Role Detail

indigo-dc.disvis-powerfit

disvis and powerfit applications
Downloads
141
Type Ansible
Minimum Ansible Version 2.0
Installation $ ansible-galaxy install indigo-dc.disvis-powerfit
Tags
disvis
powerfit
Last Commit
Last Imported
Version History
Version Release Date
v3.0.0
v2.0.0
v1.0.0
OS Platforms
Platform Version
Ubuntu trusty
Ubuntu xenial
Last 10 Imports
Completed Status
SUCCESS
SUCCESS
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License Build Status

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

None