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

  • GPU-Omega accelerates the torsion driving component of conformer generation in Omega TK and is available through the OEOmega and OETorDriver classes.

  • By default, if a GPU is detected at runtime torsion driving will be carried out on the GPU. To turn this feature off and run on the CPU set:

    C# is not supported

  • GPU-Omega uses the default OEMMFFSheffieldFFType.MMFF94Smod_NOESTAT forcefield. If attempting to use an alternative forcefield conformer generation will fall back to the CPU. As a result of this, GPU-Omega is not compatible with default settings of OEOmegaSampling.Dense sampling mode. To take advantage of a GPU with dense sampling mode set OETorDriveOptions.SetForceField to OEMMFFSheffieldFFType.MMFF94Smod_NOESTAT.

  • GPU-Omega does not support the distance geometry method of torsion driving therefore is incompatible with OEMacrocycleOmega.