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Title of Article

GPU ACCELERATION OF MOLECULAR DYNAMICS SIMULATIONS OF NONPOLAR MOLECULES


Issue
3
Date
 2014

Article type
 scientific article
UDC
004.021+519.6
Pages
126-133
Keywords
molecular dynamics, data structure, GPU.


Authors
Malyshev V.L.
Tsentr mikro- i nanomasshtabnoy dinamiki dispersnykh sistem Bashkirskogo gosuniversiteta, Ufa; Institut mekhaniki im. R.R. Mavlyutova Ufimskogo nauchnogo tsentra RAN

Marin D.F.
Tsentr mikro- i nanomasshtabnoy dinamiki dispersnykh sistem Bashkirskogo gosuniversiteta, Ufa; Institut mekhaniki im. R.R. Mavlyutova Ufimskogo nauchnogo tsentra RAN

Moiseeva E.F.
Tsentr mikro- i nanomasshtabnoy dinamiki dispersnykh sistem Bashkirskogo gosuniversiteta, Ufa

Gumerov N.A.
Tsentr mikro- i nanomasshtabnoy dinamiki dispersnykh sistem Bashkirskogo gosuniversiteta, Ufa; Universitet Merilenda, Institut peredovykh kompyuternykh issledovaniy, Kolledzh Park, Merilend, SShA

Akhatov I.Sh.
Tsentr mikro- i nanomasshtabnoy dinamiki dispersnykh sistem Bashkirskogo gosuniversiteta, Ufa; Universitet Severnoy Dakoty, Fargo, Severnaya Dakota, SShA


Abstract
The use of data structure in molecular dynamics simulations of nonpolar molecules is described. The interaction between atoms is described by the Lennard-Jones potential. The developed data structure allows one to reduce the computational complexity from O(n

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