USE OF GRAPHIC ARITHMETIC ACCELERATORS FOR MOLECULAR DYNAMICS COMPUTATIONS USING MD SOFTWARE
B. L. Voronin, A. M. Erofeev, S. V. Kopkin, I. A. Kryuchkov, A. S. Rybkin, S. A. Stepanenko, V. V. Yuzhakov
VANT. Ser.: Mat. Mod. Fiz. Proc 2009. Вып.2. С. 55-61.
Applicability of computers with hybrid architecture to solve molecular dynamics problems is studied. Such computers have multiple-purpose processors and graphic arithmetic accelerators NVIDIA 8800GTX. The paper analyzes the original algorithm and explains the way of dividing a code into fragments and measuring the runtimes of the code, as a whole and its separate fragments using multiple-purpose processors and arithmetic accelerators. The paper shows that it is possible to use computers with hybrid architecture to solve MD problems. The MD software adaptation has been performed. A hybrid computer allows reduction of the computational process duration (Morse potential) by a factor of 4.10, 2.67, and 1.49, as compared to one core, two cores and four cores, respectively. The computational process duration (Ackland potential) is reduced by a factor of 6.64, 3.26, and 1.98 owing to a hybrid computer, as compared to one core, two cores and four cores, respectively. Keywords: graphic arithmetic accelerator, processor, program code, performance, molecular dynamics.
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