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

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[[Category:NGI US QR Reports]]
 
 
<!-- 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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<br>  
 
<br>  
  
- <span lang="EN-US" style="font-size:12.0pt;font-family:&quot;Times New Roman","serif";
+
- <span lang="EN-US">A training
mso-fareast-font-family:"Times New Roman";mso-fareast-language:IT">A training
 
 
workshop addressed to the computational chemistry community was jointly organised
 
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
 
by the COMPCHEM VO and the user support team. The workshop was held at the
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Universities and research institutions including a remote participant from the
 
Universities and research institutions including a remote participant from the
 
Spanish National Research Council in Madrid. The programme of the workshop and
 
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:
+
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>  
"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  
 
<span lang="EN-US">The focus of the workshop was on the porting of specific use cases  
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chemistry applications: VENUS, QUANTUM ESPRESSO and CRYSTAL. The  
 
chemistry applications: VENUS, QUANTUM ESPRESSO and CRYSTAL. The  
 
training workshop was highly appreciated by the participants which  
 
training workshop was highly appreciated by the participants which  
highly rated it (3.5 points out of 4) in a highly participated (70% ?)  
+
highly rated it (3.5 points out of 4) in a highly participated (70%&nbsp;?)  
final survey;</span>
+
final survey;</span>  
  
<span lang="EN-US" />
+
<br>
  
 
- <!--[if gte mso 9]><xml>
 
- <!--[if gte mso 9]><xml>
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mso-hansi-theme-font:minor-latin;}
 
mso-hansi-theme-font:minor-latin;}
 
</style>
 
</style>
<![endif]--><span lang="EN-US" style="font-size:12.0pt;line-height:
+
<![endif]--><span lang="EN-US">The
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
 
 
collaboration with the COMPCHEM VO&nbsp;in creating the CMMST VRC and
 
collaboration with the COMPCHEM VO&nbsp;in creating the CMMST VRC and
elaborating the related documen</span>
+
elaborating the related documen</span>  
  
- <span lang="EN-US" style="font-size:12.0pt;font-family:&quot;Times New Roman","serif";
+
<span lang="EN-US" />
mso-fareast-font-family:"Times New Roman";mso-fareast-language:IT">The creation
+
 
 +
- <span lang="EN-US">The creation
 
of high level web interfaces for already ported applications in collaboration
 
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:
+
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">).
&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),
 
Applications addressed during the quarter are: FLUKA (HEP), Quantum Espresso (COMPCHEM),
 
CRYSTAL (COMPCHEM and material science community);</span>  
 
CRYSTAL (COMPCHEM and material science community);</span>  
  
<span lang="EN-US" style="font-size:12.0pt;font-family:&quot;Times New Roman","serif";
+
<br>
mso-fareast-font-family:"Times New Roman";mso-fareast-language:IT" />
 
  
- <span lang="EN-US" style="font-size:12.0pt;line-height:
+
- <span lang="EN-US">The
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
 
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
 
with CINECA, GARR&nbsp;and CRS4, a technological partner for ELIXIR-ITA. Current
 
activities are mainly centered on organizational issues;</span><br>  
 
activities are mainly centered on organizational issues;</span><br>  
  
<span lang="EN-US" style="font-size:12.0pt;line-height:
+
<br>
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" />
 
  
- <span lang="EN-US" style="font-size:12.0pt;font-family:&quot;Times New Roman","serif";
+
- <span lang="EN-US">The interaction
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
 
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.
 
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>
+
We shall probably apply to the Resource Allocation Call with this application; </span>  
  
<span lang="EN-US" style="font-size:12.0pt;font-family:&quot;Times New Roman","serif";
+
<span lang="EN-US" />
mso-fareast-font-family:"Times New Roman";mso-fareast-language:IT" />
 
  
 
- <!--[if gte mso 9]><xml>
 
- <!--[if gte mso 9]><xml>
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mso-hansi-theme-font:minor-latin;}
 
mso-hansi-theme-font:minor-latin;}
 
</style>
 
</style>
<![endif]--><span lang="EN-US" style="font-size:12.0pt;line-height:
+
<![endif]--><span lang="EN-US">The
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
 
 
collaboration with the Institute for the Biomedical Technologies of the
 
collaboration with the Institute for the Biomedical Technologies of the
 
National Research Council (CNR-ITB), Milan Dept., in order to collect three use
 
National Research Council (CNR-ITB), Milan Dept., in order to collect three use
 
cases: 1) protein surface simulation 2) parameter sweep application for
 
cases: 1) protein surface simulation 2) parameter sweep application for
 
simulation of biochemical system 3) molecular dynamics. The first two were
 
simulation of biochemical system 3) molecular dynamics. The first two were
already run on EGI by the community and we are investigating how their
+
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
 
computing model can be improved to obtain greater efficiency using a mixed
 
HTC/Cloud approach; </span>  
 
HTC/Cloud approach; </span>  
 +
 +
<span lang="EN-US" />
  
 
- <!--[if gte mso 9]><xml>
 
- <!--[if gte mso 9]><xml>
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mso-hansi-theme-font:minor-latin;}
 
mso-hansi-theme-font:minor-latin;}
 
</style>
 
</style>
<![endif]--><span lang="EN-US" style="font-size:12.0pt;line-height:
+
<![endif]--><span lang="EN-US">An
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">An
 
 
attempt to organise an EGI-EMSO meeting. </span>
 
attempt to organise an EGI-EMSO meeting. </span>
  
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In the next quarter NGI_IT&nbsp;user support team activities will focus on:  
 
In the next quarter NGI_IT&nbsp;user support team activities will focus on:  
  
- preparing a special issue of the electronic journal of the compchem VO (VIRT&amp;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.
 
 
- 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&nbsp; the GEANT4 application on the IGI&nbsp;Portal
 
  
- Running a production based on parallel runs of&nbsp; GROMACS (molecular dynamics) with CNR-ITB
+
- Preparing a special issue of the electronic journal of the compchem VO (VIRT&amp;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&nbsp; 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


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 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