High Performance Computing on
CRESCO infrastructure:
research activities and results 2016
Italian National Agency for New Technologies,Energy and Sustainable Economic Development
November 2017
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
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
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
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.
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