Roles and Dockerfiles to install the disvis or powerfit application:
The application can be chosen from a role variable.
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
No aditional requirements
The variables that can be passed to this role and a brief description about them are as follows.
- NVIDIA driver version
- nvidia_driver_version: Default = 352.93
- Haddocking application: disvis or powerfit
- haddock_app: Default = disvis
- Variables related to NVIDIA url and executable
- base_url: Default = http://us.download.nvidia.com/XFree86/Linux-x86_64
- nvidia_driver: Default = NVIDIA-Linux-x86_64-{{ nvidia_driver_version }}.run
- nvidia_url: Default = {{ base_url }}/{{ nvidia_driver_version }}/{{ nvidia_driver }}
- URL with opencl headers
- opencl_url: Default = http://www.lip.pt/~david/cl_include.tgz
None for now
To install the role:
$ ansible-galaxy install indigo-dc.disvis-powerfit
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/test-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/test-powerfit.yml
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
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
Apache v2
Mario David: [email protected] LIP and Indigo-DataCloud project