GPU-Omega

GPU-Omega refers to the CUDA-enabled GPU implementation of Omega TK. GPU-Omega takes advantage of a GPU during torsion driving for accelerated conformer generation. To make use of GPU-Omega conformer generation please follow the guidelines below.

Prerequisites

Note

GPU-Omega is not supported on Windows platforms therefore is not available in C#.

  • CUDA-enabled OpenEye software is only available on supported Linux platforms and this holds true for GPU-Omega. For supported Linux platforms see the Platform Support Page

    Warning

    GPU-Omega is not currently available in the C++ toolkits on RHEL8 and Ubuntu18 platforms.

  • An Nvidia Tesla, Quadro, or GeForce GPU with a compute capability of 3.0 or higher is required on your system. For a comprehensive table of which GPUs fall into which compute capability category please refer to the CUDA wikipedia page.

  • GPU-Omega is forward compatible with all Tesla, GEForce and Quadro drivers on Linux. The correct driver for your system can be found on the Nvidia driver download page. From the drop down menu choose your system specifications and the most recent CUDA toolkit version. nvidia-smi can be used on your system to find out what GPU model is installed. Also, as GPU-Omega is only supported on Linux platforms, ensure Linux 64-bit is chosen as the Operating System.

  • CUDA is not required to be installed.

Usage