Abstract:
NAMD and VMD provide state-of-the-art molecular simulation, analysis, and visualization tools that leverage a panoply of GPU acceleration technologies to achieve performance levels that enable scientists to routinely apply research methods that ...
Read MoreAbstract:
NAMD and VMD provide state-of-the-art molecular simulation, analysis, and visualization tools that leverage a panoply of GPU acceleration technologies to achieve performance levels that enable scientists to routinely apply research methods that were formerly too computationally demanding to be practical. To make state-of-the-art MD simulation and computational microscopy workflows available to a broader range of molecular scientists including non-traditional users of HPC systems, our center has begun producing pre-configured container images and Amazon EC2 AMIs that streamline deployment, particularly for specialized occasional-use workflows, e.g., for refinement of atomic structures obtained through cryo-electron microscopy. This talk will describe the latest technological advances in NAMD and VMD, using CUDA, OpenACC, and OptiX, including early results on ORNL Summit, state-of-the-art RTX hardware ray tracing on Turing GPUs, and easy deployment using containers and cloud computing infrastructure.
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