simulation workflows, Simr enhances productivity, collaboration, and efficiency for engineers and scientists across various industries, including automotive, aerospace, biomedical engineering, defense, and consumer electronics. Our cloud-based infrastructure provides scalable and cost-effective solutions, eliminating the need for significant upfront investments in hardware. This ensures that our clients have access to the computational power they need, exactly when they need it, leading to reduced costs and improved operational efficiency. Simr is trusted by some of the world's leading companies, including three of the seven most successful companies globally. One of our notable success stories is BorgWarner, a Tier 1 automotive supplier that leverages Simr to automate its simulation environments, significantly enhancing their efficiency and driving innovation.

The NVIDIA GPU-Optimized AMI serves as a virtual machine image designed to enhance your GPU-accelerated workloads in Machine Learning, Deep Learning, Data Science, and High-Performance Computing (HPC). By utilizing this AMI, you can quickly launch a GPU-accelerated EC2 virtual machine instance, complete with a pre-installed Ubuntu operating system, GPU driver, Docker, and the NVIDIA container toolkit, all within a matter of minutes. This AMI simplifies access to NVIDIA's NGC Catalog, which acts as a central hub for GPU-optimized software, enabling users to easily pull and run performance-tuned, thoroughly tested, and NVIDIA-certified Docker containers. The NGC catalog offers complimentary access to a variety of containerized applications for AI, Data Science, and HPC, along with pre-trained models, AI SDKs, and additional resources, allowing data scientists, developers, and researchers to concentrate on creating and deploying innovative solutions. Additionally, this GPU-optimized AMI is available at no charge, with an option for users to purchase enterprise support through NVIDIA AI Enterprise. For further details on obtaining support for this AMI, please refer to the section labeled 'Support Information' below. Moreover, leveraging this AMI can significantly streamline the development process for projects requiring intensive computational resources.

High-performance computing (HPC) serves as a fundamental element for applications in AI, machine learning, and deep learning. The Intel® oneAPI HPC Toolkit (HPC Kit) equips developers with essential tools to create, analyze, enhance, and expand HPC applications by utilizing the most advanced methods in vectorization, multithreading, multi-node parallelization, and memory management. This toolkit is an essential complement to the Intel® oneAPI Base Toolkit, which is necessary to unlock its complete capabilities. Additionally, it provides users with access to the Intel® Distribution for Python*, the Intel® oneAPI DPC++/C++ compiler, a suite of robust data-centric libraries, and sophisticated analysis tools. You can obtain everything needed to construct, evaluate, and refine your oneAPI projects at no cost. By signing up for an Intel® Developer Cloud account, you gain 120 days of access to the latest Intel® hardware—including CPUs, GPUs, FPGAs—and the full suite of Intel oneAPI tools and frameworks. This seamless experience requires no software downloads, no configuration processes, and no installations, making it incredibly user-friendly for developers at all levels.

Amazon EC2 P4d instances are designed for optimal performance in machine learning training and high-performance computing (HPC) applications within the cloud environment. Equipped with NVIDIA A100 Tensor Core GPUs, these instances provide exceptional throughput and low-latency networking capabilities, boasting 400 Gbps instance networking. P4d instances are remarkably cost-effective, offering up to a 60% reduction in expenses for training machine learning models, while also delivering an impressive 2.5 times better performance for deep learning tasks compared to the older P3 and P3dn models. They are deployed within expansive clusters known as Amazon EC2 UltraClusters, which allow for the seamless integration of high-performance computing, networking, and storage resources. This flexibility enables users to scale their operations from a handful to thousands of NVIDIA A100 GPUs depending on their specific project requirements. Researchers, data scientists, and developers can leverage P4d instances to train machine learning models for diverse applications, including natural language processing, object detection and classification, and recommendation systems, in addition to executing HPC tasks such as pharmaceutical discovery and other complex computations. These capabilities collectively empower teams to innovate and accelerate their projects with greater efficiency and effectiveness.

Amazon S3 Express One Zone is designed as a high-performance storage class that operates within a single Availability Zone, ensuring reliable access to frequently used data and meeting the demands of latency-sensitive applications with single-digit millisecond response times. It boasts data retrieval speeds that can be up to 10 times quicker, alongside request costs that can be reduced by as much as 50% compared to the S3 Standard class. Users have the flexibility to choose a particular AWS Availability Zone in an AWS Region for their data, which enables the co-location of storage and computing resources, ultimately enhancing performance and reducing compute expenses while expediting workloads. The data is managed within a specialized bucket type known as an S3 directory bucket, which can handle hundreds of thousands of requests every second efficiently. Furthermore, S3 Express One Zone can seamlessly integrate with services like Amazon SageMaker Model Training, Amazon Athena, Amazon EMR, and AWS Glue Data Catalog, thereby speeding up both machine learning and analytical tasks. This combination of features makes S3 Express One Zone an attractive option for businesses looking to optimize their data management and processing capabilities.

AWS Parallel Computing Service (AWS PCS) is a fully managed service designed to facilitate the execution and scaling of high-performance computing tasks while also aiding in the development of scientific and engineering models using Slurm on AWS. This service allows users to create comprehensive and adaptable environments that seamlessly combine computing, storage, networking, and visualization tools, enabling them to concentrate on their research and innovative projects without the hassle of managing the underlying infrastructure. With features like automated updates and integrated observability, AWS PCS significantly improves the operations and upkeep of computing clusters. Users can easily construct and launch scalable, dependable, and secure HPC clusters via the AWS Management Console, AWS Command Line Interface (AWS CLI), or AWS SDK. The versatility of the service supports a wide range of applications, including tightly coupled workloads such as computer-aided engineering, high-throughput computing for tasks like genomics analysis, GPU-accelerated computing, and specialized silicon solutions like AWS Trainium and AWS Inferentia. Overall, AWS PCS empowers researchers and engineers to harness advanced computing capabilities without needing to worry about the complexities of infrastructure setup and maintenance.

CIQ empowers people to do amazing things by providing innovative and stable software infrastructure solutions for all computing needs. From the base operating system, through containers, orchestration, provisioning, computing, and cloud applications, CIQ works with every part of the technology stack to drive solutions for customers and communities with stable, scalable, secure production environments. CIQ is the founding support and services partner of Rocky Linux, and the creator of the next generation federated computing stack.

The NVIDIA DGX Cloud provides an AI infrastructure as a service that simplifies the deployment of large-scale AI models and accelerates innovation. By offering a comprehensive suite of tools for machine learning, deep learning, and HPC, this platform enables organizations to run their AI workloads efficiently on the cloud. With seamless integration into major cloud services, it offers the scalability, performance, and flexibility necessary for tackling complex AI challenges, all while eliminating the need for managing on-premise hardware.

Amazon's Elastic Compute Cloud (EC2) offers P5 instances that utilize NVIDIA H100 Tensor Core GPUs, alongside P5e and P5en instances featuring NVIDIA H200 Tensor Core GPUs, ensuring unmatched performance for deep learning and high-performance computing tasks. With these advanced instances, you can reduce the time to achieve results by as much as four times compared to earlier GPU-based EC2 offerings, while also cutting ML model training costs by up to 40%. This capability enables faster iteration on solutions, allowing businesses to reach the market more efficiently. P5, P5e, and P5en instances are ideal for training and deploying sophisticated large language models and diffusion models that drive the most intensive generative AI applications, which encompass areas like question-answering, code generation, video and image creation, and speech recognition. Furthermore, these instances can also support large-scale deployment of high-performance computing applications, facilitating advancements in fields such as pharmaceutical discovery, ultimately transforming how research and development are conducted in the industry.

Amazon EC2 UltraClusters allow for the scaling of thousands of GPUs or specialized machine learning accelerators like AWS Trainium, granting users immediate access to supercomputing-level performance. This service opens the door to supercomputing for developers involved in machine learning, generative AI, and high-performance computing, all through a straightforward pay-as-you-go pricing structure that eliminates the need for initial setup or ongoing maintenance expenses. Comprising thousands of accelerated EC2 instances placed within a specific AWS Availability Zone, UltraClusters utilize Elastic Fabric Adapter (EFA) networking within a petabit-scale nonblocking network. Such an architecture not only ensures high-performance networking but also facilitates access to Amazon FSx for Lustre, a fully managed shared storage solution based on a high-performance parallel file system that enables swift processing of large datasets with sub-millisecond latency. Furthermore, EC2 UltraClusters enhance scale-out capabilities for distributed machine learning training and tightly integrated HPC tasks, significantly decreasing training durations while maximizing efficiency. This transformative technology is paving the way for groundbreaking advancements in various computational fields.

AWS High Performance Computing (HPC) services enable users to run extensive simulations and deep learning tasks in the cloud, offering nearly limitless computing power, advanced file systems, and high-speed networking capabilities. This comprehensive set of services fosters innovation by providing a diverse array of cloud-based resources, such as machine learning and analytics tools, which facilitate swift design and evaluation of new products. Users can achieve peak operational efficiency thanks to the on-demand nature of these computing resources, allowing them to concentrate on intricate problem-solving without the limitations of conventional infrastructure. AWS HPC offerings feature the Elastic Fabric Adapter (EFA) for optimized low-latency and high-bandwidth networking, AWS Batch for efficient scaling of computing tasks, AWS ParallelCluster for easy cluster setup, and Amazon FSx for delivering high-performance file systems. Collectively, these services create a flexible and scalable ecosystem that is well-suited for a variety of HPC workloads, empowering organizations to push the boundaries of what’s possible in their respective fields. As a result, users can experience greatly enhanced performance and productivity in their computational endeavors.

The Elastic Fabric Adapter (EFA) serves as a specialized network interface for Amazon EC2 instances, allowing users to efficiently run applications that demand high inter-node communication at scale within the AWS environment. By utilizing a custom-designed operating system (OS) that circumvents traditional hardware interfaces, EFA significantly boosts the performance of communications between instances, which is essential for effectively scaling such applications. This technology facilitates the scaling of High-Performance Computing (HPC) applications that utilize the Message Passing Interface (MPI) and Machine Learning (ML) applications that rely on the NVIDIA Collective Communications Library (NCCL) to thousands of CPUs or GPUs. Consequently, users can achieve the same high application performance found in on-premises HPC clusters while benefiting from the flexible and on-demand nature of the AWS cloud infrastructure. EFA can be activated as an optional feature for EC2 networking without incurring any extra charges, making it accessible for a wide range of use cases. Additionally, it seamlessly integrates with the most popular interfaces, APIs, and libraries for inter-node communication needs, enhancing its utility for diverse applications.

AWS ParallelCluster is a free, open-source tool designed for efficient management and deployment of High-Performance Computing (HPC) clusters within the AWS environment. It streamlines the configuration of essential components such as compute nodes, shared filesystems, and job schedulers, while accommodating various instance types and job submission queues. Users have the flexibility to engage with ParallelCluster using a graphical user interface, command-line interface, or API, which allows for customizable cluster setups and oversight. The tool also works seamlessly with job schedulers like AWS Batch and Slurm, making it easier to transition existing HPC workloads to the cloud with minimal adjustments. Users incur no additional costs for the tool itself, only paying for the AWS resources their applications utilize. With AWS ParallelCluster, users can effectively manage their computing needs through a straightforward text file that allows for the modeling, provisioning, and dynamic scaling of necessary resources in a secure and automated fashion. This ease of use significantly enhances productivity and optimizes resource allocation for various computational tasks.

Amazon EC2 G4 instances are specifically designed to enhance the performance of machine learning inference and applications that require high graphics capabilities. Users can select between NVIDIA T4 GPUs (G4dn) and AMD Radeon Pro V520 GPUs (G4ad) according to their requirements. The G4dn instances combine NVIDIA T4 GPUs with bespoke Intel Cascade Lake CPUs, ensuring an optimal mix of computational power, memory, and networking bandwidth. These instances are well-suited for tasks such as deploying machine learning models, video transcoding, game streaming, and rendering graphics. On the other hand, G4ad instances, equipped with AMD Radeon Pro V520 GPUs and 2nd-generation AMD EPYC processors, offer a budget-friendly option for handling graphics-intensive workloads. Both instance types utilize Amazon Elastic Inference, which permits users to add economical GPU-powered inference acceleration to Amazon EC2, thereby lowering costs associated with deep learning inference. They come in a range of sizes tailored to meet diverse performance demands and seamlessly integrate with various AWS services, including Amazon SageMaker, Amazon ECS, and Amazon EKS. Additionally, this versatility makes G4 instances an attractive choice for organizations looking to leverage cloud-based machine learning and graphics processing capabilities.

NVIDIA GPU Cloud (NGC) serves as a cloud platform that harnesses GPU acceleration for deep learning and scientific computations. It offers a comprehensive catalog of fully integrated containers for deep learning frameworks designed to optimize performance on NVIDIA GPUs, whether in single or multi-GPU setups. Additionally, the NVIDIA train, adapt, and optimize (TAO) platform streamlines the process of developing enterprise AI applications by facilitating quick model adaptation and refinement. Through a user-friendly guided workflow, organizations can fine-tune pre-trained models with their unique datasets, enabling them to create precise AI models in mere hours instead of the traditional months, thereby reducing the necessity for extensive training periods and specialized AI knowledge. If you're eager to dive into the world of containers and models on NGC, you’ve found the ideal starting point. Furthermore, NGC's Private Registries empower users to securely manage and deploy their proprietary assets, enhancing their AI development journey.