indigodatacloudapps/disvis-oneclient repository overview

⁠docker-disvis

Dockerfile to run disvis on CPUs or GPUs

It depends/installs as well the oneclient in order to use oneprovider

⁠Introduction

The image is built from the ansible-role of the following github repository:

• https://github.com/indigo-dc/ansible-role-disvis-powerfit⁠

⁠Dependencies: Base image

The base image is now one that has the nvidia driver.

• https://hub.docker.com/r/lipcomputing/nvidia-ubuntu16.04/⁠

The NVIDIA driver version of the image has to match the one on the physical machine. The ansible-role repository shows the version with which the current image is built. The details maybe found in:

• https://github.com/LIP-Computing/ansible-role-nvidia⁠

The ansible-role has a variable which is the NVDIDIA driver, as such if you have a different version you will have to can run the ansible-role specifying the correct version.

The NVIDIA driver version is tagged in the docker image as follows

• TAG = nvdrv_352.93 : nvidia driver version 352.93
• TAG = nvdrv_352.99 : nvidia driver version 352.99

⁠Build docker image

The image can be built with

docker build -t disvis-oneclient .

Or you can pull it from the dockerhub:

docker pull indigodatacloudapps/disvis-oneclient

⁠Run docker-disvis

The docker containes the opencl application hosted in:

• https://github.com/haddocking/disvis⁠

Read section "Options" for examples to run the application. The example below uses the files

• O14250.pdb
• Q9UT97.pdb
• restraints.dat

To run the disvis in CPUs, you can instantiate the container:

$ docker run -it indigodatacloudapps/disvis-oneclient /bin/bash
# cd /home
# mkdir out
# export LD_LIBRARY_PATH=/usr/lib/x86_64-linux-gnu:/usr/local/lib64
# export EX_DIR=/usr/local/disvis/test-cases/PRE5-PUP2-complex
# disvis ${EX_DIR}/O14250.pdb ${EX_DIR}/Q9UT97.pdb ${EX_DIR}/restraints.dat -p 2 -a 20.0 -vs 2 -d /home/out

To run the disvis in GPU, you can instantiate the container and import the NVIDIA devices:

$ docker run \
    --device=/dev/nvidia0:/dev/nvidia0 \
    --device=/dev/nvidiactl:/dev/nvidiactl \
    --device=/dev/nvidia-uvm:/dev/nvidia-uvm \
    -it \
    indigodatacloudapps/disvis-oneclient /bin/bash
# cd /home
# mkdir out
# export LD_LIBRARY_PATH=/usr/lib/x86_64-linux-gnu:/usr/local/lib64
# export EX_DIR=/usr/local/disvis/test-cases/PRE5-PUP2-complex
# disvis ${EX_DIR}/O14250.pdb ${EX_DIR}/Q9UT97.pdb ${EX_DIR}/restraints.dat -g -a 20.0 -vs 2 -d /home/out

⁠License

Apache v2

⁠Author Information

Mario David: [email protected]⁠ LIP and Indigo-DataCloud project

⁠Acknowledgments

• https://github.com/haddocking/disvis.git⁠