TY - JOUR
T1 - Enhanced molecular dynamics performance with a programmable graphics processor
AU - Rapaport, D. C.
PY - 2011/4
Y1 - 2011/4
N2 - Design considerations for molecular dynamics algorithms capable of taking advantage of the computational power of a graphics processing unit (GPU) are described. Accommodating the constraints of scalable streaming-multiprocessor hardware necessitates a reformulation of the underlying algorithm. Performance measurements demonstrate the considerable benefit and cost-effectiveness of such an approach, which produces a factor of 2.5 speed improvement over previous work for the case of the soft-sphere potential.
AB - Design considerations for molecular dynamics algorithms capable of taking advantage of the computational power of a graphics processing unit (GPU) are described. Accommodating the constraints of scalable streaming-multiprocessor hardware necessitates a reformulation of the underlying algorithm. Performance measurements demonstrate the considerable benefit and cost-effectiveness of such an approach, which produces a factor of 2.5 speed improvement over previous work for the case of the soft-sphere potential.
KW - CUDA
KW - Computer architecture
KW - GPU
KW - Graphics processor
KW - Molecular dynamics simulation
KW - Optimized algorithm
KW - Performance evaluation
UR - http://www.scopus.com/inward/record.url?scp=79251593834&partnerID=8YFLogxK
U2 - 10.1016/j.cpc.2010.12.029
DO - 10.1016/j.cpc.2010.12.029
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AN - SCOPUS:79251593834
SN - 0010-4655
VL - 182
SP - 926
EP - 934
JO - Computer Physics Communications
JF - Computer Physics Communications
IS - 4
ER -