indigo-dc.disvis-powerfit

Panoramica Versioni Approfondimenti

Role and Dockerfile for disvis and powerfit Application

This document explains how to set up and use the disvis and powerfit applications using Ansible roles and Docker.

Overview

This project provides Ansible roles and Dockerfiles to install either the disvis or powerfit applications.

You can choose which application to install using a variable in the role.

Introduction

The repository contains Ansible roles published on Ansible Galaxy:

disvis-powerfit on Ansible Galaxy

The directories docker-disvis and docker-powerfit are linked to Docker Hub for automatic image builds. These images support running disvis and powerfit on both CPUs and GPUs. The default NVIDIA driver version can be found in the Ansible role variable *nvidia_driver_version*.

Requirements

Before using this role, run the LIP-Computing.ansible-role-nvidia role to install the NVIDIA driver. You can find it here:

NVIDIA Ansible Role

Check the README for installation instructions.

Role Variables

You can customize the following variables:

Application to use (disvis or powerfit)
- haddock_app: Default = disvis
URL for OpenCL headers
- opencl_url: Default = http://www.lip.pt/~david/cl_include.tgz

Install the Playbook

To install the role, run:

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

Run the Playbook

Example Playbook for disvis:

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

To execute it, run:

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

Example Playbook for powerfit:

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

To execute it, run:

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

Run the disvis Application

To run disvis on the CPU with 2 threads, use:

$ 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 it on the GPU, use:

$ 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