Vol.24: Chemistry and Material Science Applications on Grid Infrastructures (PDF) ICTP Lecture Notes Series (LNS)

    • Sciences

One of the key missions of Computational Science is to drive to a solution the challenges posed by several scientific and technological problems. Satisfactory solutions to these problems, however, can be worked out only through massive computational campaigns exploiting the innovative features of platforms based on a large number of cpus that can be offered only by highly parallel machines or distributed Grid infrastructures. Recent European projects have boosted the latter technology by gathering around the public network a large number of heterogeneous computers belonging to different scientific institutions. This is, indeed, the goal of the EGEE European project that has assembled a computer Grid strong of about one hundred thousand cpus and has gathered on this platform the efforts of many scientists mainly from physics disciplines but also from other scientific sectors like biology, medicine, chemistry, geology, etc. Molecular and Material Science and Technology (MMST) is, indeed, one of these fields of research in which the possibility of using Grid infrastructure as an advanced high throughput platform is fostering an explosive advance in concurrent programming and distributed implementation of computational packages. This is, in particular, being exploited through the design and implementation of multi-scale and multi-physics realistic simulations (of which advanced molecular modelling is an integral part) exploiting also the basic cooperative nature of Grid computing. As a matter of fact, the COST in Chemistry and Molecular Science and Technology (CMST) domain has been pioneering these efforts and launched at the end of 1999 a first Action (D23: Metalaboratories for complex computational applications in Chemistry) that has represented the first distributed computing cooperative endeavour in MMST. At present D23 has evolved into GRIDCHEM: Grid Computing in Chemistry (D37). (ISBN 92-95003-42-X)

One of the key missions of Computational Science is to drive to a solution the challenges posed by several scientific and technological problems. Satisfactory solutions to these problems, however, can be worked out only through massive computational campaigns exploiting the innovative features of platforms based on a large number of cpus that can be offered only by highly parallel machines or distributed Grid infrastructures. Recent European projects have boosted the latter technology by gathering around the public network a large number of heterogeneous computers belonging to different scientific institutions. This is, indeed, the goal of the EGEE European project that has assembled a computer Grid strong of about one hundred thousand cpus and has gathered on this platform the efforts of many scientists mainly from physics disciplines but also from other scientific sectors like biology, medicine, chemistry, geology, etc. Molecular and Material Science and Technology (MMST) is, indeed, one of these fields of research in which the possibility of using Grid infrastructure as an advanced high throughput platform is fostering an explosive advance in concurrent programming and distributed implementation of computational packages. This is, in particular, being exploited through the design and implementation of multi-scale and multi-physics realistic simulations (of which advanced molecular modelling is an integral part) exploiting also the basic cooperative nature of Grid computing. As a matter of fact, the COST in Chemistry and Molecular Science and Technology (CMST) domain has been pioneering these efforts and launched at the end of 1999 a first Action (D23: Metalaboratories for complex computational applications in Chemistry) that has represented the first distributed computing cooperative endeavour in MMST. At present D23 has evolved into GRIDCHEM: Grid Computing in Chemistry (D37). (ISBN 92-95003-42-X)

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