HPC Application Containers

NGC HPC Apps DGX Software Stack


Today’s groundbreaking scientific discoveries are taking place in high performance computing (HPC) data centers. However, installing and upgrading HPC applications on those shared systems comes with a set of unique challenges. Challenges that decrease accessibility, limit users to old features, and ultimately lower productivity.

The HPC application containers available on NVIDIA GPU Cloud (NGC) drastically improve ease of application deployment, while delivering optimized performance. The containers include HPC applications such as NAMD, GROMACS, and Relion. NGC gives researchers and scientists the flexibility to run HPC application containers on NVIDIA Pascal­™ and NVIDIA Volta-powered system including local workstations, NVIDIA DGX™ Systems, and HPC clusters.


  1. Simplifying Application Deployment on a Cluster

    Installing an HPC application requires that all libraries, compilers, and dependencies of the application are up to date and match with the cluster. Shared systems must support hundreds of applications with different requirements, making installation even more challenging. Containers eliminate the need to install the application, letting users easily run an HPC application on a cluster.
  2. Accessing the Latest Features and Performance Improvements

    The third-party managed HPC application containers for the latest application verisons provide additional features and better performance. Upgrading an application on a shared system is a challenge because the host may not have the right software stack required by the new version. Containers are agnostic to the underlying system, allowing users to take advantage of the application’s latest features and improved performance.
  3. Running Applications on Any GPU Accelerated System

    All the third-party managed HPC applications available through the NGC registry are designed to run on GPU-accelerated systems. Application users can log into NGC and pull the containers to run on a local workstation, GPU-accelerated HPC cluster, NVIDIA DGX Systems, and in the cloud. This kind of flexibility is changing the way HPC is used to make scientific breakthroughs.