EGI-InSPIRE:Serbia-US-QR14

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Contents



Quarterly Report Number NGI Name Partner Name Author
QR14 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?
Electronic States at Low-Angle Grain Boundaries in Polycrystalline Naphthalene J. Phys. Chem. C 117 (2013) 15741; DOI: 10.1021/jp404825h 1. M. Mladenovic
2. N. Vukmirovic
3. I. E. Stankovic
Finite-temperature Crossover and the Quantum Widom Line Near the Mott Transition Phys. Rev. B 88 (2013) 075143; DOI: 10.1103/PhysRevB.88.075143 1. J. Vucicevic
2. H. Terletska
3. D. Tanaskovic
Et al
Modelling of Disaster Spreading Dynamics Springer Book Series on Modeling and Optimization in Science and Technologies 2013, Vol. 2, p. 31-42; DOI: 10.1007/978-3-319-01520-0_4 1. I.E. Stankovic
2. M. Zezelj
3. J. Smiljanic
Et al
Implementation and Benchmarking of New FFT Libraries in Quantum ESPRESSO Springer Book Series on Modeling and Optimization in Science and Technologies 2013, Vol. 2, p. 155-162; DOI: 10.1007/978-3-319-01520-0_19 1. D. Stankovic
2. P. Jovanovic
3. A. Jovic
Et al
An Analysis of FFTW and FFTE Performance Springer Book Series on Modeling and Optimization in Science and Technologies 2013, Vol. 2, p. 163-170; DOI: 10.1007/978-3-319-01520-0_20 1. M. Nikolic
2. A. Jovic
3. J. Jakic
Et al
Vibrational Spectroscopy of Picolinamide and Water: From Dimers to Condensed Phase J. Phys. Chem. A 117 (2013) 6474; DOI: 10.1021/jp402033c 1. V. Jovanovic
2. Y. Miyazaki
3. T. Ebata
Et al

2. ACTIVITY REPORT

2.1. User Support achievements

NGI_AEGIS User Support Team continued successful user support throughout this quarter. As a part of our activities, together with Serbian chemistry community, we updated the software packages deployed on AEGIS01-IPB-SCL site to their latest versions: OpenEye’s application SZMAP and an electronic structure program package ORCA. In addition to that, NAMD 2.8 compiled with PLUMED plugin was added to the software stack. PLUMED is an open source plugin for free energy calculations in molecular systems.

NGI_AEGIS Helpdesk (https://helpdesk.aegis.rs/) and NGI_AEGIS website (http://www.aegis.rs/) have been regularly maintained and we continued to participate in tests of GGUS and NGI_AEGIS Helpdesk interface (after the new release of GGUS portal).

Scientific Computing Laboratory of Institute of Physics Belgrade that hosts AEGIS01-IPB-SCL resource centre (and NGI_AEGIS core services) had a major infrastructure upgrade in which new cooling system was installed and all machines were moved to new water-cooled racks so that functioning of NGI_AEGIS Grid services is now even more reliable with the perspective of their expansion in the near future.

2.2. Plans

Gridification and porting of new applications to NGI_AEGIS Grid infrastructure in collaboration with supported user communities.

2.3. Issues and mitigation

Issue Description Mitigation Description


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