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{{Template: | {{Template:EGI-Inspire menubar}} | ||
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<!-- VERY IMPORTANT | <!-- VERY IMPORTANT | ||
This report covers support activities to existing user communities, and belongs to EGI-InSPIRE SA1 (Task SA1.7 - Support Teams). The outreach to new communities activities that NGIs perform under NA2 are gathered through the Virtual Teams. However, there may be outreach activities that do outside of VTs. You can report about these in your 2.2.3 paragraph as well. | This report covers support activities to existing user communities, and belongs to EGI-InSPIRE SA1 (Task SA1.7 - Support Teams). The outreach to new communities activities that NGIs perform under NA2 are gathered through the Virtual Teams. However, there may be outreach activities that do outside of VTs. You can report about these in your 2.2.3 paragraph as well. | ||
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<![endif]--><span lang="EN-US">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 </span> | |||
|} | |} | ||
Line 402: | Line 731: | ||
<!--''Note: just report activities relevant to this Quarter.''--> | <!--''Note: just report activities relevant to this Quarter.''--> | ||
===2.1. User Support achievements=== | === 2.1. User Support achievements === | ||
===2.2. Plans=== | |||
The NGI_IT user support activity in the last quarter focused on: | |||
<br> | |||
- <span lang="EN-US">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 </span><span lang="EN-US">[https://agenda.italiangrid.it/conferenceProgram.py?confId=867 <span>https://agenda.italiangrid.it/conferenceProgram.py?confId=867</span>]</span> | |||
<span lang="EN-US">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;</span> | |||
<br> | |||
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{mso-style-name:"Tabella normale"; | |||
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mso-style-parent:""; | |||
mso-padding-alt:0cm 5.4pt 0cm 5.4pt; | |||
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mso-para-margin-right:0cm; | |||
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<![endif]--><span lang="EN-US">The | |||
collaboration with the COMPCHEM VO in creating the CMMST VRC and | |||
elaborating the related documen</span> | |||
<span lang="EN-US" /> | |||
- <span lang="EN-US">The creation | |||
of high level web interfaces for already ported applications in collaboration | |||
with the developers of the Italian Grid Portal (</span><span lang="EN-US">[http://portal.italiangrid.it <span>http://portal.italiangrid.it</span>]</span><span lang="EN-US">). | |||
Applications addressed during the quarter are: FLUKA (HEP), Quantum Espresso (COMPCHEM), | |||
CRYSTAL (COMPCHEM and material science community);</span> | |||
<br> | |||
- <span lang="EN-US">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;</span><br> | |||
<br> | |||
- <span lang="EN-US">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; </span> | |||
<span lang="EN-US" /> | |||
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<w:SaveIfXMLInvalid>false</w:SaveIfXMLInvalid> | |||
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<w:LidThemeOther>IT</w:LidThemeOther> | |||
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<![endif]--><span lang="EN-US">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 comm</span><span lang="EN-US">unity and we are investigating how their | |||
computing model can be improved to obtain greater efficiency using a mixed | |||
HTC/Cloud approach; </span> | |||
<span lang="EN-US" /> | |||
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<![endif]--><span lang="EN-US">An | |||
attempt to organise an EGI-EMSO meeting. </span> | |||
=== 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;<br> - Running a BLAST based production with the Biocomputing group of the Bologna University possibly applying to the EGI Resource Allocation call; <br> - Continue the support and improving the high level web interfaces created in QR15; <br> - Continue the work initiated during the training workshop with the new affiliated of the compchem community that attend it; <br> - Porting the ORCA application (http://cec.mpg.de/forum/); <br> - Creating a high level interface for the GEANT4 application on the IGI Portal;<br> - Running a production based on parallel runs of GROMACS (molecular dynamics) with CNR-ITB. | |||
===2.3. Issues and mitigation=== | ===2.3. Issues and mitigation=== |
Latest revision as of 11:56, 23 January 2015
EGI Inspire Main page |
Inspire reports menu: | Home • | SA1 weekly Reports • | SA1 Task QR Reports • | NGI QR Reports • | NGI QR User support Reports |
Quarterly Report Number | NGI Name | Partner Name | Author |
---|---|---|---|
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 |
https://agenda.italiangrid.it/conferenceProgram.py?confId=867
|
1.3. PUBLICATIONS
Publication title | Journal / Proceedings title | Journal references Volume number Issue Pages from - to |
Authors 1. 2. 3. Et al? |
---|
2. ACTIVITY REPORT
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 https://agenda.italiangrid.it/conferenceProgram.py?confId=867
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 (http://portal.italiangrid.it). 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 (http://cec.mpg.de/forum/);
- 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 |
---|