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Quarterly Report Number NGI Name Partner Name Author



Date Location Title Participants Outcome (Short report & Indico URL)
20-21 Jan 2014 Rome IGI Training Workshop on Application Porting 20

The COMPCHEM Virtual Organisation and the Italian NGI User Support and Training unit ran a hands-on training workshop for computational chemistry researchers. The workshop attracted 22 researchers from 12 different University departments or research centers including a remote participant from the Spanish National Research Council in Madrid and was focused on the porting of specific use cases that the students had come in contact with in advance. The considered use cases were based on three different commonly used computational chemistry applications 


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2.1. User Support achievements

The NGI_IT user support activity in the last quarter focused on:

- The organisation of the a training workshop address to the computational chemistry community, it was organised by the compchem VO, the user support team and was hosted by the Italian NREN (GARR). The National Interuniversity Consortium of Materials Science and Technology funded three students to attend the course which attracted 22 researchers from 12 different departments including a remote participant from the Spanish National Research Council in Madrid:

It was focused on porting specific use cases that the students had researched in advance. These use cases were based on three different commonly used computational chemistry applications: VENUS, QUANTUM ESPRESSO AND CRYSTAL. The students through a final survey rated the course 3.5 out of 4.

- The collaboration with the compchem VO in creating the CMMST VRC

- The creation of high level web interfaces for already ported applications in collaboration with the developer of the Italian Grid Portal ( Applications addressed during the quarter are: FLUKA (hep), Quantum Espresso (compchem), CRYSTAL (compchem and material science)

- Following the organization of the ELIXIR-ITA activities - INFN is now a technological partner for ELIXIR-ITA, together with CINECA, GARR and CRS4 - Currently the activity is mainly centered on organizational issues.

- Interacting with the biocomputing group of the Bologna University to organise a new production, similar to the run run in the past quarters for a BLAST based application. We will probably apply to the Resource Allocation Call with this application.

- Interacting with the Institute for the Biomedical Technologies of the National Research Council (CNR-ITB), Milan Dept., in order to collect three use cases: 1) protein surface simulation 2) parameter sweep application for simulation of biochemical system 3) molecular dynamics. The first two were already run on EGI by the community and we are investigating how their computing model can be improved to obtain greater efficiency using a mixed HTC/Cloud approach.

- Trying to organise an EGI-EMSO meeting

2.2. Plans

In the next quarter NGI_IT user support team activities will focus on:

- preparing a special issue of the electronic journal of the compchem VO (VIRT&L-COMM) presenting the material of the training workshop

- Running a BLAST based production with the Biocomputing group of the Bologna University possibly applying to the EGI Resource Allocation call.

- Continue the support and improving the high level web interfaces created in QR15

- Continue the work initiated at the training workshop with the new compchem communities that attend it

- Porting the ORCA application (

- Creating a high level interface for  the GEANT4 application on the IGI Portal

- Running a production based on parallel runs of  GROMACS (molecular dynamics) with CNR-ITB

2.3. Issues and mitigation

Issue Description Mitigation Description