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High Performance Computing on CRESCO infrastructure: research activities and results 2016

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High Performance Computing on

CRESCO infrastructure:

research activities and results 2016

Italian National Agency for New Technologies,

Energy and Sustainable Economic Development

November 2017

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              High Perfor research act Contribution Scientific E Acknowled (http://hdl.h Cover: Ame ISBN: 978-rmance Com tivities and r ns provided Editor: Miche gements: We handle.net/10 edeo Trolese, 88-8286-362 mputing on CR esults 2016 by a selectio ele Gusso, EN e wish to tha 0840/5791) to , ENEA, DT 2-3 RESCO Infra on of users of NEA, DTE-I ank Gianclau o collect the E-ICT-PRA astructure: f the CRESC ICT-HPC, Br udio Ferro fo contribution , Frascati Re CO infrastruc rindisi Resea or providing ns and to buil esearch Centr cture arch Centre the Reporter ld the Volum re r system me

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Contents

Foreword 5

M-TraCE: the development of a new tool in CRESCO-HPC environment for high resolution elaboration of backward trajectories

L. Vitali, M. D'Isidoro, G. Cremona, E. Petralia, A. Piersanti, G. Righini 6

Atmospheric pollution trends simulated for the period 1990–2010 in Europe: EURODELTA - Trends project

M. Adani, G. Briganti, A. Cappelletti, M. D'Isidoro, M. Mircea 10

The I/O benchmarking methodology of EoCoE project

S. Luehrs, A. Funel, M. Haefele, F. Ambrosino, G. Bracco, A. Colavincenzo, G.

Guarnieri, M. Gusso, G. Ponti 16

The effect of hydrostatic pressure on the structural and superconducting properties of A15 Nb3Sn

R. Loria, G. De Marzi 23

Organocatalytic Coupling of Bromo-Lactide with Cyclic Ethers and Carbonates

L. Cavallo, L. Caporaso, L. Falivene, R. Credendino 29

Ab initio formation energy of hydrogenated graphene oxides

F. Buonocore, N. Lisi 33

The role of plant phenology in stomatal ozone flux modelling

A. Anav, A. De Marco 40

Calibration of the high resolution regional earth system model (RegESM) over the Med-CORDEX domain

M. V. Struglia, S. Calmanti, A. Carillo, A. Dell'Aquila, E. Lombardi, G. Sannino 43

A neural network for molecular dynamics simulations of hydrogenated amorphous silicon

M. Gusso, J. Behler 47

Inter-layer synchronization in non-identical multilayer networks

I. Sendina-Nadal, I. Leyva, R. Sevilla-Escoboza, R. Gutiérrez, J. M. Buldú, S. Boccaletti 52

FARO2.0 - A renewed gateway to ENEAGRID resources

A. Mariano, G. D’Amato, F. Ambrosino, G. Aprea, F. Buonocore, M. Celino, A.

Colavincenzo, M. Fina, A. Funel, S. Giusepponi, G. Guarnieri, F. Palombi, S. Pierattini,

G. Ponti, G. Santomauro, G. Bracco, S. Migliori 60

Cloud infrastructure for scalability and high availability in business ICT applications A. Mariano, F. Beone, A. Scalise

66

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Cloud infrastructure for scalability and high availability in business ICT applications

A. Mariano, F. Beone, A. Scalise 66

Analysis of diffraction pattern for cadmium sulfide nanocluster by using Debye scattering equation

E. Burresi, M. Celino, L. Tapfer 72

Theory and modeling of energetic particle driven instabilities

S. Briguglio, G. Fogaccia, V. Fusco, G. Vlad, X. Wang, T. Wang 78

Neutron Transport analysis in DEMO in-vessel components

R. Villari, D. Flammini, F. Moro 86

Electronic excitations in small oligothiophene molecules

F. Gala, G. Zollo 90

Monte Carlo simulations supporting safety studies of PWR’s and irradiation tests in TAPIRO research reactor

P. Console Camprini, K. W. Burn 100

Nuclear responses in the ITER IVVS port cell

D. Flammini, F. Moro, R. Villari 105

Edge modeling with SOLEDGED2-EIRENE code in RFX-mod and TCV fusion devices

P. Innocente 109

Ab-initio study of the c-Si/a-Si:H interface for PV technology

S. Giusepponi, M. Celino, M. Gusso, U. Aeberhard, P. Czaja 113

Molecular dynamics of GeO2: Car-Parrinello simulations in the range 10-4000 K

G. Mancini, M. Celino, A. Di Cicco 117

Development of the new circulation forecast model for the Mediterranean Sea

G. Sannino, A. Carillo, A. Bargagli, E. Lombardi 122

Computational design and validation of a reconfigurable three-dimensional DNA nanostructure

F. Iacovelli, M. Falconi 126

Calculation of correction factors for solid-state detectors in radiotherapy photon beams

M. Pimpinella, L. Silvi 133

Hydrogen interaction with TiO2 surface

R. Vujasin, B. Paskaš Mamula, J. Grbovic Novakovic, N. Novakovic 137

An alternative use of prompt-Self Powered Neutron Detectors: spectral-deconvolution for monitoring high-intensity neutron fluxes

L. Lepore, R. Remetti, A. Pietropaolo 141

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An alternative use of prompt-Self Powered Neutron Detectors: spectral-deconvolution for monitoring high-intensity neutron fluxes

L. Lepore, R. Remetti, A. Pietropaolo 141

Neutronic analyses in support of the WCLL DEMO design development

F. Moro, D. Flammini, R. Villari 149

Report on CFD simulations of LOVA (Loss of vacuum accident) with ANSYS CFX 17.0 EUROfusion engineering grant safety analysis

F. Tieri 154

Quantitative in situ gamma spectrometry in contaminated soil

M. Altavilla 158

Influence of mass media in the Naming Game

F. Palombi, S. Ferriani, S. Toti 161

Forces exerted by a solitary wave on horizontal cylinder

L. Gurnari, P. Filianoti 167

High pressure premixed CH4/H2-Air flames

D. Cecere, E. Giacomazzi, N. Arcidiacono, F. R. Picchia 172

Definition of a figure of merit for the optimization of ENEA NAI device

R. Remetti, G. Gandolfo, L. Lepore, N. Cherubini 179

Structure of metal oxide nanoclusters from ab-initio computation

R. Grena 185

Smagorinsky dynamic model for large-eddy simulation of turbulence

G. Rossi, D. Cecere, E. Giacomazzi, N. M. S. Arcidiacono, F. R. Picchia, B. Favini 189

Characterization of MCL1 inhibition via Fast Switching Double annihilation technology on the CRESCO3 cluster

P. Procacci 195

DPPC biomembrane solubilization by Triton TX-100: a computational study

A. Pizzirusso, A. De Nicola, G. J. A. Sevink, A. Correa, M. Cascella, T. Kawakatsu, M.

Rocco, Y. Zhao, M. Celino, G. Milano 202

Variant discovery for Triticum durum variety identification

G. Aprea, A. Fiore, P. Pallara, G. Giuliano 207

Molecular dynamics simulations of peptide-TIO2 interfaces

M. Polimeni, L. Petridis, J. C. Smith, C. Arcangeli 211

Materials for energy in the framework of the european center of excellence EoCoE M. Celino, S. Giusepponi, M. Gusso, U. Aeberhard, A. Walker, S. Islam, D. Borgis, X. Blase, M. Salanne, M. Burbano, T. Deutsch, L. Genovese, M. Athenes, M. Levesque, P.

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Materials for energy in the framework of the european center of excellence EoCoE M. Celino, S. Giusepponi, M. Gusso, U. Aeberhard, A. Walker, S. Islam, D. Borgis, X. Blase, M. Salanne, M. Burbano, T. Deutsch, L. Genovese, M. Athenes, M. Levesque, P.

Pochet 216

Cavity design for a cyclotron auto-resonance maser (CARM) radiation at high frequency

S. Ceccuzzi, G. Dattoli, E. Di Palma, G. L. Ravera, E. Sabia, I. Spassovsky 222

First principle studies of materials for energy conversion and storage

M. Pavone, A. B. Munoz-Garcia, E. Schiavo 227

Role of the Sub-surface Vacancy in the amino-acids adsorption on the (101) Anatase TiO2 surface: A first-principles study

L. Maggi, F. Gala, G. Zollo 233

LES of heat transfer in an asymmetric rib-roughened duct: influence of rotation

D. Borello, A. Salvagni, F. Rispoli 238

SOLEDGE2D-EIRENE simulations of the reference scenario of the M15-20 JET experiment

G. Rubino 242

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