Containers simplify application deployments in the data centers by wrapping applications into an isolated virtual environment. By including all application dependencies like binaries and libraries, application containers run seamlessly in any data center environment.

The HPC application containers available on NVIDIA GPU Cloud (NGC) dramatically 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 Volta-powered systems, including Quadro-powered workstations, NVIDIA DGX Systems, and HPC clusters.

Container frameworks rely on an input specification file to define the contents of the corresponding container image. The input specification file is a Dockerfile for Docker and many other container runtimes and a Singularity recipe file for Singularity. The specification file contains the precise set of steps to execute when building a container image. For a given component, the steps may include download of the source, configuration and building, installation, and finally cleanup. Using the HPCCM building blocks, it’s easy to generate optimized container specification files for Docker and Singularity.