Gromacs container with a Non Root User

[hovo1990]

Hello,

Update 2: A better option is also sync docker container time with host OS:
alias gmx='docker run --rm --gpus all -v "$PWD":/data -v /etc/localtime:/etc/localtime:ro -w /data -u $(id -u):$(id -g) -it gromacs/gromacs gmx'

Update 1: My previous comment in adding a user does not work, a much simpler solution is running gromacs docker using the following command:
docker run --rm --gpus all -v "$PWD":/data -w /data -u $(id -u):$(id -g) -it gromacs/gromacs gmx pdb2gmx -f test.pdb

OLD:
Thank you very much for the docker container.
Wouldn't it be better if the docker container user was not "root"?
Right now, launching commands generates files as a "root" user, which then the file permission needs to be changed.
Below code is a potential solution.

FROM  gromacs/gromacs

# Create a non-root user
ARG username=gromacs
ARG uid=1000
ARG gid=100
ENV USER $username
ENV UID $uid
ENV GID $gid
ENV HOME /home/$USER

RUN adduser --disabled-password \
--gecos "Non-root user" \
--uid $UID \
--gid $GID \
--home $HOME \
$USER

USER $USER
WORKDIR /data