GROMACS 2020.1

HPCCM recipes for GROMACS build and installation

####Usage:

$ ./gromacs_docker_builds.py -h/--help

Building Image

Sample Commands

./gromacs_docker_builds.py --gromacs 2020.1 --ubuntu 18.04 --gcc 9 --cmake 3.17.1 --engines simd=sse2:rdtscp=off simd=sse2:rdtscp=on  --openmpi 3.0.0 --regtest --fftw 3.3.7> Dockerfile

Running Image

The Available GROMACS wrapper binaries will be the followings based on mpi enabled or disabled (enabling double precision not supported yet):

• gmx
• gmx_mpi

Without Singularity

Bind the directory that you want Docker to get access to. Below is an example of running mdrun module using gmx wrapper:

mkdir $HOME/data
docker run -v $HOME/data:/data -w /data -it <image_name> gmx mdrun -s <.tpr file> -deffnm <ouput_file_name>

Dependencies

• python3