Molecular Dynamics Benchmarks GPU Roundup GROMACS NAMD2 NAMD 3alpha on 12 GPUs

We have a new collection of GPU accelerated Molecular Dynamics benchmark packages put together for GROMACS, NAMD 2, and NAMD 3-alpha10. (The benchmark packages will be available to the public soon.) In this post we present results for,
– 3 applications: GROMACS, NAND 2 and NAMD 3alpha10,
– 8 MD simulations,
– 12 different NVIDIA GPUs,
– 96 total results.

Intel Ice Lake Xeon-W vs AMD TR Pro Compute Performance (HPL, HPCG, NAMD, Numpy)

The single socket version of Intel third generation Xeon SP is out, the Ice Lake Xeon W 33xx. This is a much better platform with faster large capacity 8 channel memory and PCIe v4 with plenty of lanes. The new Intel platform is very much like the AMD Threadripper Pro (single socket version of EPYC Rome) so this is the obvious comparison to make. Read on to see how the numerical computing testing went!

NVIDIA 3080Ti Compute Performance ML/AI HPC

For computing tasks like Machine Learning and some Scientific computing the RTX3080TI is an alternative to the RTX3090 when the 12GB of GDDR6X is sufficient. (Compared to the 24GB available of the RTX3090). 12GB is in line with former NVIDIA GPUs that were “work horses” for ML/AI like the wonderful 2080Ti.

Intel Rocket Lake Compute Performance Results HPL HPCG NAMD and Numpy

The new Intel Rocket Lake CPUs have been officially released. There were numerous posts and reviews before the official release date of March 30 2021, but I haven’t seen anything about the numerical compute performance. I’ve had access to a Core-i9 11900KF 8-core CPU and have compared it with (my own) AMD 5800X system.

Intel oneAPI AI Analytics Toolkit — Introduction and Install with conda

I recently wrote a post introducing Intel oneAPI that included a simple installation guide of the Base Toolkit. In that post I promised a follow-up about the the oneAPI AI Analytics Toolkit. This is it! I’ll describe what it is and give recommendations for doing an install setup of the AI toolkits using conda with Anaconda Python.

Intel oneAPI Developer Tools — Introduction and Install

Intel oneAPI is a massive collection of very high quality developer tools, and, it’s free to use! In this post I’ll give you a little background on what oneAPI is and my recommendations for doing an install setup to get started exploring the collection of tool-kits.