TY  - JOUR
AU  - Halver, Rene
AU  - Homberg, Wilhelm
AU  - Sutmann, Godehard
TI  - Function portability of molecular dynamics on heterogeneous parallel architectures with OpenCL
JO  - The journal of supercomputing
VL  - 74
IS  - 4
SN  - 1573-0484
CY  - Dordrecht [u.a.]
PB  - Springer Science + Business Media B.V
M1  - FZJ-2018-02543
SP  - 1522 - 1533
PY  - 2018
AB  - Classical molecular dynamics simulation for atomistic systems is implemented in OpenCL and benchmarked on a variety of different hardware platforms. Modifying the number of particles and system size in the study provides insight into characteristics of parallel compute platforms, where latency, data transfer, memory access characteristics and compute intense work can be identified as fingerprints in benchmark runs. Data layouts are compared, for which the access of structure-of-arrays shows best performance in most cases. It is demonstrated that function portability can be achieved straightforwardly with OpenCL, while performance portability lacks behind as various architectures strongly depend on specific vectorisation optimisation.
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000428284000010
DO  - DOI:10.1007/s11227-017-2232-2
UR  - https://juser.fz-juelich.de/record/845262
ER  -