FIAS Scientific Report 2011 - Frankfurt Institute for Advanced Studies ...

Development of computer tools for graphical processors
Collaborators: A.V. Yakubovich 1 , V. Dick 1 , A.V. Solov’yov 1 , S. Schramm 1
1 Frankfurt Institute for Advanced Studies
Short description:
The aim of extension of MBN Explorer code for GPU-based calculations is to exploit the advantages of a novel
superiorly fast computational devices – special graphical cards available at the novel supercomputer center
LOEWE-CSC.
Main results:
All-atom molecular dynamic simulations is widely used computational approach to study the behavior of various
complex molecular systems such as biomolecules, atomic clusters, carbon nanostructures and others at an
atomistic level of detail. The capabilities of such simulations are limited by available computer resources. State
of-the-art graphics processing units (GPUs) can perform over 500 billion arithmetic operations per second, a
tremendous computational resource that can now be utilized for general purpose computing as a result of recent
advances in GPU hardware and software architecture. In simple molecular dynamic calculations the GPUaccelerated
implementations are observed to run 10 to 100 times faster than equivalent CPU implementations.
We have extended the software package MBN Explorer that has been developed at our group for almost a
decade in order to make use of GPU facilities. Now MBN Explorer is capable of performing calculations on
graphical processors. The "GPU-branch" of MBN Explorer includes a specific force fields for modeling the
carbon-based materials, metal clusters and carbon-metal systems, treating composite alloys of transition metals.
Figure 1. Performance of the OpenCL version of MBN Explorer as compared to the conventional CPU version of the
code. For systems consisting of more that 1 thousand of particles the computational advantage of the OpenCL version can
be more than 100 times.
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