diff --git a/lammps-intel-mpi-rocky/Dockerfile b/lammps-intel-mpi-rocky/Dockerfile new file mode 100644 index 0000000..13a4ac5 --- /dev/null +++ b/lammps-intel-mpi-rocky/Dockerfile @@ -0,0 +1,28 @@ +ARG tag="8" +FROM ghcr.io/rse-ops/spack-intel-mpi:tag-${tag} + +USER root +WORKDIR /opt/ +RUN yum update -y && \ + yum install -y fftw3-devel fftw3 + +# install laamps alongside spack +RUN cd /opt/spack-environment && \ + . spack/share/spack/setup-env.sh && \ + . /opt/intel/mpi/latest/env/vars.sh + git clone --depth 1 --branch stable_29Sep2021_update2 https://github.com/lammps/lammps.git /opt/lammps && \ + cd /opt/lammps && \ + mkdir build && \ + cd build && \ + . /etc/profile && \ + cmake ../cmake -DCMAKE_INSTALL_PREFIX:PATH=/usr -DPKG_REAXFF=yes -DBUILD_MPI=yes -DPKG_OPT=yes -DFFT=FFTW3 -DCMAKE_PREFIX_PATH=/opt/intel/mpi/2021.8.0 -DCMAKE_PREFIX_PATH=/usr/lib/x86_64-linux-gnu && \ + make && \ + make install + +# ensure lmp executable is on path for flux user +# And anyone can interact with lammps examples +RUN mkdir -p /home/flux && \ + mv /opt/lammps/examples /home/flux/examples && \ + chown -R flux /home/flux/examples + +WORKDIR /home/flux/examples/reaxff/HNS diff --git a/lammps-intel-mpi-rocky/uptodate.yaml b/lammps-intel-mpi-rocky/uptodate.yaml new file mode 100644 index 0000000..e1dfd00 --- /dev/null +++ b/lammps-intel-mpi-rocky/uptodate.yaml @@ -0,0 +1,7 @@ +dockerbuild: + + build_args: + tag: + key: tag + versions: + - mamba