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A parallel code has been written in FORTRAN90, C, and MPI for the analysis of biological simulation data. Using a master/slave algorithm, the software operates on AMBER generated trajectory data using either UNIX or MPI file IO, and it…

Computational Physics · Physics 2008-08-25 David N. Lebard

Due to the intrinsic complexity and nonlinearity of chemical reactions, direct applications of traditional machine learning algorithms may face with many difficulties. In this study, through two concrete examples with biological background,…

Molecular Networks · Quantitative Biology 2020-06-02 Wuyue Yang , Liangrong Peng , Yi Zhu , Liu Hong

We created an efficient algorithm suitable for graphics processing units (GPUs) to perform Monte Carlo simulations of a subset of reaction-diffusion models. The algorithm uses techniques that are specific to GPU programming, and combines…

Computational Physics · Physics 2013-03-06 R. D. Schram

The auto differentiable simulation is a type of simulation that outputs of the simulation include not only the simulation result itself, but also their derivatives with respect to various input parameters. It provides an efficient method to…

Computational Physics · Physics 2025-12-01 Ji Qianga , Yue Hao , Allen Qiang , Jinyu Wan

We propose that the behaviour of non-linear media can be controlled automatically through coevolutionary systems. By extension, forms of unconventional computing, i.e., massively parallel non-linear computers, can be realised by such an…

Emerging Technologies · Computer Science 2012-12-13 Christopher Stone , Rita Toth , Ben de Lacy Costello , Larry Bull , Andrew Adamatzky

This work presents a comprehensive performance analysis and optimization of a multiscale agent-based cellular simulation. The optimizations applied are guided by detailed performance analysis and include memory management, load balance, and…

Distributed, Parallel, and Cluster Computing · Computer Science 2023-06-28 Marc Clascà , Marta Garcia-Gasulla , Arnau Montagud , Jose Carbonell Caballero , Alfonso Valencia

In this talk I discuss the general question of the portability of Molecular Dynamics codes for diffusive systems on parallel computers of the APE family. The intrinsic single precision arithmetics of the today available APE platforms does…

Biological Physics · Physics 2009-10-30 G. La Penna , S. Letardi , V. Minicozzi , S. Morante , G. C. Rossi , G. Salina

We develop a parallel rejection algorithm to tackle the problem of low acceptance in Monte Carlo methods, and apply it to the simulation of the hopping conduction in Coulomb glasses using Graphics Processing Units, for which we also…

Disordered Systems and Neural Networks · Physics 2014-08-19 Ezequiel E. Ferrero , Alejandro B. Kolton , Matteo Palassini

Probabilistic cellular automata (PCA) are used to model a variety of discrete spatially extended systems undergoing parallel-updating. We propose an embedding of a number of classical nonequilibrium concepts in the PCA-world. We start from…

Statistical Mechanics · Physics 2017-01-17 Christian Maes

Quantum cellular automata are alternative quantum-computing paradigms to quantum Turing machines and quantum circuits. Their working mechanisms are inherently automated, therefore measurement free, and they act in a translation invariant…

Quantum Physics · Physics 2025-07-28 Thiago L. M. Guedes , Don Winter , Markus Müller

Recent advances in random-walk particle-tracking have enabled direct simulation of mixing and reactions on particles by allowing the particles to interact with each other using a multi-point mass transfer scheme. The mass transfer scheme…

Computational Physics · Physics 2019-04-22 Nicholas B. Engdahl , Michael J. Schmidt , David A. Benson

The Random Phase Approximation (RPA) for correlation energy in the grid-based projector augmented wave (gpaw) code is accelerated by porting to the Graphics Processing Unit (GPU) architecture. The acceleration is achieved by grouping…

Computational Physics · Physics 2013-07-31 Jun Yan , Lin Li , Christopher O'Grady

We propose using Probabilistic Cellular Automata (PCA) to address inverse problems with the Bayesian approach. In particular, we use PCA to sample from an approximation of the posterior distribution. The peculiar feature of PCA is their…

Computation · Statistics 2026-03-24 Danilo Costarelli , Michele Piconi , Alessio Troiani

We provide a mathematically proven parallelization scheme for particle methods on distributed-memory computer systems. Particle methods are a versatile and widely used class of algorithms for computer simulations and numerical predictions…

Distributed, Parallel, and Cluster Computing · Computer Science 2024-01-05 Johannes Pahlke , Ivo F. Sbalzarini

Living cells use readout molecules to record the state of receptor proteins, similar to measurements or copies in typical computational devices. But is this analogy rigorous? Can cells be optimally efficient, and if not, why? We show that,…

Molecular Networks · Quantitative Biology 2017-04-12 Thomas E. Ouldridge , Christopher C. Govern , Pieter Rein ten Wolde

A small-world cellular automaton network has been formulated to simulate the long-range interactions of complex networks using unconventional computing methods in this paper. Conventional cellular automata use local updating rules. The new…

Cellular Automata and Lattice Gases · Physics 2010-03-26 Xin-She Yang , Young Z. L. Yang

Cellular automata are a famous model of computation, yet it is still a challenging task to assess the computational capacity of a given automaton; especially when it comes to showing negative results. In this paper, we focus on studying…

Formal Languages and Automata Theory · Computer Science 2024-05-14 Barbora Hudcová , Jakub Krásenský

We present in this paper our work regarding simulating a type of P system known as a spiking neural P system (SNP system) using graphics processing units (GPUs). GPUs, because of their architectural optimization for parallel computations,…

Distributed, Parallel, and Cluster Computing · Computer Science 2011-04-13 Francis Cabarle , Henry Adorna , Miguel A. Martinez-del-Amor

Prior work on Automatically Scalable Computation (ASC) suggests that it is possible to parallelize sequential computation by building a model of whole-program execution, using that model to predict future computations, and then…

Distributed, Parallel, and Cluster Computing · Computer Science 2018-09-21 Peter Kraft , Amos Waterland , Daniel Y Fu , Anitha Gollamudi , Shai Szulanski , Margo Seltzer

Quantum cellular automata consist in arrays of identical finite-dimensional quantum systems, evolving in discrete-time steps by iterating a unitary operator G. Moreover the global evolution G is required to be causal (it propagates…

Quantum Physics · Physics 2019-09-09 Pablo Arrighi
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