EGI-InSPIRE:Serbia-US-QR15

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Contents



Quarterly Report Number NGI Name Partner Name Author
QR15 NGI_AEGIS Institute of Physics Belgrade Vladimir Slavnic


1. MEETINGS AND DISSEMINATION

1.1. CONFERENCES/WORKSHOPS ORGANISED

Date Location Title Participants Outcome (Short report & Indico URL)


1.3. PUBLICATIONS

Publication title Journal / Proceedings title Journal references
Volume number
Issue

Pages from - to
Authors
1.
2.
3.
Et al?
Atomic and Electronic Structure of Grain Boundaries in Crystalline Organic Semiconductors Phys. Scr. T 157 (2013) 014061; DOI: 10.1088/0031-8949/2013/T157/014061 1. M. Mladenovic
2. N. Vukmirovic
3. I. E. Stankovic
Phonon and Magnetic Dimer Excitations in Fe-based S=2 Spin-ladder Compound BaFe2Se2O Phys. Rev. B 89 (2014) 014301; DOI: 10.1103/PhysRevB.89.014301 1. Z. V. Popovic
2. M. Scepanovic
3. N. Lazarevic
Et al
Self-assembly of Magnetic Balls: From Chains to Tubes Phys. Rev. E 89 (2014) 011202(R); DOI: 10.1103/PhysRevE.89.011202 1. R. Messina
2. L. Abou Khalil
3. I. E. Stankovic
The molecular properties of nitrobenzanthrone isomers and their mutagenic activities Chemosphere In press (2013); DOI 10.1016/j.chemosphere.2013.11.057 1. Bojana D. Ostojić
2. Branislav Stanković
3. Dragana S. Đorđević

2. ACTIVITY REPORT

2.1. User Support achievements

In QR15, successful support to various user communities continued.

In addition to day-to-day user support activities, in cooperation with the Grid users coming from Serbian chemistry community MOPAC software package was updated on AEGIS01-IPB-SCL site to its latest version. MOPAC (Molecular Orbital PACkage) (http://openmopac.net/) is a semiempirical quantum chemistry program based on Dewar and Thiel's NDDO approximation. This package was updated to MOPAC2012 version that enables users to use additional methods (PM7 and PM7-TS) compared to previous MOPAC2009 version.

As an outcome of colaboration with the emerging agricultural community number of application was ported to Grid and registered at EGI AppDB:

Regular maintenance of NGI_AEGIS Helpdesk (https://helpdesk.aegis.rs/) and AEGIS web site (http://www.aegis.rs/) was performed in this quarter. New IP address was assigned to NGI_AEGIS Helpdesk due to the migration of servers at Karlsruhe Institute of Technology (KIT) that are hosting this service to the new network and DNS hosted at IPB was updated accordingly. We continued to participate in testing of GGUS and NGI_AEGIS Helpdesk interface (after each new release of GGUS portal) and GGUS team was informed about issues in synchronization between GGUS and NGI-AEGIS Helpdesk xGUS instance (https://helpdesk.aegis.rs/?mode=ticket_info&ticket_id=123 and https://helpdesk.aegis.rs/?mode=ticket_info&ticket_id=127).

As an extension of our user support activities NGI_AEGIS joined Distributed Competence Centre (https://wiki.egi.eu/wiki/Distributed_Competence_Centre) with the expertise in compute services, MPI, core services and application porting and testing in the area of physics, chemistry, engineering and materials science.

2.2. Plans

Further collaboration with the supported user communities in porting of new applications to Grid and updating of already ported ones, as well as working on advertising of Grid to new users and scientific communities.

2.3. Issues and mitigation

Issue Description Mitigation Description


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