diff --git a/mosdef-containers/dockerfile_gromacs_double b/mosdef-containers/dockerfile_gromacs_double new file mode 100644 index 0000000..3afbedc --- /dev/null +++ b/mosdef-containers/dockerfile_gromacs_double @@ -0,0 +1,38 @@ +FROM docker.io/library/ubuntu:24.04 + +# Install dependencies +RUN apt-get update && apt-get install -y wget cmake g++ gcc git libeigen3-dev libjpeg-dev libpng-dev openmpi-bin libopenmpi-dev + +# Install miniforge +RUN wget https://github.com/conda-forge/miniforge/releases/latest/download/Miniforge3-Linux-x86_64.sh -O Miniforge3.sh && \ + bash Miniforge3.sh -b -p /opt/miniforge3 && \ + rm Miniforge3.sh + +ENV PATH="/opt/miniforge3/bin:${PATH}" +ENV PATH=/usr/local/cuda-12.2/bin:$PATH +ENV LD_LIBRARY_PATH=/usr/local/cuda-12.2/lib64:$LD_LIBRARY_PATH +ENV CC=gcc +ENV CXX=g++ +ENV CONDA_PREFIX=/opt/miniforge3 + +# Install MoSDeF software and compile LAMMPS +CMD [ "/bin/bash" ] +RUN conda init bash && \ + echo "conda activate base" >> ~/.bashrc && \ + conda update -n base --all -y && \ + conda install -n base cmake=3.28 python=3.12 -y && \ + git clone https://github.com/gromacs/gromacs.git && \ + cd gromacs && \ + mkdir build && \ + cd build && \ + cmake .. \ + -DGMX_BUILD_OWN_FFTW=ON \ + -DGMX_GPU=OFF \ + -DGMX_DOUBLE=ON \ + -DGMX_MPI=ON \ + -DCMAKE_INSTALL_PREFIX=$CONDA_PREFIX \ + -DCMAKE_BUILD_TYPE=Release && \ + make && \ + make install + +SHELL ["/bin/bash", "--login", "-c"]