Gromacs that can be accelerated at AMD GPUs like MI100 by ROCm

GPU acquirement

AMD Instinct Accelerators : MI100 / MI50 (especially fast)

other AMD GPU supporting ROCm

System acquirement

Centos 8.3 / Ubuntu 18.04 with ROCm 4.2 installed (vertified)

other Linux system capable of equipping with ROCm

installation guide

cd gromacs-amdgpu
cmake .. -DGMX_GPU_USE_AMD=on
make -j12 // or your own parallel counts
make check
make install

estimate performance

MI100 = V100S 2X
MI100 = A100 1.3X
2*MI100 = MI100 1.2X

BUG with your own system?

Welcome to raise up an ISSUE or contact through jessi.xiao@ucloud.cn

external links

initial Gromacs repo

https://github.com/gromacs/gromacs

amd hipify docker image

https://www.amd.com/en/technologies/infinity-hub/gromacs

No AMD GPU?

testing at MI100 cloud machine ready to run Gromacs equipped with ROCm 4.2 and CentOS 8.3 costs even less than $1 for 1 hour, and it's also available to use for one single hour