diff --git a/README.md b/README.md index b346743..15378be 100644 --- a/README.md +++ b/README.md @@ -2,7 +2,15 @@ ![Image](figures/features-v3.png "MD-Bench Features") -A generic proxy-app toolbox for state-of-the-art molecular dynamics algorithms +MD-Bench is a toolbox for the performance engineering of short-range force calculation kernels on molecular-dynamics applications. +It aims at covering all available state-of-the-art algorithms from different community codes such as LAMMPS and GROMACS. + +Besides, many tools to study and evaluate the in-depth performance of such kernels on distinct hardware are made available like the gather-bench which is a benchmark to mimic the data movement from such kernels and the stubbed force calculation cases used to isolate the impacts caused by memory latencies and control flow divergence. + +![Image](figures/verlet_v2.pdf "Verlet Lists") +![Image](figures/gromacs_mxn_v2.pdf "GROMACS MxN") + +![Image](figures/stub_new_v3.pdf "Stubbed cases") ## Build instructions @@ -68,7 +76,7 @@ The default behavior and other options can be changed using the following parame ## Citations -R. Ravedutti Lucio Machado, J. Eitzinger, H. Köstler, and G. Wellein: MD-Bench: A generic proxy-app toolbox for state-of-the-art molcular dynamics algorithms. Accepted for [PPAM](https://ppam.edu.pl/) 2022, the 14th International Conference on Parallel Processing and Applied Mathematics, Gdansk, Poland, September 11-14, 2022. PPAM 2022 Best Paper Award. Preprint: [arXiv:2207.13094](https://arxiv.org/abs/2207.13094) +R. Ravedutti Lucio Machado, J. Eitzinger, H. Köstler, and G. Wellein: MD-Bench A generic proxy-app toolbox for state-of-the-art molecular dynamics algorithms. Accepted for [PPAM](https://ppam.edu.pl/) 2022, the 14th International Conference on Parallel Processing and Applied Mathematics, Gdansk, Poland, September 11-14, 2022. PPAM 2022 Best Paper Award. Preprint: [arXiv:2207.13094](https://arxiv.org/abs/2207.13094) ## Credits diff --git a/figures/gromacs_mxn_v2.pdf b/figures/gromacs_mxn_v2.pdf new file mode 100644 index 0000000..474fafd Binary files /dev/null and b/figures/gromacs_mxn_v2.pdf differ diff --git a/figures/stub_new_v3.pdf b/figures/stub_new_v3.pdf new file mode 100644 index 0000000..71d8d8b Binary files /dev/null and b/figures/stub_new_v3.pdf differ diff --git a/figures/verlet_v2.pdf b/figures/verlet_v2.pdf new file mode 100644 index 0000000..af6e7bc Binary files /dev/null and b/figures/verlet_v2.pdf differ