Experiences in deploying a useable Grid-enabled service for the National Crystallography Service

1

• Experiences in deploying a useable Grid-enabled
  service for the National Crystallography Service

Simon J. Coles EPSRC National Crystallography
Service School of Chemistry University of
Southampton
2
Requirements

• Remote user interaction with experiment
• Faster access to experimental data
• Robust security infrastructure
• Compatibility with NCS operational procedures
• Operational service (not demo!)
• Simple installation of client software

3
The ECSES Demonstrator

• e-Science pilot project
• Proof of concept system
• Numerous hacks! But
• Informed design for real service developed under
  CombeChem testbed project
• J. Appl. Cryst., (2005), 38, 819-826

4
Lessons from ECSES

• User authentication and security single sign-on
  using Globus Security Infrastructure
• Use of Grid, as opposed to Web, Services GS not
  flexible enough to interface to instrument
• Scheduling an experiment timing between both
  parties
• Remote instrument control degree of user control
  and interaction
• Communication between parties video
  conferencing, audio multicasting instant
  messaging
• Third party software licensing and provision

5
Principal Components

1. Application for an allocation
2. Secure access to NCS Grid resources
3. Sample submission
4. Monitoring sample and queue status
5. Data collection
6. Raw data download

6
NCS Grid Service (I)
7
NCS Grid Service (II)
8
Usability Grid vs Web Services
HTTPS
9
Usability Security

• WS approach and complexity of NCS operations
  necessitates design of a security infrastructure
• Risk assessment Campus network, NCS computing,
  scientific instrument, data
• Level of access User data, experiment control,
  management, administration
• Public Key Infrastructure NCS certification
  practice, X.509 certificate issued by CA RA
• Process-Based Access Security Each NCS process
  validates user access according to defined
  requirements
• Sign-up process too complex for most NCS clients

10
Security
Signed certificate imported into browser
Applicant identity independently verified by NCS
Panel award access to NCS
NCS RA signs key pair
NCS RA exports signed certificate
Passcode signed PFX
CSR
NCS RA public key
11
Usability Scheduling

• Timing sessions instrument, video audio
• Sample scheduling embedded into Status Service
• Timing still difficult due to variable length of
  experiments
• Video audio problems Session management (both
  client and provider), client software necessary,
  insufficient or irregular bandwidth

12
Usability Experiment Steering

• Provider aspect
• Complete access to NCS systems and experiments
  undesirable
• Loose coupling of system to physical instrument
  necessitates both software and hardware systems
  to protect instrument
• Client aspect
• Many NCS users are chemists using a service with
  no knowledge or interest in the technique
• Allocation on NCS relatively easy to acquire
  (relative to other central facilities)
• NCS is a data provision service, rather than the
  client performing the experiment. Users prefer to
  delegate responsibility to expert staff at NCS

13
Client Usability

• Lightweight interface access through standard
  web browser
• Simple electronic application and submission
• Simple installation of certificate to meet
  security requirements
• Ability to easily view sample states
• Immediate availability of data on completion of
  experiment
• Difficulty in coinciding timing between provider
  and client
• Preference to delegate experiment work to service

14
Service Provider Usability

• Significant move towards paperless
  administration
• Efficient (often automatic) management of user,
  sample and experiment metadata/data
• Less client queries
• Simple reporting back to users through automated
  email
• User may access data themselves
• Rapid reporting of usage statistics
• Issuing certificates
• Install instrument safety hardware (and upgrade
  software safety) before full faith in remote
  control

15
Current Situation

• Selected users at beta testing stage provided
  feedback which was included into release software
• System been in use at NCS for 6 months (without
  full client access)
• Certificates to be issued to all clients March
  2006
• Electronic application and submission to be fully
  phased in (mandatory?) during 2006
• Minor developments continually in progress
• Feasibility study into transferability of
  software to other chemistry services
• Collaboration with larger central facilities on
  remote instrument control / steering