Difference between revisions of "EGI-InSPIRE:Italy-US-QR15"

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<br>  
 
<br>  
  
- 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). <!--[if gte mso 9]><xml>
+
- <span lang="EN-US" style="font-size:12.0pt;font-family:&quot;Times New Roman","serif";
 +
mso-fareast-font-family:"Times New Roman";mso-fareast-language:IT">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 style="font-size:12.0pt;font-family:&quot;Times New Roman","serif";mso-fareast-font-family:
 +
"Times New Roman";color:blue;mso-fareast-language:IT">https://agenda.italiangrid.it/conferenceProgram.py?confId=867</span>]</span><span lang="EN-US" /><span lang="EN-US" />
 +
 
 +
<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>
 +
 
 +
<span lang="EN-US" />
 +
 
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<![endif]--><span lang="EN-US">he National Interuniversity Consortium of Materials
+
<![endif]--><span lang="EN-US" style="font-size:12.0pt;line-height:
Science and Technology funded three students to attend the course which</span><span lang="EN-US"> attracted 22
+
115%;font-family:&quot;Times New Roman","serif";mso-fareast-font-family:"Times New Roman";
researchers from 12 different departments including a remote participant from
+
mso-ansi-language:EN-US;mso-fareast-language:IT;mso-bidi-language:AR-SA">The
the Spanish National Research Council in Madrid:</span>  
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collaboration with the COMPCHEM VO&nbsp;in creating the CMMST VRC and
 +
elaborating the related documen</span>
  
[https://agenda.italiangrid.it/conferenceProgram.py?confId=867 https://agenda.italiangrid.it/conferenceProgram.py?confId=867]
+
- <span lang="EN-US" style="font-size:12.0pt;font-family:&quot;Times New Roman","serif";
 +
mso-fareast-font-family:"Times New Roman";mso-fareast-language:IT">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 style="font-size:12.0pt;font-family:
 +
&quot;Times New Roman","serif";mso-fareast-font-family:"Times New Roman";color:blue;
 +
mso-fareast-language:IT">http://portal.italiangrid.it</span>]</span><span lang="EN-US" style="font-size:12.0pt;font-family:&quot;Times New Roman","serif";
 +
mso-fareast-font-family:"Times New Roman";mso-fareast-language:IT">).
 +
Applications addressed during the quarter are: FLUKA (HEP), Quantum Espresso (COMPCHEM),
 +
CRYSTAL (COMPCHEM and material science community);</span>
  
<span lang="EN-US">It was focused</span> <span lang="EN-US">on porting specific use cases that the students had
+
<span lang="EN-US" style="font-size:12.0pt;font-family:&quot;Times New Roman","serif";
researched in advance. These use cases were based on three different commonly
+
mso-fareast-font-family:"Times New Roman";mso-fareast-language:IT" />
used computational chemistry applications:&nbsp;VENUS, QUANTUM&nbsp;ESPRESSO&nbsp;AND&nbsp;CRYSTAL. The students through a final survey rated the course 3.5 out of 4. </span>  
 
  
- The collaboration with the compchem VO&nbsp;in creating the CMMST VRC
+
- <span lang="EN-US" style="font-size:12.0pt;line-height:
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115%;font-family:&quot;Times New Roman","serif";mso-fareast-font-family:"Times New Roman";
 +
mso-ansi-language:EN-US;mso-fareast-language:IT;mso-bidi-language:AR-SA">The
 +
support to INFN that, as a result of the ELIXIR-ITA activities, is now, together
 +
with CINECA, GARR&nbsp;and CRS4, a technological partner for ELIXIR-ITA. Current
 +
activities are mainly centered on organizational issues;</span><br>
  
- The creation of high level web interfaces for already ported applications 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)<br>  
+
<span lang="EN-US" style="font-size:12.0pt;line-height:
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115%;font-family:&quot;Times New Roman","serif";mso-fareast-font-family:"Times New Roman";
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mso-ansi-language:EN-US;mso-fareast-language:IT;mso-bidi-language:AR-SA" />
  
- Following the organization of the ELIXIR-ITA activities - INFN is now a technological partner for ELIXIR-ITA, together with CINECA, GARR&nbsp;and CRS4 - Currently the activity is mainly centered on organizational issues.<br>  
+
- <span lang="EN-US" style="font-size:12.0pt;font-family:&quot;Times New Roman","serif";
 +
mso-fareast-font-family:"Times New Roman";mso-fareast-language:IT">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>
  
- 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.
+
<span lang="EN-US" style="font-size:12.0pt;font-family:&quot;Times New Roman","serif";
 +
mso-fareast-font-family:"Times New Roman";mso-fareast-language:IT" />
  
- 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.
+
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mso-ansi-language:EN-US;mso-fareast-language:IT;mso-bidi-language:AR-SA">The
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collaboration with the Institute for the Biomedical Technologies of the
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National Research Council (CNR-ITB), Milan Dept., in order to collect three use
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cases: 1) protein surface simulation 2) parameter sweep application for
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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
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HTC/Cloud approach; </span>
  
- Trying to organise an EGI-EMSO meeting
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=== 2.2. Plans  ===
 
=== 2.2. Plans  ===

Revision as of 22:55, 2 February 2014

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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


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 

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 at the training workshop with the new compchem communities 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