Premium
Parallel programming library for molecular dynamics simulations
Author(s) -
Trobec R.,
Šterk M.,
Praprotnik M.,
Janežič D.
Publication year - 2003
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.10742
Subject(s) - molecular dynamics , computer science , scalability , parallel computing , computational science , quantum , physics , chemistry , computational chemistry , quantum mechanics , database
A parallel programming library for molecular dynamics (MD) simulations is described and applied to the recently proposed split integration symplectic method (SISM) for MD simulation. The results show that for a system of 1024 linear chain molecules with an integration step of 4.5 fs parallel execution of SISM with the particle–particle interactions (PPIs) library on 32 computers gives efficiency of 95.6%. The results also show the parallel simulation of n particles is scalable with the number of processors p and the time requirement is proportional to n 2 / p for n/p large enough, which guarantees optimal speed‐up. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2004
Accelerating Research
Robert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom
Address
John Eccles HouseRobert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom