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docs/udocker/udocker-03.md

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![width:1000px](imgs/udocker-project-logos.png)
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# udocker - *be anywhere*
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# `udocker` - *be anywhere*
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## Part 3 - Hands On: intermediate stuff
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## I have a dockerfile!
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* *But udocker does not support `build` the dockerfile...*
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* *But `udocker` does not support `build` the dockerfile...*
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* Use `docker` itself in you <lap|desk>top
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* Example: <https://github.com/mariojmdavid/docker-gromacs-cuda/blob/master/gromacs-cpu/Dockerfile-cpu>
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---
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## udocker load
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## `udocker` load
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You can load a tarball with udocker that is a docker image, and that you saved previously with docker:
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You can load a tarball with `udocker` that is a docker image, and that you saved previously with docker:
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```bash
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udocker load -i gromacs.tar gromacs
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## Running gromacs with udocker
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## Running gromacs with `udocker`
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```bash
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udocker run grom gmx mdrun -h
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---
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## Environment in dockerfile is preserved in udocker container - II
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## Environment in dockerfile is preserved in `udocker` container - II
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Just check the `ENV` and `WORKDIR`:
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Now you are inside the container and seems you are `root`:
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```prompt
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```bash
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dnf -y install python3 gcc-c++ python3-pip
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pip-3 install numpy matplotlib scipy
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exit
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```
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You are satisfied so you exit the container, but... I want to preserve what I installed.
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You are satisfied so, you exit the container, but... I want to preserve what I installed.
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---
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## udocker export and import
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## `udocker` export and import
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You can export a container into a tarball, for safekeeping:
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## Mounting a directory in the container - II
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We will bind mount the directory in the `/home/user` inside the container (if this directory does not exist inside the container, then it will be created):
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We will bind mount the directory in the `/home/user` inside the container
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(if this directory does not exist inside the container, then it will be created):
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```bash
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udocker run -v=$HOME/udocker-tutorial/gromacs:/home/user -w=/home/user grom /bin/bash
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## Mounting a directory in the container - IV
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Inside the container - make a directory for your output, and run your favorite molecular dynamics simulation (if you want wait a few minutes to finish, will not take long):
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Inside the container - make a directory for your output, and run your favourite molecular dynamics
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simulation software, (if you want wait a few minutes to finish, will not take long):
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```bash
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mkdir output

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