GROMACS – NVIDIA Technical Blog News and tutorials for developers, data scientists, and IT admins 2025-03-21T20:30:26Z http://www.open-lab.net/blog/feed/ Michelle Horton <![CDATA[Maximizing Energy and Power Efficiency in Applications with NVIDIA GPUs]]> http://www.open-lab.net/blog/?p=90100 2024-10-30T18:55:08Z 2024-10-16T16:50:10Z As the demand for high-performance computing (HPC) and AI applications grows, so does the importance of energy efficiency. NVIDIA Principal Developer Technology...]]> As the demand for high-performance computing (HPC) and AI applications grows, so does the importance of energy efficiency. NVIDIA Principal Developer Technology...

As the demand for high-performance computing (HPC) and AI applications grows, so does the importance of energy efficiency. NVIDIA Principal Developer Technology Engineer, Alan Gray, shares insights on optimizing energy and power efficiency for various applications running on the latest NVIDIA technologies, including NVIDIA H100 Tensor Core GPUs and NVIDIA DGX A100 systems. Traditionally��

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Alan Gray <![CDATA[A Guide to CUDA Graphs in GROMACS 2023]]> http://www.open-lab.net/blog/?p=63250 2023-06-09T22:31:08Z 2023-04-14T18:10:14Z GPUs continue to get faster with each new generation, and it is often the case that each activity on the GPU (such as a kernel or memory copy) completes very...]]> GPUs continue to get faster with each new generation, and it is often the case that each activity on the GPU (such as a kernel or memory copy) completes very...Biomolecule

GPUs continue to get faster with each new generation, and it is often the case that each activity on the GPU (such as a kernel or memory copy) completes very quickly. In the past, each activity had to be separately scheduled (launched) by the CPU, and associated overheads could accumulate to become a performance bottleneck. The CUDA Graphs facility addresses this problem by enabling multiple GPU��

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Alan Gray <![CDATA[Massively Improved Multi-node NVIDIA GPU Scalability with GROMACS]]> http://www.open-lab.net/blog/?p=60772 2024-11-04T23:15:21Z 2023-02-09T17:00:00Z GROMACS, a scientific software package widely used for simulating biomolecular systems, plays a crucial role in comprehending important biological processes...]]> GROMACS, a scientific software package widely used for simulating biomolecular systems, plays a crucial role in comprehending important biological processes...

GROMACS, a scientific software package widely used for simulating biomolecular systems, plays a crucial role in comprehending important biological processes important for disease prevention and treatment. GROMACS can use multiple GPUs in parallel to run each simulation as quickly as possible. Over the past several years, NVIDIA and the core GROMACS developers have collaborated on a series of��

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Alan Gray <![CDATA[Maximizing GROMACS Throughput with Multiple Simulations per GPU Using MPS and MIG]]> http://www.open-lab.net/blog/?p=37951 2022-08-21T23:52:43Z 2021-10-08T16:20:08Z GROMACS, a simulation package for biomolecular systems, is one of the most highly used scientific software applications worldwide, and a key tool in...]]> GROMACS, a simulation package for biomolecular systems, is one of the most highly used scientific software applications worldwide, and a key tool in...Logo for GROMACS

GROMACS, a simulation package for biomolecular systems, is one of the most highly used scientific software applications worldwide, and a key tool in understanding important biological processes including those underlying the current COVID-19 pandemic. In a previous post, we showcased recent optimizations, performed in collaboration with the core development team, that enable GROMACS to��

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Alan Gray <![CDATA[Creating Faster Molecular Dynamics Simulations with GROMACS 2020]]> http://www.open-lab.net/blog/?p=16519 2023-07-12T23:16:45Z 2020-02-25T23:28:06Z GROMACS��one of the most widely used HPC applications�� has received a major upgrade with the release of GROMACS 2020. The new version includes exciting new...]]> GROMACS��one of the most widely used HPC applications�� has received a major upgrade with the release of GROMACS 2020. The new version includes exciting new...

GROMACS��one of the most widely used HPC applications�� has received a major upgrade with the release of GROMACS 2020. The new version includes exciting new performance improvements resulting from a long-term collaboration between NVIDIA and the core GROMACS developers. As a simulation package for biomolecular systems, GROMACS evolves particles using the Newtonian equations of motion.

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