test adding lammps as a metric (#6)

* test adding lammps as a metric

Signed-off-by: vsoch <[email protected]>

.github/workflows/docker-builds.yaml

@@ -14,7 +14,8 @@ jobs:
       matrix:
         test: [["sysstat", "ghcr.io/converged-computing/metric-sysstat:latest"],
                ["osu-benchmark", "ghcr.io/converged-computing/metric-osu-benchmark:latest"],
-               ["fio", "ghcr.io/converged-computing/metric-fio:latest"]]
+               ["fio", "ghcr.io/converged-computing/metric-fio:latest"],
+               ["lammps", "ghcr.io/converged-computing/metric-lammps:latest"]] 
 
     steps:
     - name: Clone the code

lammps/Dockerfile

@@ -0,0 +1,33 @@
+ARG tag=latest
+FROM ubuntu:${tag}
+ENV DEBIAN_FRONTEND=noninteractive
+
+RUN apt-get update && \
+    apt-get install -y fftw3-dev fftw3 pdsh libfabric-dev libfabric1 \
+        openssh-client openssh-server \
+        dnsutils telnet strace cmake git g++ \
+        mpich
+
+# install laamps
+WORKDIR /opt/
+RUN 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=/usr/lib/mpich -DCMAKE_PREFIX_PATH=/usr/lib/x86_64-linux-gnu && \
+    make && \
+    make install
+
+# Hack for ssh for now...
+RUN echo "        LogLevel ERROR" >> /etc/ssh/ssh_config && \
+    echo "        StrictHostKeyChecking no" >> /etc/ssh/ssh_config && \
+    echo "        UserKnownHostsFile=/dev/null" >> /etc/ssh/ssh_config && \
+    cd /root && \
+    mkdir -p /run/sshd && \
+    ssh-keygen -t rsa -N "" -f /root/.ssh/id_rsa && chmod og+rX . && \
+    cd .ssh && cat id_rsa.pub > authorized_keys && chmod 644 authorized_keys
+
+EXPOSE 22
+WORKDIR /opt/lammps/examples/reaxff/HNS
+