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VT Towards a CMMST VRC

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General project information

Leader: Antonio Lagana, University of Perugia, Italy.

  • Gergely Sipos is responsible for the delivery of technical activities from the EGI side (Technical Outreach Manager,
  • Administrative support for the VT project is provided by Karolis Eigelis and Richard McLennan (User Community Support Officers,,

Mailing list:
Status: Members can join
Start date: 4th of February 2013
End date: Official: 20th of May 2014

Project Initiation document: File:VT CMMST Proposal v1.pdf (endorsed by EGI-InSPIRE NA2 leaders on the 7th of January 2013)
Final Report: CMMST-VT_Report_Final_6.0.pdf


Virtual Research Communities (VRCs) are groups of like-minded individuals organised by discipline or computational model. A VRC can establish a support relationship, formalised through a Memorandums of Understanding (MoU), with the European Grid Infrastructure collaboration (EGI). EGI VRCs typically have an established presence in their field and represent well-defined scientific research communities. Multi-national scientific communities can draw many benefits from having a VRC partnership with EGI. For example, they can benefit from the resources and support that are available within the National Grid Initiatives (the main stakeholders of, they can benefit from the workshops and forums organised by EGI, they can receive support on resolving specific technical issues with EGI services, and they become involved in the user-focussed evolution of EGI’s production infrastructure.

The Chemistry, Molecular & Materials Science and Technology (CMMST) community recognises the advantages that membership as a VRC within EGI will bring. The VRC status could help the CMMST community satisfy the requirements of its members concerning the access and use of national computing resources that are federated in EGI. The proposed EGI Virtual Team (VT) project will take the first step towards the setup of a CMMST VRC, by documenting:

  • the structure that such a VRC should have to represent the Chemistry, Molecular & Materials Science and Technology community in EGI;
  • the technologies, resources and services that already exist within EGI and could be used to satisfy the requirements of the CMMST VRC;
  • the technologies that need to be developed or brought into EGI, then integrated with the production infrastructure so the VRC members can efficiently manage and use resources from EGI.


  • To develop a plan aimed at assembling a VRC out of the existing Chemistry, Molecular & Materials Science and Technology oriented EGI VOs and from the applications, tools and other resources and services that NGIs and projects of EGI provide.
  • Identify tools, services and resources that the VRC needs to develop or bring into EGI in order to operate as a sustainable entity for the CMMST scientific community.
  • On the basis the above two, develop a proposal to establish a new CMMST VRC in EGI. Besides the technical aspects, the proposal will define the organisational and funding models for the VRC.


The expected duration of the project is 6 months. The planned outcomes of the project are:

Milestone number Outcome Means of delivery Time of delivery (after VT start)
M1 The list of technical and non-technical topics that the project should investigate (finalise list from Section 3). Each topic is allocated to an individual or to a team with a leader from the VT.

Investigation planning document

1 month
M2 Outcome of the technical and non-technical investigations are integrated into the first draft of the VRC plan. The draft is restricted to the project leader.

VRC proposal document (1st draft)

4 months
M3 An improved draft, with chapters reviewed and integrated by the VT leader. The draft is shared with VT members.

VRC proposal document (2nd draft)

4.5 months
M4 Integrated draft reviewed and commented by VT members.

VRC proposal document (3rd draft)

5.5 months
M5 Final draft – a proposal for the setup of a CMMST VRC in EGI.

VRC proposal document (public version)

6 months


The VT will investigate the following items, then will document its findings in a VRC proposal:

  1. How to exploit the capabilities of the existing EGI tools in building distributed workflows and “workflows of workflows” from various software packages, including:
    • Molecular Simulators (like GEMS the Grid Empowered Molecular Simulator).
    • Electronic structure computation (like GAUSSIAN, GAMES, CRYSTAL, etc.).
    • Quantum and classical molecular dynamics computation (like ABC, GROMACS, MCTDH, VENUS96, DL_POLY, RWAVEPR, etc.)
    • Statistical averaging to produce physical observables
    • distributed database and knowledge repositories (G-LOREP)
  2. How to exploit the capabilities of the existing EGI tools for distributing runs of CMMST applications on EGI and PRACE platforms (HTC and HPC platforms).
  3. How to attract more CMMST users into a common endeavour offering the possibility of assembling higher level of complexity applications and services.
  4. How to utilize a credit system to encourage CMMST users to cooperate in developing higher level of complexity applications.
  5. How to develop a coordinated management body for such endeavours and configure a Virtual Research Community (VRC).
  6. How to operate the EGI VRC in a sustainable way.


A presentation by Antonio Lagana at the EGI Technical Forum 2012 event (within the EGI/EUDAT/PRACE workshop) provided information on current activities within the CMMST community. The following items were covered:

  • the development of tools, to select the computing resources better suited to run the different tasks of a complex application both in EGI and PRACE platforms,
  • the evaluation of the quality of users and services (GriF),
  • the reward with credits of the work done by the community members (GCreS)
  • the complementary focus on educational aspects (Insilico Lab)
  • is a suitable ground for developing a plan for the assemblage of the intended CMMST VRC


  • Italy
    • Antonio Lagana (UNIPG)
    • Daniele Cesini (INFN)
    • Alessandro Costantini (INFN)
    • Michele Ceotto (UNIMI)
    • Carlo Manuali (UNIPG)
  • Greece
    • Stavros C. Farantos, IESL/FORTH and Chemistry UoC
    • Stamatis Stamatiadis, IESL/FORTH and Materials UoC
    • Manos Giatromanolakis, IESL/FORTH
    • Giannis Remediakis, Materials UoC
  • Hungary
    • George Lendvay (MTA TTK Research Center for Natural Sciences)
    • Anna Vikar (MTA TTK Research Center for Natural Sciences)
    • Peter Szabo (MTA TTK Research Center for Natural Sciences)
    • Tibor Nagy (MTA TTK Research Center for Natural Sciences)
    • Akos Bencsura (MTA TTK Research Center for Natural Sciences)
  • France
    • Marco Verdicchio (CNRS)
    • Stefano Evangelisti (University of Toulouse)
    • Muammar El Khatib (University of Toulouse)
  • Netherlands
    • Remco Havenith (RUG)
  • Spain
    • Fermin Huarte Larrañaga (IQTCUB)
    • Amaia Saracibar (University of the Basque Country)
    • Ernesto Garcia (University of the Basque Country)

  • Czech Republic
    • Petr Hanousek (CESNET)
  • UK
    • Peter Oliver (STFC)
  • Switzerland
    • Alan Sill (CERN)
    • Sergio Maffioletti (UZH)
  • Poland
    • Mariusz Sterzel (CYFRONET)
  • Lithuania
    • Elena Tamuliene (VU)
    • Gergely Sipos (UCST)
    • Richard McLennan (UCST)
    • Karolis Eigelis (UCST)


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