Abstract

The Gillespie Stochastic Simulation Algorithm (GSSA) and its variants are cornerstone techniques to simulate reaction kinetics in situations where the concentration of the reactant is too low to allow deterministic techniques such as differential equations. The inherent limitations of the GSSA include the time required for executing a single run and the need for multiple runs for parameter sweep exercises due to the stochastic nature of the simulation. Even very efficient variants of GSSA are prohibitively expensive to compute and perform parameter sweeps. Here we present a novel variant of the exact GSSA that is amenable to acceleration by using graphics processing units (GPUs). We parallelize the execution of a single realization across threads in a warp (fine-grained parallelism). A warp is a collection of threads that are executed synchronously on a single multi-processor. Warps executing in parallel on different multi-processors (coarse-grained parallelism) simultaneously generate multiple trajectories. Novel data-structures and algorithms reduce memory traffic, which is the bottleneck in computing the GSSA. Our benchmarks show an 8×−120× performance gain over various state-of-the-art serial algorithms when simulating different types of models.

Highlights

  • Mechanistic modeling of biological systems requires the simulation of complex sets of interconnected chemical reaction channels

  • The processes that occur in such biochemical systems can be modelled using the Chemical Master Equation (CME) [1], which describes the time evolution of the probability density function (PDF) of the system state

  • We compared the performance of graphics processing units (GPUs)-Optimized Direct Method (ODM) with ODM, composition rejection (CR), Sorting Partial-propensity Direct Method (SPDM), propensity Stochastic Simulation Algorithm (PSSA)-CR

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Summary

Introduction

Mechanistic modeling of biological systems requires the simulation of complex sets of interconnected chemical reaction channels. Deterministic approaches are applicable when the number of molecules of the reactants is large enough such that the state of the system can be tracked in terms of the concentrations of the reactants with real numbers. The time evolution of the system state is governed by a set of non-linear coupled differential equations. The processes that occur in such biochemical systems can be modelled using the Chemical Master Equation (CME) [1], which describes the time evolution of the probability density function (PDF) of the system state. The Gillespie Stochastic Simulation Algorithm (GSSA) [2] and its variants [3,4] are the most popular Monte Carlo schemes that are used to solve the CME

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