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Dockerfile
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Dockerfile
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# Start from latest ubuntu
FROM ubuntu:17.04
ARG DEBIAN_FRONTEND=noninteractive
# this is home for root user
WORKDIR /root
# import plumed code.
# assumes a file plumed2.tgz is present in the Dockerfile directory
COPY plumed2.tgz /root/
# install libraries and plumed
RUN buildDeps="git" \
&& runtimeDeps="gawk libopenblas-base libgomp1 make openssh-client openmpi-bin vim zlib1g git g++ libopenblas-dev libopenmpi-dev xxd zlib1g-dev" \
&& apt-get -yq update \
&& apt-get -yq upgrade \
&& apt -yq install $buildDeps $runtimeDeps --no-install-recommends \
&& tar xzf plumed2.tgz \
&& cd plumed2 \
&& ./configure --enable-modules=all CXXFLAGS=-O3 \
&& make -j 4 \
&& make install \
&& cd ../ \
&& rm -fr plumed2 \
&& rm -f plumed2.tgz \
&& apt-get purge -y --auto-remove $buildDeps \
&& apt -yq install $runtimeDeps --no-install-recommends \
&& rm -rf /var/lib/apt/lists/*
# switch to plumed user
RUN useradd -ms /bin/bash plumed
USER plumed
WORKDIR /home/plumed
# by default enter bash
CMD /bin/bash