BEGIN:VCALENDAR VERSION:2.0 PRODID:icalendar-ruby CALSCALE:GREGORIAN BEGIN:VEVENT DTSTAMP:20260715T173238Z UID:3bf01314-21d7-434c-9c8a-5d3aede777e3 DTSTART:20190204T080000Z DTEND:20190205T160000Z DESCRIPTION:Introduction to Biomolecular modelling and Molecular dynamics i n HPC\n\n(Classical and Quantum)\n\n4 - 5 February 2019\n\nPurpose of the course\n\nThe purpose of this course is to present to existing and potenti al users of Molecular Dynamics packages the method\, the necessary steps f or a successful simulation\, common practices\, common mistakes. The steps for a complete simulation workflow i.e. system setup up to final properti es evaluation will be presented using popular software packages.\n\nOutcom es\n\nAfter the course the participants should be able to efficiently use their prefered MD application (i.e. NAMD\, GROMACS\, LAMMPS\, CP2K)\, for molecular modelling and molecular dynamics simulations\,  how to create c onfiguration files based on their needs\, tuning the models\, how to effic iently use the resources based on the simulation details\, avoid common mi stakes.\n\nPrerequisites\n\nBackground in Physics/Chemistry/Biology. Progr amming skills\, aware of Parallel environments. Bring your own laptop in o rder to be able to participate in the training hands on. Hands on work wil l be done in pairs so if you don’t have a laptop you might work with a c olleague. Course language is English.\n\nRegistration\n\nRegistrations wil l be evaluated on a first-come\, first-served basis. GRNET is responsible for the selection of the participants on the basis of the training require ments and the technical skills of the candidates. GRNET will also seek to guarantee the maximum possible geographical coverage with the participati on of candidates from many countries.\n\nVenue\n\nGRNET headquarters\n\nAd dress: 2nd  Floor\, 7\, Kifisias Av. GR 115 23 Athens\n\nInformation on h ow to reach GRNET headquarters ia available on GRNET website: https://grne t.gr/en/contact-us/  \n\nAccommodation options near GRNET can be found a t: https://grnet.gr/wp-content/uploads/sites/13/2015/11/Hotels-near-GRNET- en.pdf\n\nARIS - System Information\n\nARIS is the name of the Greek super computer\, deployed and operated by GRNET (Greek Research and Technology N etwork) in Athens. ARIS consists of 532 computational nodes seperated in f our “islands” as listed here:\n\n\n \n 426 thin nodes: Regular compute nodes without accelerator.\n \n \n 44 gpu nodes: “2 x NVIDIA Tesla k40m ” accelerated nodes.\n \n \n 18 phi nodes: “2 x INTEL Xeon Phi 7120p ” accelerated nodes.\n \n \n 44 fat nodes: Fat compute nodes have larger number of cores and memory per core than a thin node.\n \n\n\nAll the nod es are connected via Infiniband network and share 2PB GPFS storage.The inf rastructure also has an IBM TS3500 library of maximum storage capacity of about 6 PB. Access to the system is provided by two login nodes. \n\nAbout Tutors\n\nDr. Zoe Cournia (female) is a Researcher – Assistant Professo r level at the Biomedical Research Foundation\, Academy of Athens\, where she works on anticancer drug design\, design of drug delivery systems and biomolecular modeling using computational techniques. She graduated from t he Chemistry Department\, University of Athens in 2001 and completed her P hD at the University of Heidelberg in Germany in 2006. She then worked as a postdoctoral researcher at the Chemistry Department\, Yale University\, USA\, on computer-aided drug design and in 2009 she became a lecturer at Y ale College. She has been awarded the American Association for Cancer Rese arch Angiogenesis Fellowship (2008)\, the "Woman of Innovation 2009" Award from the Connecticut Technology Council\, USA\, the Marie Curie Fellowshi p from the European Union (2010)\, the "Outstanding Junior Faculty Award" from the American Chemical Society (2014) and the first "Ada Lovelace Awar d" from the "Partnership for Advanced Computing in Europe" (2016). She is currently teaching at the Master’s program “Information Technologies i n Technology and Medicine” at the Department of Informatics and Telecomm unications\, National University of  Athens.\n\nDr. Dimitris Tsalikis (ma le) is a Research Associate at the Department of Chemical Engineering in t he University of Patras. His research focuses on the physicochemical chara cterization and the rheology of polymers\, polymer nanocomposites\, nanofl uidics and formulations via atomistic and mesoscopic simulations and to th is he develops novel parallel computational methodologies. He received his Diploma in Chemical Engineering from the University of Patras in 2004 and his Ph.D. (titled: “Computational study of structural relaxation and pl astic deformation of glassy polymers”) from the National Technical Unive rsity of Athens in 2009 under the advisement of Prof. Doros N. Theodorou. In 2011 he joined the research team of Prof. Vlasis Mavrantzas in Patras a s a Research Associate. Dr. Tsalikis has a solid experience with high perf ormance computing since 2007 being an active user of Tier1 and Tier0 HPC s ystems available to scientific community under the frameworks of HPC-Europ a\, PRACE and LinkSCEEM projects. He is currently teaching at the Master ’s program “Polymer Science and Technology” at University of Patras. \n\n Dr. Dellis (Male) holds a B.Sc. in Chemistry (1990) and PhD in Compu tational Chemistry (1995) from the National and Kapodistrian University of Athens\, Greece. He has extensive HPC and grid computing experience. He w as using HPC systems in computational chemistry research projects on fz-ju elich machines (2003-2005). He received an HPC-Europa grant on BSC (2009). In EGEE/EGI projects he acted as application support and VO software mana ger for SEE VO\, grid sites administrator (HG-02\, GR-06)\, NGI_GRNET supp ort staff (2008-2014). In PRACE 1IP/2IP/3IP/4IP/5IP he was involved in ben chmarking tasks either as group member or as BCO (2010-2017). Currently he holds the position of “Senior HPC Applications Support Engineer” at G RNET S.A. where he is responsible for activities related to user consultat ions\, porting\, optimization and running HPC applications at national and international resources.\n\nDr Aristeidis Sotiropoulos received his BSc i n Computer Science in 1998 from the University of Crete\, Greece and his P hD in Parallel Processing and Cluster Computing in 2004 from the National Technical University of Athens\, Greece. His interests mainly focus on the fields of Large Scale Computing &\; Storage Systems\, System Software for Scalable High Speed Interconnects for Computer Clusters and Advanced M icroprocessor Architectures. He has published several scientific papers in international journals and conference proceedings. He has received the IE EE IPDPS 2001 best paper award for the paper "Minimizing Completion Time f or Loop Tiling with Computation and Communication Overlapping". He has wor ked in several European and National R&\;D programs in the field of Hig h Performance Computing\, Grid Computing\, Cloud Computing and Storage. In 2013\, he was appointed as the Head of Operations and Financial Managemen t Services\, in charge of 15 people. Currently\, he is managing EC project s at GRNET SA\, the Greek NREN responsible for the provision of advanced e -infrastructure services to the Greek Academic and Research Community.\n\n About GRNET\n\nGRNET provides Internet connectivity\, high-quality e-Infra structures and advanced services to the Greek Educational\, Academic and R esearch community.\n\nThrough its high-speed\, high-capacity infrastructur e that spans across the entire country\, GRNET interconnects more than 150 institutions\, including all universities and technological institutions\ , as well as many research institutes and the public Greek School Network. \n\nGRNET operates the National High Performance Computing system (a Tier- 1 in the European HPC ecosystem) and offers user and application support s ervices\, that provide Greek scientists with the computing infrastructure and expertise they need for their research enabling them to perform large scale simulations.\n\nGRNET offers innovative IaaS cloud computing service s to the Greek and global research &\; education communities: “ ~okea nos” and “okeanos global” allow users to create multi-layer virtual infrastructure and instantiate virtual computing machines\, local networks to interconnect them\, and a reliable storage space within seconds\, with few\, simple mouse clicks.\n\nGRNET aims at contributing towards Greece ’s Digital Convergence with the EU\, by supporting the development and e ncouraging the use of e-Infrastructures and services. The right and timely planning strategies\, together with the long experience and know-how of i ts people\, guarantee the continuation and enhancement of GRNET’s succes sful course.\n\nGreek Research and Technology Network – Networking Reser ach and Education:\n\nwww.grnet.gr\, hpc.grnet.gr\nhttps://events.prace-ri .eu/event/795/ SUMMARY:Introduction to Molecular Modelling (materials and bio) and Molecul ar dynamics in HPC @GRNET URL;VALUE=URI:https://events.prace-ri.eu/event/795/ END:VEVENT END:VCALENDAR