Efficient Workload Distribution Bridging HTC and HPC in Scientific Computing

Manuali, Carlo; Costantini, Alessandro; Laganá, Antonio; Cecchi, Marco; Ghiselli, A.; Carpené, Michele; Rossi, Elda

doi:10.1007/978-3-642-31125-3_27

Cited by 8 publications

(5 citation statements)

References 7 publications

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“…In addition, a certain extent of automatism has been introduced by grafting some programs and packages provided and maintained by different users into a work‐flow suitable to be offered for execution as a service to the other members of the community . Such approach does not only introduce a higher level of automatism in the execution of the simulator but also upgrades the opportunistic computing model of the Grid into a true “synergistic” one …”

Section: A Comparison Of the Computed Dynamical Propertiesmentioning

confidence: 99%

The effect of the intermolecular potential formulation on the state‐selected energy exchange rate coefficients in N₂–N₂ collisions

et al. 2014

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The rate coefficients for N2-N2 collision-induced vibrational energy exchange (important for the enhancement of several modern innovative technologies) have been computed over a wide range of temperature. Potential energy surfaces based on different formulations of the intramolecular and intermolecular components of the interaction have been used to compute quasiclassically and semiclassically some vibrational to vibrational energy transfer rate coefficients. Related outcomes have been rationalized in terms of state-to-state probabilities and cross sections for quasi-resonant transitions and deexcitations from the first excited vibrational level (for which experimental information are available). On this ground, it has been possible to spot critical differences on the vibrational energy exchange mechanisms supported by the different surfaces (mainly by their intermolecular components) in the low collision energy regime, though still effective for temperatures as high as 10,000 K. It was found, in particular, that the most recently proposed intermolecular potential becomes the most effective in promoting vibrational energy exchange near threshold temperatures and has a behavior opposite to the previously proposed one when varying the coupling of vibration with the other degrees of freedom.

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Section: A Comparison Of the Computed Dynamical Propertiesmentioning

confidence: 99%

The effect of the intermolecular potential formulation on the state‐selected energy exchange rate coefficients in N₂–N₂ collisions

et al. 2014

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“…Of particular importance for the quantum chemistry community is the ability of the new version of GriF to bridge applications running on the Grid to platforms running on Unicore middleware (a first experiment has been already carried out with CINECA). 73 Both steps have been inspired by SOA. SOA approaches are based on a radically innovative strategy that is revolutionizing our way of carrying out research.…”

Section: Introductionmentioning

confidence: 99%

The last mile of molecular reaction dynamics virtual experiments: the case of the OH(N = 1–10) + CO(j = 0–3) reaction

et al. 2012

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By exploiting the potentialities of a recently implemented grid empowered molecular simulator based on the combination of collaborative interoperable service oriented computing and the usage of high performance - high throughput technologies, the results of crossed molecular beam experiments have been virtually simulated and compared with the real (measured) laboratory data for the reactive system OH + CO. The direct comparison of theoretically predicted laboratory angular distributions with experimental raw data avoids possible uncertainties associated with the analysis of crossed beam experiments, in which trial centre-of-mass functions are tested until the best-fit of the experimental data is achieved. To make such a comparison as accurate as possible, the rotational distributions of the OH radicals employed in previous crossed beam experiments have been characterized by laser-induced-fluorescence. The capability of performing massive calculations using grid-distributed technologies has allowed the running of quasiclassical trajectory calculations for all the initial rotational states of the OH radicals present in the beam (from the ground rotational state N(OH) = 1 up to N(OH) = 10) on three different potential energy surfaces and the comparison of related outcomes.

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“…To carry out an exact calculation of the S matrix elements the nuclear Hamiltonian Ĥ N is applied to the Λ component of the time dependent partial wave Ψ JΛ (R,r,Θ,t) (or similarly to the time independent analogue Ψ JΛ (R,r,Θ) ). Most often, in order to evaluate cross sections and rate coefficients use is made of classical (cl) methods, which approximate the stateto-state probability as the fraction of the trajectories starting from state vj and ending in state ′ v ′ j , after all, trajectory calculations fully exploit the characteristic features of the High Throughput Computing technologies of EGI including the low level bridging of HTC with HPC [21]. This has allowed a straightforward use of the basic GEMS scheme because, as specified below in more detail, related PESs are also formulated as empirical functional forms fitted to ab initio data [22].…”

Section: Theoretical and Computational Outlinesmentioning

confidence: 99%

Molecular Physics of Elementary Processes Relevant to Hypersonics: Atom-Molecule, Molecule-Molecule and Atoms-Surface Processes

Laganá¹,

Lombardi²,

Pirani³

et al. 2014

TOPPJ

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Abstract:In the present chapter some prototype gas and gas-surface processes occurring within the hypersonic flow layer surrounding spacecrafts at planetary entry are discussed. The discussion is based on microscopic dynamical calculations of the detailed cross sections and rate coefficients performed using classical mechanics treatments for atoms, molecules and surfaces. Such treatment allows the evaluation of the efficiency of thermal processes (both at equilibrium and non equilibrium distributions) based on state-to-state and state specific calculations properly averaged over the population of the initial states. The dependence of the efficiency of the considered processes on the initial partitioning of energy among the various degrees of freedom is discussed.

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Efficient Workload Distribution Bridging HTC and HPC in Scientific Computing

Cited by 8 publications

References 7 publications

The effect of the intermolecular potential formulation on the state‐selected energy exchange rate coefficients in N₂–N₂ collisions

The effect of the intermolecular potential formulation on the state‐selected energy exchange rate coefficients in N₂–N₂ collisions

The last mile of molecular reaction dynamics virtual experiments: the case of the OH(N = 1–10) + CO(j = 0–3) reaction

Molecular Physics of Elementary Processes Relevant to Hypersonics: Atom-Molecule, Molecule-Molecule and Atoms-Surface Processes

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Efficient Workload Distribution Bridging HTC and HPC in Scientific Computing

Cited by 8 publications

References 7 publications

The effect of the intermolecular potential formulation on the state‐selected energy exchange rate coefficients in N2–N2 collisions

The effect of the intermolecular potential formulation on the state‐selected energy exchange rate coefficients in N2–N2 collisions

The last mile of molecular reaction dynamics virtual experiments: the case of the OH(N = 1–10) + CO(j = 0–3) reaction

Molecular Physics of Elementary Processes Relevant to Hypersonics: Atom-Molecule, Molecule-Molecule and Atoms-Surface Processes

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The effect of the intermolecular potential formulation on the state‐selected energy exchange rate coefficients in N₂–N₂ collisions

The effect of the intermolecular potential formulation on the state‐selected energy exchange rate coefficients in N₂–N₂ collisions