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Aplicacións

casino

Versións dispoñibles:

SVG

  • 2.12.1

FinisTerraeII

  • 2.12.1

Descrición


casino is a computer program system for performing quantum Monte Carlo (QMC) electronic structure calculations that has been developed by members of the Theory of Condensed Matter group in the Cambridge University physics department, and their collaborators, over more than 20 years. It is capable of calculating incredibly accurate solutions to the Schr¨odinger equation of quantum mechanics for realistic systems built from atoms.

Other highly accurate methods are known that can do this of course, but what makes casino important is that given a big enough computer it can carry on doing this for systems containing hundreds or even thousands of atoms. These many atoms can form isolated giant molecules or groups of molecules, or they can be the repeating unit in an infinite crystal periodic in one, two, or three dimensions. Because of their inferior scaling with system size, competing methods of comparable accuracy generally struggle to handle more than a few tens of atoms. casino is also important because QMC is one of the few methods genuinely capable of exploiting the power of modern computer hardware. Modern versions of casino, by contrast, have been shown to exhibit essentially perfect parallel efficiency on machines with hundreds of thousands of cores in all of its various modes of operation.

The QMC research program that culminated in casino as we know it today was begun in the early 1990s by Richard Needs, who had obtained inspiration from a short period working in the United States. He developed his initial ideas in collaboration with Guna Rajagopal and Matthew Foulkes and a number of early postdocs and students. Their initial test codes were gathered together and generalized into the first QMC program capable of treating any arbitrary system (named ‘casino’ after a suggestion from Paul Kent) by Mike Towler, who had arrived in Cambridge in late 1996. The first public version of casino was published in 1999. Absolutely fundamental improvements and generalizations of the code were made by Neil Drummond (from 2002) and Pablo L´opez R´ıos ( from 2004). Needs, Towler, Drummond and L´opez R´ıos are now considered to be principal authors of the code, and all four of them continue to be at the heart of the project today.

Guía de uso


FINIS TERRAE II

Use "module spider casino" to get the different versions installed depending on compiler and MPI implementation.

After loading the modules corresponding to the compiler and MPI implementation chosen use the command:

module help casino

to get a brief user guide.

 

URL Manual

Soporte


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