gromacs-doublepres mpi

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"]