Docker#

glotzerlab-software is available on the Docker Hub for use on docker based systems (for example: cloud platforms).

You can start an interactive session of the glotzerlab/software image with the following command:

$ docker run --rm -it glotzerlab/software
Python 3.6.9 (default, Oct  8 2020, 12:12:24)
[GCC 8.4.0] on linux
Type "help", "copyright", "credits" or "license" for more information.
>>> import hoomd
>>> import freud
>>> import signac

You can utilize NVIDIA GPUs on local and cloud systems with the NVIDIA container runtime. See the NVIDIA GPU CLOUD documentation for more information:

$ docker run --gpus=device=all --rm -it glotzerlab/software
glotzerlab-software@b0cbab541230:/$ nvidia-smi
+-----------------------------------------------------------------------------+
| NVIDIA-SMI 450.57       Driver Version: 450.57       CUDA Version: 11.0     |
|-------------------------------+----------------------+----------------------+
| GPU  Name        Persistence-M| Bus-Id        Disp.A | Volatile Uncorr. ECC |
| Fan  Temp  Perf  Pwr:Usage/Cap|         Memory-Usage | GPU-Util  Compute M. |
|                               |                      |               MIG M. |
|===============================+======================+======================|
|   0  Quadro RTX 5000     On   | 00000000:02:00.0 Off |                  Off |
| 33%   29C    P8    16W / 230W |      1MiB / 16124MiB |      0%      Default |
|                               |                      |                  N/A |
+-------------------------------+----------------------+----------------------+

Tutorials on accessing files, executing parallel jobs, and extending docker images are beyond the scope of this documentation.