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Piattaforme Abilitanti per Griglie Computazionali a Elevate Prestazioni Orientate a Organizzazioni Virtuali Scalabili Coordinatore scientifico: Prof. Marco Vanneschi Macro obiettivo Crescita competitiva sostenibile Programma strategico Tecnologie abilitanti per la societa della conoscenza Proposta progettuale attinente Reti e netputing

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UR2 CNR - ISTM ---- WP13 Sezione di Perugia c/o Dipartimento di Chimica, Via Elce di Sotto, 8 – 06123 Perugia EPR Istituto di Scienze e Tecnologie Molecolari (ISTM) – Sede di Milano, Sezioni di Padova e Perugia Istituto di Metodologie Inorganiche e dei Plasmi (IMIP) – Sede di Montelibretti, Sezione di Bari Unità di Progetto Calcolo e Reti ad Alte Prestazioni (HPCN) dellEnte per le Nuove tecnologie, lEnergia e lAmbiente (ENEA) Dipartimenti universitari Dipartimento di Chimica, Università di Bari Dipartimento di Chimica Fisica e Inorganica, Università di Bologna Dipartimento di Chimica, Università di Napoli Federico II Dipartimento di Chimica Inorganica, Metallorganica ed Analitica, Università di Padova Dipartimento di Chimica, Università di Perugia Dipartimento di Ingegneria Civile ed Ambientale, Università di Perugia Dipartimento di Matematica ed Informatica, Università di Perugia

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Progetto PQE2000 Grid Computing: tecnologie abilitanti e applicazioni per eScience (MURST – Impiego del Fondo Speciale per lo Sviluppo della Ricerca di Interesse Strategico – Tema: Società dellInformazione)

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ENACTS (European Network for Advanced Computing Technology for Science) http://www.epcc.ac.uk/enacts

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Grid in Computational Chemistry n The Grid environment represents a very promising computing resource for Computational Chemistry n One of the most important Computational Chemistry application is the use of Molecular Dynamics simulations for modelling natural phenomena n This application covers a wide range of systems from simple (accurate interactions) to large (approximate interactions) ones n The Grid allows to adapt on it the inner complexity of the various approaches adopted

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Present state of the software of the project The project software is articulated in three blocks of programs suites: INTERACTION, DYNAMICS, OBSERVABLES n INTERACTION: ab initio calculations of the electronic energy values (various packages for which the partner laboratories are often coauthors) n DYNAMICS: dynamical calculations performed by integrating the equations of the nuclear motion (classical, quasiclassical or quantum mechanics approaches) n OBSERVABLES: evaluation of the macroscopic properties by manipulating the scattering matrix S and/or the probability matrix P calculated in the DYNAMICS block

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Activity 1: The hardware and software inventory n Choice of the molecular virtual reality case studies n Write up of an inventory of the necessary know how, of the programs to be implemented, of the hardware to be grafted on the grid and of the available networking tools

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Activity 2: The design of the grid cooperation model n Implementation of the basic elements of the collaborative work that a successful grid computing implies n Revision of the suites of computer codes used and declared available for the grid project n Status of commercial software: modifications or extensions may require to be regulated at license level n These softwares may require to be implemented on machines on which they have never been implemented before

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Activity 3: The structuring of the computing grid n Implementation of the computing grid for the virtual reality case studies n The networking of the cluster of machines dedicated to the grid experiment will be implemented n Basic metacomputing software tools will be installed and tested n Strong interactions with the workpackages devoted to the definition of the networking tools and to their implementation

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Activity 4: The molecular virtual reality demonstrators n Study of the characteristics of three a priori simulators and selection of one of them for the construction of a demonstrator of grid calculations in the field of molecular virtual reality n The three simulators will be concerned with: u The simulation of a gas phase chemical process u The simulation of phase transitions for liquid cristals u The simulation of the functional properties of solid state materials

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Gant Diagram (only for temporary activities) 24681012141618202224262830323436 A. 1 XXXXXX A. 2 XXXXXX A. 3 XXXXXXXX A. 4 XXXXXXXXXXX

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Activity plan Activity/ Partner CNRPGCNRMICNRPDCNRBA INSTM PG INSTM NA INSTM BO ENEA Gas Phase Simulator xxxX Liquid Crystals Simulator xX Solid State Simulator Xxx Scientific & Tech. Coord. X Financial Coord. X

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Financial budget (Keuro) Item/PartnerCNRPGCNRMICNRPDCNRBA INSTM PG INSTM NA INSTM BO ENEA Cofin245.31139.9769.20154.9594.4995.0163.0051.64 Contracts50.0020.0025.0035.00 General90.0055.0060.0010.0040.0044.7240.005.00 Instrum.70.0030.0030.0010.0030.005.2830.00 Trav./Meetings40.0015.0010.0010.0025.0010.0020.00 Total Fundings 250.00100.00100.0050.00120.0060.0090.0040.00 Total Partner 495.31239.97169.20204.95214.49155.01153.0091.64

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SIMBEX: SIMULATION OF MOLE- CULAR BEAM EXPERIMENTS n Project implementing an a priori molecular simulation of crossed molecular beam experiments Exper. Simul.

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THE MOLECULAR SIMULATOR n A problem solving environment to simulate chemical systems and processes using a priori atomic and molecular approaches

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CHART FLOW of the SIMULATORSURFACE Construction of the Potential Energy Surface DYNAMICS Dynamical properties Calculation PROPERTIES Calculation of Averaged quantities Good Results? no yes end

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MODULE 1 NO Are ab initio calculations feasible ? Are ab initio calculations available ? NO YES Applications using ab initio programs for electronic structure Use empirical data from data bases YES Applications using fitting programs 2 1

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AB INITIO ELECTRONIC ENERGIES n Orbital models (Hartree Fock, DFT) n Many body (MCSCF, CI, COUPLED CLUSTERS)

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The H+ClCl fixed angle surface

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POTENTIAL ENERGY SURFACES n Global methods (LEAST SQUARE FITTING, SPLINES, RKHS, LAGROBO) n Local methods (SHEPARD INTERPOLATION, MOVING LS)

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MODULE 2 YES Initial single state ? Quantum dynamics calculations ? YES Application using time-dependent quantum techniques NO Applications using classical and semi- classical dynamics (trajectory) techniques 3 2 Application using time independent quantum techniques

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TIME INDEPENDENT QUANTUM DYNAMICS n Define a reaction coordinate (spatial continuity variable) and partition its range into small sectors n Calculate the appropriate basis set for each sector n Expand the global wavefunction in the local basis set for each sector and average over the bound coordinates n Integrate the resulting set of coupled differential cross sections in the reaction coordinates n Apply asymptotic boundary conditions and evaluate the S matrix elements

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TIME DEPENDENT QUANTUM DYNAMICS n Use time as continuity variable n Propagate in time the system wavepacket n Analyze at each time step the wavepacket by expanding it into the product basis set in the product region n When propagation is completed Fourier transform from time to energy the expansion coefficients to derive the S matrix elements

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TRAJECTORY TECHNIQUES n Define quantum like initial classical conditions n Integrate classical equations of motions n Discretize final results (eventually using classical action for semiclassical approaches)

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MODULE 3 NO State specific osservable quantities ? State to State osservable quantities ? NO Rate coefficients Virtual monitor YES Vibrational, Rotational, Angular distributions Virtual monitors 1 3 State specific cross section virtual monitors

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AVERAGING n Time evolution (flux diagram, wavepacket propagation, trajectories) n Probabilities (state to state, state selected, global) n Energy distributions (angular distributions, vibrational distributions, rotational distributions) n Vector correlations (two vector, three vector, …) n Cross sections n Rate coefficients

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METACHEM Metalaboratories for complex computational applications in Chemistry (COST in Chemistry Action D23)

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WHY METACHEM? n Modern advances in biology, medicine, biotecnology, materials, ….. needs to be based on complex molecular simulations. n It is impractical to convey in a single place all the competences, programs, computers necessary to carry out realistic simulations of structures and processes.

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THE METALABORATORY n The Metalaboratory is a solution of the problem based upon a connection of the laboratories of various countries having complementary competences grafted on a metacomputer system.

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