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Last pushed: 17 days ago
Short Description
Docker image to run powerfit either on CPUs or GPUs
Full Description


Role and Dockerfile for disvis and powerfit application

Roles and Dockerfiles to install the disvis or powerfit application:

The application can be chosen from a role variable.

Introduction

The repository contains ansible-roles that are published in
ansible galaxy: https://galaxy.ansible.com/indigo-dc/disvis-powerfit/

The directories docker-disvis and docker-powerfit are linked to
dockerhub with automatic build of those 2 images. These images can run
disvis or powerfit either in CPUs, or in GPUs, the NVIDIA driver version
is show below in the the ansible-role default variable
nvidia_driver_version

Requirements

The role LIP-Computing.ansible-role-nvidia should be run before in order
to install the nvidia driver and is hosted in the repository:

Check the README to install and run the role

Role Variables

The variables that can be passed to this role and a brief description
about them are as follows.

  1. Haddocking application: disvis or powerfit
    • haddock_app: Default = disvis
  2. URL with opencl headers

Install the Playbook

To install the role:

$ ansible-galaxy install indigo-dc.disvis-powerfit

Run the playbook

An example of playbook for the disvis:

---
- hosts: localhost
  roles:
    - { role: indigo-dc.disvis-powerfit haddock_app: disvis }

Or execute:

$ ansible-playbook /etc/ansible/roles/indigo-dc.disvis-powerfit/tests/disvis.yml

An example of playbook for the powerfit:

---
- hosts: localhost
  roles:
    - { role: indigo-dc.disvis-powerfit, haddock_app: powerfit }

Or execute:

$ ansible-playbook /etc/ansible/roles/indigo-dc.disvis-powerfit/tests/powerfit.yml

Run the disvis application

The example runs disvis on the CPU with 2 threads:

$ 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 in the GPU:

$ 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

Run the powerfit application

The example runs powerfit on the CPU with 2 threads:

$ cd /home
$ ./run-powerfitCPU.sh

To run in the GPU:

$ cd /home
$ ./run-powerfitGPU.sh

License

Apache v2

Author Information

Mario David: mariojmdavid@gmail.com

LIP Lisbon: http://www.lip.pt

Indigo DataCloud: https://www.indigo-datacloud.eu/

Acknowledgments

Docker Pull Command
Owner
indigodatacloudapps