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A Dockerfile to build Amber24 (with AmberTools25) with MPIch-4.1 and CUDA 12 support
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README.md

Amber24-container

Dockerfiles and Singularity Definition Files (for x86_64 and aarch64 architectures) to build Amber24 and AmberTools25 with MPIch-4.1 and CUDA 12 support.

The source code is not included, since it requires signing an End User License Agreement (EULA), so:

  • go on Amber's website (https://ambermd.org/GetAmber.php)

  • download pmemd24.tar.bz2 and AmberTools24.tar.bz2 for non-commercial use

  • place these in the same directory as the Dockerfile and start.sh

then run for instance docker build --progress=plain -t amber24_x86_64 -f Dockerfile_x86_64 .

or singularity build amber24_aarch64.sif amber24_aarch64.def