NVidia deep learning frameworks

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NVIDIA provides GPU-tuned frameworks for deep learning packed as Docker containers under NVIDIA GPU CLOUD (NGC). You can find there some scripts and models for deep learning, too.

Deep learning frameworks documentation
SDK documentation

NGC containers are released monthly (RR.MM). You can find changelog and HW/driver support matrix at Support Matrix.

Terms Of Use: Some NGC items are available only after registration at [1].

How to use NGC container in MetaCentrum

NGC images are available on Docker Hub and saved as Singularity images in CVMFS instance mounted on /cvmfs/singularity.metacentrum.cz/NGC. This directory is available from all frontends except for zuphux.cerit-sc.cz. The Singularity images stored on cvmfs are faster to use than running container directly from Docker Hub, in which case you have to rebuild first to Singularity image format.

Run Singularity image

To use local cvmfs instance, first automount the filesystem by command:

ls /cvmfs/singularity.metacentrum.cz

Currently there are NGC images of TensorFlow v1/v2 and PyTorch in more versions, which requires at least version 6.0 of compute capabilities and CUDA version 11. It means you have to use gpu_cap=cuda60 and cuda_version=11.0in your PBS job.

In general, the Singularity is run as singularity run image.SIF or singularity shell image.SIF command plus other options.

  • run will launch container; in case of frameworks there is usually available Jyputer notebook or Jupyter Lab
  • shell will launch interactive shell
  • exec will run a particular command

From CVMFS as interactive job

Start interactive job:

qsub -I -l select=1:mem=16gb:scratch_local=10gb:ngpus=1:gpu_cap=cuda60:cuda_version=11.0 -q gpu -l walltime=4:00:00

Run singularity image with shell:

singularity shell --nv /cvmfs/singularity.metacentrum.cz/NGC/PyTorch\:20.09-py3.SIF

You will get a shell inside container and it is ready to run commands, e.g.:

Singularity> python -c  'import torch; print(torch.cuda.get_device_properties(0))'
_CudaDeviceProperties(name='Tesla T4', major=7, minor=5, total_memory=15109MB, multi_processor_count=40)

From CVMFS as regular batch job

Prepare e.g. runPyTorch_job.sh script to run calculation within PyTorch image:

#PBS -N PyTorch_Job
#PBS -q gpu
#PBS -l select=1:ncpus=1:mem=16gb:scratch_local=10gb:ngpus=1:gpu_cap=cuda60
#PBS -l walltime=4:00:00
#PBS -m ae
singularity run --nv /cvmfs/singularity.metacentrum.cz/NGC/PyTorch\:20.09-py3.SIF /your/work_dir/run_script.sh

Submit the script in usual way:

qsub runPyTorch_job.sh

From dockerhub as interactive job

It is also possible to run NGC images directly from Docker Hub using interactive job.

qsub -I -l select=1:mem=16gb:scratch_local=10gb:ngpus=1:gpu_cap=cuda60:cuda_version=11.0 -q gpu -l walltime=4:00:00

Within the interactive job, first create tmp directory within scratch directory and set SINGULARITY_TMPDIR to this director. Default /tmp has limited quota.

mkdir $SCRATCHDIR/tmp

The run singularity with Docker Hub URL:

singularity shell --nv docker://nvcr.io/nvidia/pytorch:20.09-py3

Re-running image from Singularity cache

During the first run, layers of image will be downloaded into cache and the image will be built. From the second run onward, Singularity will restart the image from cache if possible.

By default the layers are cached to ~/.singularity/cache/ directory.

You can clean cache with singularity cache clean.


  • Directories /storage, /auto and home are binded inside container by default.
  • Add --nv argument to singularity for GPU computing.
  • Versions of NGC images requiring CUDA version higher than 11.0 are not supported (see https://metavo.metacentrum.cz/pbsmon2/props and search for cuda_version)
  • Customizing images is possible. See Singularity
  • In case you would add NGC image or your own image to cmvfs, write ticket to meta@cesnet.cz.

Run Docker image with podman on cerit nodes

There is a possibility to run Docker images, currently limited only to CERIT-SC machines ( frontend zuphux.cerit-sc.cz, PBS server cerit-pbs.cerit-sc.cz). To avoid the issue with root privileges we use Podman wrapper to run Docker images.

Example with TensorFlow

Prepare a script called e.g. run.sh:

#!/usr/bin/podmanwrapper docker://nvcr.io/nvidia/tensorflow:20.09-tf2-py3
#PODMAN_OPT -p 8888:8888/tcp

Run interactive job in cerit gpu queue:

qsub -I -q @cerit-pbs.cerit-sc.cz -l select=mem=4gb:ncpus=2:scratch_local=1gb:os=debian10 -l walltime=02:00:00

and run the script run.sh, e.g.

melounova@black1:~$ /storage/brno2/home/melounova/ngc_sandbox/podman_tensorflow/run.sh

After the image launches, you will be prompted to open Jupyter in your browser:

To access the notebook, open this file in a browser:
Or copy and paste one of these URLs:

NOTE Don't forget to substitute "hostname" for the real hostname of the computational node! (black1.cerit-sc.cz in this example.)

Use of NGC in detail

Get NGC API key

If you have not done so already, you need to register first at [2] to get NGC API key. After you log in, you can find this API key under the Setup menu in you personal tab.

Build Singularity image

Building the image is a resource-intensive process and must be done as interactive job with large enough scratch (at least 10 GB). Some temporary directories are by default bound to /tmp, which has a limited user quota on MetaCentrum. Therefore you should bind them to scratch directory instead.

Example of script to build image from NGC:

export NGCDIR="/storage/brno2/home/melounova/ngc_sandbox" # directory where the image will go
export SINGULARITY_DOCKER_PASSWORD=Yj..........Az # API Key you get after logging in at https://ngc.nvidia.com/
export SINGULARITY_CACHEDIR="/storage/brno2/home/melounova/.singularity" # the cache dir must exist
mkdir $SCRATCHDIR/tmp

singularity -v build $NGCDIR/TensorFlow.simg docker://nvcr.io/nvidia/tensorflow:20.03-tf2-py3 # build the image TensorFlow.simg

It is possible to create custom images derived from NGC images. See Singularity how to do it.

Prepared job scripts for JupyterLab inside NGC containers

We have prepared job scripts for JupyterLab inside container with TensorFlow and Pytorch. See scripts in /cvmfs/singularity.metacentrum.cz/NGC.

JupyterLabTensorFlow1_Job.sh # run JupyterLab with TensorFlow v.1
JupyterLabTensorFlow2_Job.sh # run JupyterLab with TensorFlow v.2

In the header of scripts, you can change PBS parameters. Run the selected script in PBS, e.g.:

qsub JupyterLabPyTorch_Job.sh

After the job starts you will get email with URL and password where JupyterLab is running.


Terms Of Use

  • Free for academic use, non-commercial use only
  • Must be cited as “This software contains source code provided by NVIDIA Corporation.”