TY - GEN
T1 - Towards large-scale molecular dynamics simulations on graphics processors
AU - Davis, Joseph E.
AU - Ozsoy, Adnan
AU - Patel, Sandeep
AU - Taufer, Michela
PY - 2009
Y1 - 2009
N2 - Atomistic molecular dynamics (MD) simulations are a vital tool in chemical research, as they are able to provide a view of chemical systems and processes that is not obtainable through experiment.however, large-scale MD simulations require access to multicore clusters or supercomputers that are not always available to all researchers.Recently, many have begun to explore the power of graphics processing units (GPUs) for various applications, such as MD. We present preliminary results of water simulations carried out on GPUs. We compare the performance gained using a GPU versus the same simulation on a single CPU or multiple CPUs. We also address the use of more accurate double precision arithmetic with the newest GPUs and its cost in performance.
AB - Atomistic molecular dynamics (MD) simulations are a vital tool in chemical research, as they are able to provide a view of chemical systems and processes that is not obtainable through experiment.however, large-scale MD simulations require access to multicore clusters or supercomputers that are not always available to all researchers.Recently, many have begun to explore the power of graphics processing units (GPUs) for various applications, such as MD. We present preliminary results of water simulations carried out on GPUs. We compare the performance gained using a GPU versus the same simulation on a single CPU or multiple CPUs. We also address the use of more accurate double precision arithmetic with the newest GPUs and its cost in performance.
KW - CUDA
KW - GPU
KW - Molecular dynamics
UR - https://www.scopus.com/pages/publications/68249094306
UR - https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=performanshacettepe&SrcAuth=WosAPI&KeyUT=WOS:000265785800018&DestLinkType=FullRecord&DestApp=WOS_CPL
U2 - 10.1007/978-3-642-00727-9_18
DO - 10.1007/978-3-642-00727-9_18
M3 - Conference contribution
AN - SCOPUS:68249094306
SN - 3642007260
SN - 9783642007262
T3 - Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)
SP - 176
EP - 186
BT - Bioinformatics and Computational Biology - First International Conference, BICoB 2009, Proceedings
T2 - 1st International Conference on Bioinformatics and Computational Biology, BICoB 2009
Y2 - 8 April 2009 through 10 April 2009
ER -