28,188 research outputs found
Fat vs. thin threading approach on GPUs: application to stochastic simulation of chemical reactions
We explore two different threading approaches on a graphics processing unit (GPU) exploiting two different characteristics of the current GPU architecture. The fat thread approach tries to minimise data access time by relying on shared memory and registers potentially sacrificing parallelism. The thin thread approach maximises parallelism and tries to hide access latencies. We apply these two approaches to the parallel stochastic simulation of chemical reaction systems using the stochastic simulation algorithm (SSA) by Gillespie (J. Phys. Chem, Vol. 81, p. 2340-2361, 1977). In these cases, the proposed thin thread approach shows comparable performance while eliminating the limitation of the reaction system’s size
STOCHSIMGPU Parallel stochastic simulation for the Systems\ud Biology Toolbox 2 for MATLAB
Motivation: The importance of stochasticity in biological systems is becoming increasingly recognised and the computational cost of biologically realistic stochastic simulations urgently requires development of efficient software. We present a new software tool STOCHSIMGPU which exploits graphics processing units (GPUs)for parallel stochastic simulations of biological/chemical reaction systems and show that significant gains in efficiency can be made. It is integrated into MATLAB and works with the Systems Biology Toolbox 2 (SBTOOLBOX2) for MATLAB.\ud
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Results: The GPU-based parallel implementation of the Gillespie stochastic simulation algorithm (SSA), the logarithmic direct method (LDM), and the next reaction method (NRM) is approximately 85 times faster than the sequential implementation of the NRM on a central processing unit (CPU). Using our software does not require any changes to the user’s models, since it acts as a direct replacement of the stochastic simulation software of the SBTOOLBOX2
Air pollution modelling using a graphics processing unit with CUDA
The Graphics Processing Unit (GPU) is a powerful tool for parallel computing.
In the past years the performance and capabilities of GPUs have increased, and
the Compute Unified Device Architecture (CUDA) - a parallel computing
architecture - has been developed by NVIDIA to utilize this performance in
general purpose computations. Here we show for the first time a possible
application of GPU for environmental studies serving as a basement for decision
making strategies. A stochastic Lagrangian particle model has been developed on
CUDA to estimate the transport and the transformation of the radionuclides from
a single point source during an accidental release. Our results show that
parallel implementation achieves typical acceleration values in the order of
80-120 times compared to CPU using a single-threaded implementation on a 2.33
GHz desktop computer. Only very small differences have been found between the
results obtained from GPU and CPU simulations, which are comparable with the
effect of stochastic transport phenomena in atmosphere. The relatively high
speedup with no additional costs to maintain this parallel architecture could
result in a wide usage of GPU for diversified environmental applications in the
near future.Comment: 5 figure
Quantum Monte Carlo for large chemical systems: Implementing efficient strategies for petascale platforms and beyond
Various strategies to implement efficiently QMC simulations for large
chemical systems are presented. These include: i.) the introduction of an
efficient algorithm to calculate the computationally expensive Slater matrices.
This novel scheme is based on the use of the highly localized character of
atomic Gaussian basis functions (not the molecular orbitals as usually done),
ii.) the possibility of keeping the memory footprint minimal, iii.) the
important enhancement of single-core performance when efficient optimization
tools are employed, and iv.) the definition of a universal, dynamic,
fault-tolerant, and load-balanced computational framework adapted to all kinds
of computational platforms (massively parallel machines, clusters, or
distributed grids). These strategies have been implemented in the QMC=Chem code
developed at Toulouse and illustrated with numerical applications on small
peptides of increasing sizes (158, 434, 1056 and 1731 electrons). Using 10k-80k
computing cores of the Curie machine (GENCI-TGCC-CEA, France) QMC=Chem has been
shown to be capable of running at the petascale level, thus demonstrating that
for this machine a large part of the peak performance can be achieved.
Implementation of large-scale QMC simulations for future exascale platforms
with a comparable level of efficiency is expected to be feasible
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