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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:

- A training workshop addressed to the computational chemistry community was jointly organised by the COMPCHEM VO and the user support team. The workshop was held at the Italian NREN (GARR) in Rome and supported by the National Interuniversity Consortium of Materials Science and Technology that funded the attendance of three participants. The event attracted 22 young researchers coming from 12 different Universities and research institutions including a remote participant from the Spanish National Research Council in Madrid. The programme of the workshop and other details are given in

The focus of the workshop was on the porting of specific use cases already known, at least partially, to the participants. The considered use cases were based on three different commonly used computational chemistry applications: VENUS, QUANTUM ESPRESSO and CRYSTAL. The training workshop was highly appreciated by the participants which highly rated it (3.5 points out of 4) in a highly participated (70% ?) final survey;

- The collaboration with the COMPCHEM VO in creating the CMMST VRC and elaborating the related documen

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

- The support to INFN that, as a result of the ELIXIR-ITA activities, is now, together with CINECA, GARR and CRS4, a technological partner for ELIXIR-ITA. Current activities are mainly centered on organizational issues;

- The interaction with the biocomputing group of the Bologna University to the end of organising a new production, similar to the run in the past quarters for a BLAST based application. We shall probably apply to the Resource Allocation Call with this application;

- The collaboration 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;

- An attempt 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 during the training workshop with the new affiliated of the compchem community 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