Cloud Brokerenabled WSPGRADE handson Zoltn Farkas MTA SZTAKI

Cloud. Broker-enabled WSPGRADE hands-on Zoltán Farkas MTA SZTAKI LPDS zoltan. farkas@sztaki. mta. hu SCI-BS is supported by the FP 7 Capacities Programme under contract nr RI-283481

Outline • • • Infrastructure setup Log in to the portal Set your Cloud. Broker Platform credentials Create a simple Auto. Dock workflow Create a parameter sweep Auto. Dock workflow

Infrastructure

DCI Bridge setup

Log in • http: //192. 168. 143. 151: 8080/ • Username: as on the paper • Password: as on the paper

Set CBP credentials • Go to: Security → Cloud. Broker • Set Username and Password you created during the previous part • Click Save authentication data

Simple Auto. Dock Graph • One job • 10 input ports • 1 output port

Simple Auto. Dock job configuration • Set as seen here:

Simple Auto. Dock files • Inputs (get tar. gz with all these from http: //goo. gl/hmlk 2): – 1 x 9 d_ph. C. map – 1 x 9 d_ph. d. map – 1 x 9 d_ph. e. map – 1 x 9 d_ph. maps. fld – 1 x 9 d_ph. maps. xyz – 1 x 9 d_ph. OA. map – 1 x 9 d_ph. pdbqt – 1 x 9 d_ph. SA. map

Run the simple Auto. Dock workflow • Submit • Observe • Get results

Parameter Study Auto. Dock workflow • Original job prefixed with a simple generator • The generator simply copies its input multiple (5) times • Connect the generator's output to the Auto. Dock job's docking. dpf port

Gener job script • Save the following shell script as gener. sh: #!/bin/bash for i in `seq 0 4`; do cp input output_$i done

Gener job configuration

Gener job inputs/output • Input: – Internal filename: input – Upload docking. dpf • Output: – Internal filename: output – Set Generator to Yes

Auto. Dock job configuration • As earlier • Make sure: – The port that comes from the generator job has the docking. dpf as the internal filename – This port is the only one you cannot upload a file to (as it is a channel port)