Abstract
The increasing availability of computer power on Grid platforms has promoted the implementation of complex computational codes on distributed systems, while development of appropriate visual interfaces, tools and portals has minimized the skills necessary to carry out massive Grid calculations. In the present work we analyse the procedures adopted to implement on the Italian Grid Infrastructure (IGI) some computational science codes making use of the IGI web portal. The considered applications of interest for the members of the Chemistry, Molecular and Materials Sciences and Technologies community are VENUS (chemical dynamics for classical trajectory simulations), CRYSTAL (ab initio quantum chemistry for calculations on crystals, slabs and polymers) and Quantum Espresso (electronic structure and materials modeling at the nanoscale).
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Costantini, A. et al. (2014). On the Implementation of Three Popular Computational Chemistry Applications Using the EGI Distributed Computing Infrastructure. In: Murgante, B., et al. Computational Science and Its Applications – ICCSA 2014. ICCSA 2014. Lecture Notes in Computer Science, vol 8579. Springer, Cham. https://doi.org/10.1007/978-3-319-09144-0_41
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DOI: https://doi.org/10.1007/978-3-319-09144-0_41
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