BEGIN:VCALENDAR VERSION:2.0 PRODID:-//CERN//INDICO//EN BEGIN:VEVENT SUMMARY:VΙ-SEEM NAT-GR LS+ : 2018 NWChem Workshop DTSTART;VALUE=DATE-TIME:20180910T060000Z DTEND;VALUE=DATE-TIME:20180911T110000Z DTSTAMP;VALUE=DATE-TIME:20260311T125450Z UID:indico-event-78@events.grnet.gr DESCRIPTION:NWChem is a computational quantum chemistry package for the st udies of electronic structure\, geometry and properties of molecules and p eriodic systems.  It also includes classical and quantum (Carr-Parinello) molecular dynamics simulations. The package exhibits excellent parallel s caling and has been  shown to run on hundreds of thousands of cores on to p Supercomputing systems.\n\nNWChem is developed and maintained at EMSL\, a US Department of Energy User Facility\, located at Pacific Northwest Nat ional Laboratory.\n\nThis workshop is aimed at new and experienced users o f NWChem. Basic knowledge of computational chemistry is desirable. A works hop will be a mix of morning lectures and afternoon hands-on tutorials whe re participants will have the opportunity to explore the various capabilit ies as well as interact with NWChem developers. Users and developers inter ested in developing and implementing new capabilities in NWChem are also w elcome.\n\nOrganizers\n\n\n Theoretical & Physical Chemistry Institute / N ational Hellenic Research Foundation (D. Tzeli)\n VI-SEEM/GRNET (Z. Courni a\, D. Dellis)\n Pacific Northwest National Laboratory\, USA (E. Apra\, K. Kowalski\, S.S. Xantheas)\n  \n\n\nThe maximum number of participants is 45.\n\nPrerequisites\n\nBring your own laptop in order to be able to part icipate in the training hands on. Please have an ssh client installed in y our laptop for the hands-on session. If you don’t have a laptop\, you mi ght work in pairs with a colleague or please let us know. Send an email at dtzeli@eie.gr and we will provide you with a tablet or laptop.\n\nCourse language is English.\n\nAbout the instructors\n\nDr. Sotiris Xantheas is k nown in the chemical physics scientific community for his research in inte rmolecular interactions in aqueous ionic clusters and the use of ab-initio electronic structure calculations to elucidate their structural and spect ral features. His research has ranged from the computation of potential en ergy surfaces for various chemical reactions using correlated wavefunction s to the elucidation of reaction paths governing carbene ring opening proc esses and the location and characterization of intersections of potential energy surfaces of the same symmetry in polyatomic systems. He has recentl y utilized the results of high-level electronic structure calculations to parametrize a family of ab-initio based interaction potentials for water a nd used those potentials to simulate the macroscopic properties of liquid water and ice.\n\nDr. Karol Kowalski received his Ph.D.  in theoretical p hysics in 1996 from Nicolaus Copernicus University of Torun\, Poland. He l eads the development of the parallel   implementations of high-accuracy Coupled Cluster (CC) methodologies in the NWChem modeling sofwtare.  He h as published 150 peer-reviewed journal articles related to fundamental wor k on the renormalized CC methods and method of moments of CC equations\, e quation-of-motion CC formalism for excited electronic states\, linear resp onse CC theory for calculating molecular properties\, and multi-reference CC methods for strongly correlated systems. He developed methods that have been applied to describe a wide spectrum of many-body systems ranging fro m nuclei and molecules\, to the systems being at the cross-road between mo lecular- and nano-science.\n\nDr. Edoardo Apra' received his Ph.D.  in ch emistry in 1993 from the University of Turin\, Italy. He is the primary  contributor to the LCAO DFT module in the NWChem  chemistry code. He has published 90 peer-reviewed journal articles dealing with the applications of electronic structure methods to problems in catalysis\, interfacial sci ence\, structural properties of molecules and materials. Another topic foc us of his publications has been the implementation of high performance com putational algorithms as part of the  software development of computation al chemistry packages.\n\nDr. George Fanourgakis received his Ph.D. in the oretical chemistry in 1999 from the University of Crete.  Over the last f ew years\, he has been interested in condensed phase dynamics and has perf ormed simulations of liquid water and aqueous solutions. He has relied on a combination of techniques such as high-level ab initio calculations\, de velopment of a new generation of classical force-fields and  quantum path integral molecular dynamics (PIMD) simulations. He has developed several efficient and highly parallelized computer codes for molecular simulations \, new approaches and theoretical extensions of existing methods to study a variety of structural\, thermodynamic and dynamic properties of condense d phase systems. Currently\, he also investigates the possibility of the a pplication of Machine Learning techniques in the field of the theoretical physical chemistry. He has published 32 peer-reviewed journal articles.\n\ nDr. Zoe Cournia is a Researcher – Assistant Professor level at the Biom edical Research Foundation\, Academy of Athens\, where she works on antica ncer drug design\, design of drug delivery systems and biomolecular modeli ng using computational techniques. She graduated from the Chemistry Depart ment\, University of Athens in 2001 and completed her PhD at the Universit y of Heidelberg in Germany in 2006. She then worked as a postdoctoral rese archer at the Chemistry Department\, Yale University\, USA\, on computer-a ided drug design and in 2009 she became a lecturer at Yale College. She ha s been awarded the American Association for Cancer Research Angiogenesis F ellowship (2008)\, the "Woman of Innovation 2009" Award from the Connectic ut Technology Council\, USA\, the Marie Curie Fellowship from the European Union (2010)\, the "Outstanding Junior Faculty Award" from the American C hemical Society (2014) and the first "Ada Lovelace Award" from the "Partne rship for Advanced Computing in Europe" (2016). She is currently teaching at the Master’s program “Information Technologies in Technology and Me dicine” at the Department of Informatics and Telecommunications\, Nation al University of Athens.\n\nARIS - System Information\n\nARIS is the name of the Greek supercomputer\, deployed and operated by GRNET (Greek Researc h and Technology Network) in Athens. ARIS consists of 532 computational no des seperated in four “islands” as listed here:\n\n\n     426 thin nodes: Regular compute nodes without accelerator.\n     44 gpu nodes: “2 x NVIDIA Tesla k40m” accelerated nodes.\n     18 phi nodes: “2 x INTEL Xeon Phi 7120p” accelerated nodes.\n     44 fat nodes: Fat c ompute nodes have larger number of cores and memory per core than a thin n ode.\n\n\nAll the nodes are connected via Infiniband network and share 2PB GPFS storage.The infrastructure also has an IBM TS3500 library of maximum storage capacity of about 6 PB. Access to the system is provided by two l ogin nodes.\n\nSystem documentation is available at : http://doc.aris.grne t.gr/\n\n \n\nhttps://events.grnet.gr/event/78/ LOCATION:National Hellenic Research Foundation (NHRF) URL:https://events.grnet.gr/event/78/ END:VEVENT END:VCALENDAR