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1. MEETINGS AND DISSEMINATION
1.1. CONFERENCES/WORKSHOPS ORGANISED
|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 course attracted 22
researchers from 12 different departments including a remote participant from
the Spanish National Research Council in Madrid. It was focused
|Publication title||Journal / Proceedings title||Journal references
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2. ACTIVITY REPORT
2.1. User Support achievements
The NGI_IT user support activity in the las quarter focused on:
- The organisation of the a training workshop address to the computational chemestry 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.he course 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 collaboration with the compchem VO in creating the CMMST VO
- The creation of high level web interfaces for already ported applciations in collaboration with the developer of the Italian Grid Portal (http://portal.italiangrid.it). 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, togheter with CINECA, GARR and CRS4 - Currently the activity is maninly centered on organizational issues.
- Interacting witht 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 Apllication. We will probably apply to the Resource Allocation Call with this application.
- Interacting with the Institute for the Biomedical Technologies of the National Reasearch 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 firts 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
In the next quarter NGI_IT user support team activities will focus on:
- preparing a special issue of teh 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 communitiies that attend it
- Porting the ORCA application (http://cec.mpg.de/forum/)
- Creating a high level interface on 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|