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Rapid subgraph search using parallelism.

A new parallel processing algorithm is reported for subgraph matching. Parallelism is achieved for the first time within the process of node-by-node matching of two individual graphs. A SIMULA program is described for simulating this parallel subgraph search algorithm. Simulation results from a series of chemical substructure search problems show an average utilization of 84% on a 25-processor machine and up to a 24-fold speed enhancement over a single processor. Potential applications include starting material selections for synthesis as well as general substructure search problems.

Chemical Phenomena↗

Accelerating minimap2 for whole-genome alignment.

SUMMARY: Recent advances in long-read sequencing and genome assembly techniques have enabled the generation of high-quality assemblies, often comprising megabase-scale sequences that span entire chromosomes. This results in longer but fewer sequences per genome, which affects the parallelization efficiency of whole-genome alignment tools. Current methods that assign one thread per query sequence now face suboptimal CPU use and longer runtimes because the processing of fewer sequences leaves many threads idle. We present mm2-plus, a fast and efficient method for whole-genome alignment, built upon the commonly used minimap2 aligner. Our improvements include a fine-grained parallel chaining algorithm and a fast method for differentiating primary and secondary chains. These optimizations accelerate the alignment of human, plant, and primate genomes by 1.6× to 7.2× without compromising accuracy. AVAILABILITY AND IMPLEMENTATION: Source code is available at https://github.com/at-cg/mm2-plus and https://doi.org/10.5281/zenodo.18220923.

Sequence Alignment↗

Parallel pattern identification in biological sequences on clusters.

Tandem repeats are ubiquitous sequence features in both prokaryotic and eukaryotic genomes. They are known to cause several inherited neurological diseases in humans. Identifying these patterns is a highly computation-intensive process. Previous parallel implementations use straightforward domain decomposition based on existing sequential algorithms and rely on parallel machines with low-latency interconnection network and fast hardware support for processor synchronization. Our research exploits the superior cost effectiveness and flexibility achieved through low-cost clusters to speed up biological computations by designing communication-efficient parallel algorithms for pattern identification. This paper presents a low communication-overhead parallel algorithm for pattern identification in biological sequences. Given a biological sequence of length n and a pattern of length m, we conclude an algorithm with five computation/communication phases, each requiring O(n) computation time and only O(p) message units. The low communication overhead of the algorithm is essential in achieving reasonable speedups on clusters, where the inter-processor communication latency is usually higher.

Algorithms↗

Parallel replica dynamics with a heterogeneous distribution of barriers: application to n-hexadecane pyrolysis.

Parallel replica dynamics simulation methods appropriate for the simulation of chemical reactions in molecular systems with many conformational degrees of freedom have been developed and applied to study the microsecond-scale pyrolysis of n-hexadecane in the temperature range of 2100-2500 K. The algorithm uses a transition detection scheme that is based on molecular topology, rather than energetic basins. This algorithm allows efficient parallelization of small systems even when using more processors than particles (in contrast to more traditional parallelization algorithms), and even when there are frequent conformational transitions (in contrast to previous implementations of the parallel replica algorithm). The parallel efficiency for pyrolysis initiation reactions was over 90% on 61 processors for this 50-atom system. The parallel replica dynamics technique results in reaction probabilities that are statistically indistinguishable from those obtained from direct molecular dynamics, under conditions where both are feasible, but allows simulations at temperatures as much as 1000 K lower than direct molecular dynamics simulations. The rate of initiation displayed Arrhenius behavior over the entire temperature range, with an activation energy and frequency factor of E(a) = 79.7 kcal/mol and log A/s(-1) = 14.8, respectively, in reasonable agreement with experiment and empirical kinetic models. Several interesting unimolecular reaction mechanisms were observed in simulations of the chain propagation reactions above 2000 K, which are not included in most coarse-grained kinetic models. More studies are needed in order to determine whether these mechanisms are experimentally relevant, or specific to the potential energy surface used.

Journal Article↗

Parallelizing a molecular dynamics algorithm on a multiprocessor workstation using OpenMP.

The atomistic molecular dynamics program YASP has been parallelized for shared-memory computer architectures. Parallelization was restricted to the most CPU-time-consuming parts: neighbor-list construction, calculation of nonbonded, angle and dihedral forces, and constraints. Most of the sequential FORTRAN code was kept; parallel constructs were inserted as compiler directives using the OpenMP standard. Only in the case of the neighbor list did the data structure have to be changed. The parallel code achieves a useful speedup over the sequential version for systems of several thousand atoms and above. On an IBM Regatta p690+, the throughput increases with the number of processors up to a maximum of 12-16 processors depending on the characteristics of the simulated systems. On dual-processor Xeon systems, the speedup is about 1.7.

Journal Article↗

Predicting location and structure of beta-sheet regions using stochastic tree grammars.

We describe and demonstrate the effectiveness of a method of predicting protein secondary structures, beta-sheet regions in particular, using a class of stochastic tree grammars as representational language for their amino acid sequence patterns. The family of stochastic tree grammars we use, the Stochastic Ranked Node Rewriting Grammars (SRNRG), is one of the rare families of stochastic grammars that are expressive enough to capture the kind of long-distance dependencies exhibited by the sequences of beta-sheet regions, and at the same time enjoy relatively efficient processing. We applied our method on real data obtained from the HSSP database and the results obtained are encouraging: Using an SRNRG trained by data of a particular protein, our method was actually able to predict the location and structure of beta-sheet regions in a number of different proteins, whose sequences are less than 25 per cent homologous to the training sequences. The learning algorithm we use is an extension of the 'Inside-Outside' algorithm for stochastic context free grammars, but with a number of significant modifications. First, we restricted the grammars used to be members of the 'linear' subclass of SRNRG, and devised simpler and faster algorithms for this subclass. Secondly, we reduced the alphabet size (i.e. the number of amino acids) by clustering them using their physicochemical properties, gradually through the iterations of the learning algorithm. Finally, we parallelized our parsing algorithm to run on a highly parallel computer, a 32-processor CM-5, and were able to obtain a nearly linear speed-up.(ABSTRACT TRUNCATED AT 250 WORDS)

Algorithms↗

Neural spike classification using parallel selection of all algorithm parameters.

The Forster-Handwerker template-matching algorithm (J. Neurosci. Methods 31 (1990) 109) classifies neuronal spikes according to three parameters selected by the experimenter prior to running the algorithm. Thousands of different combinations of these parameter values are possible producing hundreds of different classifications for each input file. Using a 40-processor Linux-based parallel computing cluster, we ran their algorithm with an effective sampling of all combinations of parameter values in order to generate a list of the classifications that can be generated by the algorithm. A distance measure was used to quantify the similarity between classifications and then to create a distance table containing entries for the distances between all pairs of classifications. Using a self-organizing neural network (SON) and the distance table we group the classifications by similarity and select the best representative classifications that the Forster-Handwerker algorithm can produce.

Action Potentials↗

Modelling of soft tissue deformation for laparoscopic surgery simulation.

Virtual reality based surgical simulator systems offer a very elegant solution to the development of endoscopic surgical trainers. While the graphical performance of commercial systems already makes PC-based simulators viable, the real-time simulation of soft tissue deformation is still the major obstacle in developing simulators for soft-tissue surgery. The goal of the present work is to develop a framework for the full-scale, real-time, finite element simulation of elastic tissue deformation in complex systems such as the human abdomen. The key for such a development is the proper formulation of the model, the development of scalable parallel solution algorithms, and special-purpose parallel hardware. The developed techniques will be used for the implementation of a gynecological laparoscopic VR-trainer system.

Computer Simulation↗

Oscillations and chaos in neural networks: an exactly solvable model.

We consider a randomly diluted higher-order network with noise, consisting of McCulloch-Pitts neurons that interact by Hebbian-type connections. For this model, exact dynamical equations are derived and solved for both parallel and random sequential updating algorithms. For parallel dynamics, we find a rich spectrum of different behaviors including static retrieving and oscillatory and chaotic phenomena in different parts of the parameter space. The bifurcation parameters include first- and second-order neuronal interaction coefficients and a rescaled noise level, which represents the combined effects of the random synaptic dilution, interference between stored patterns, and additional background noise. We show that a marked difference in terms of the occurrence of oscillations or chaos exists between neural networks with parallel and random sequential dynamics.

Animals↗

On an efficient parallelization of exhaustive sequence comparison algorithms on message passing architectures.

We present a new parallel computing approach to the case of exhaustive sequential sequence comparison algorithms on message-passing architectures. In this context a modification of guided self-scheduling as well as efficient buffering strategies are presented. We discuss two specific implementations, one on the Paramid parallel computer, and the other on a cluster of workstations running PVM. In both cases the parallel performance is higher than with any other method presented so far. The code is public domain and can be obtained by anonymous ftp at ftp.cnb.uam.es.

Algorithms↗

Automating parallel implementation of neural learning algorithms.

Neural learning algorithms generally involve a number of identical processing units, which are fully or partially connected, and involve an update function, such as a ramp, a sigmoid or a Gaussian function for instance. Some variations also exist, where units can be heterogeneous, or where an alternative update technique is employed, such as a pulse stream generator. Associated with connections are numerical values that must be adjusted using a learning rule, and and dictated by parameters that are learning rule specific, such as momentum, a learning rate, a temperature, amongst others. Usually, neural learning algorithms involve local updates, and a global interaction between units is often discouraged, except in instances where units are fully connected, or involve synchronous updates. In all of these instances, concurrency within a neural algorithm cannot be fully exploited without a suitable implementation strategy. A design scheme is described for translating a neural learning algorithm from inception to implementation on a parallel machine using PVM or MPI libraries, or onto programmable logic such as FPGAs. A designer must first describe the algorithm using a specialised Neural Language, from which a Petri net (PN) model is constructed automatically for verification, and building a performance model. The PN model can be used to study issues such as synchronisation points, resource sharing and concurrency within a learning rule. Specialised constructs are provided to enable a designer to express various aspects of a learning rule, such as the number and connectivity of neural nodes, the interconnection strategies, and information flows required by the learning algorithm. A scheduling and mapping strategy is then used to translate this PN model onto a multiprocessor template. We demonstrate our technique using a Kohonen and backpropagation learning rules, implemented on a loosely coupled workstation cluster, and a dedicated parallel machine, with PVM libraries.

Algorithms↗

[A study on the interpolation algorithm for the serial-parallel robot-controlled HIFU].

According to the hardware characters of the high intensive focused ultrasound (HIFU) serial-parallel robots, this paper presents an algorithm of 2-grade interpolation scheme which includes the rough and fine interpolations. Both pre-acceleration and post-acceleration are employed to meet the restrictive requirements of coordinated dynamic performance and the detailed procedure of the interpolation algorithm is given too.

Algorithms↗

Multiple sequence alignment by parallel simulated annealing.

We have developed simulated annealing algorithms to solve the problem of multiple sequence alignment. The algorithm was shown to give the optimal solution as confirmed by the rigorous dynamic programming algorithm for three-sequence alignment. To overcome long execution times for simulated annealing, we utilized a parallel computer. A sequential algorithm, a simple parallel algorithm and the temperature parallel algorithm were tested on a problem. The results were compared with the result obtained by a conventional tree-based algorithm where alignments were merged by two-way dynamic programming. Every annealing algorithm produced a better energy value than the conventional algorithm. The best energy value, which probably represents the optimal solution, was reached within a reasonable time by both of the parallel annealing algorithms. We consider the temperature parallel algorithm of simulated annealing to be the most suitable for finding the optimal multiple sequence alignment because the algorithm does not require any scheduling for optimization. The algorithm is also useful for refining multiple alignments obtained by other heuristic methods.

Algorithms↗

An analogue approach to the travelling salesman problem using an elastic net method.

The travelling salesman problem is a classical problem in the field of combinatorial optimization, concerned with efficient methods for maximizing or minimizing a function of many independent variables. Given the positions of N cities, which in the simplest case lie in the plane, what is the shortest closed tour in which each city can be visited once? We describe how a parallel analogue algorithm, derived from a formal model for the establishment of topographically ordered projections in the brain, can be applied to the travelling salesman problem. Using an iterative procedure, a circular closed path is gradually elongated non-uniformly until it eventually passes sufficiently near to all the cities to define a tour. This produces shorter tour lengths than another recent parallel analogue algorithm, scales well with the size of the problem, and is naturally extendable to a large class of optimization problems involving topographic mappings between geometrical structures.

Algorithms↗

Parallelization of a local similarity algorithm.

The local similarity problem is to determine the similar regions within two given sequences. We recently developed a dynamic programming algorithm for the local similarity problem that requires only space proportional to the sum of the two sequence lengths, whereas earlier methods use space proportional to the product of the lengths. In this paper, we describe how to parallelize the new algorithm and present results of experimental studies on an Intel hypercube. The parallel method provides rapid, high-resolution alignments for users of our software toolkit for pairwise sequence comparison, as illustrated here by a comparison of the chloroplast genomes of tobacco and liverwort.

Algorithms↗

Hybrid reconstruction algorithm for x-ray computed tomography.

A hybrid reconstruction algorithm (HRA) is derived for fan beam geometry for use with systems utilizing a linear array of detectors. The algorithm uses fan beam geometry with a modified parallel beam reconstruction formula. The parallel beam algorithm is used with fan beam geometry by a simple geometric conversion and a different back projection formula. Correction for center of rotation shift is done during the back projection. Computer simulations are shown, both with the center of rotation shift uncorrected and corrected.

Algorithms↗

Bit-reproducible parallel phylogenetic tree inference.

MOTIVATION: Phylogenetic trees describe the evolutionary history among biological species based on their genomic data. Maximum likelihood (ML) based phylogenetic inference tools search for the tree and evolutionary model that best explain the observed genomic data. Given the independence of likelihood score calculations between different genomic sites, parallel computation is commonly deployed. This is followed by a parallel summation over the per-site scores to obtain the overall likelihood score of the tree. However, basic arithmetic operations on IEEE 754 floating-point numbers, such as addition and multiplication, inherently introduce rounding errors. Consequently, the order by which floating-point operations are executed affects the exact resulting likelihood value since these operations are not associative. Moreover, parallel reduction algorithms in numerical codes re-associate operations as a function of the core count and cluster network topology, inducing different round-off errors. These low-level deviations can cause heuristic searches to diverge and induce high-level result discrepancies (e.g. yield topologically distinct phylogenies). This effect has also been observed in multiple scientific fields beyond phylogenetics. RESULTS: We observe that varying the degree of parallelism results in diverging phylogenetic tree searches (high-level results) for over 31% out of 10&#xa0;179 empirical datasets. More importantly, 8% of these diverging datasets yield trees that are statistically significantly worse than the best-known ML tree for the dataset (AU-test, P&#x2009;<&#x2009;.05). To alleviate this, we develop a variant of the widely used phylogenetic inference tool RAxML-NG, which does yield bit-reproducible results under varying core-counts, with a slowdown of only 0%-12.7% (median 0.8%) on up to 768 cores. For this, we introduce the ReproRed reduction algorithm, which yields bit-identical results under varying core-counts, by maintaining a fixed operation order that is independent of the communication pattern. ReproRed is thus applicable to all associative reduction operations-in contrast to competitors, which are confined to summation. Our ReproRed reduction algorithm only exchanges the theoretical minimum number of messages, overlaps communication with computation, and utilizes fast base-cases for local reductions. ReproRed is able to all-reduce (via a subsequent broadcast) 4.1&#xd7;106 operands across 48-768 cores in 19.7-48.61&#x2009;&#x3bc;s, thereby exhibiting a slowdown of 13%-93% over a non-reproducible all-reduce algorithm. ReproRed outperforms the state-of-the-art reproducible all-reduction algorithm ReproBLAS (offers summation only) beyond 10&#xa0;000 elements per core. In summary, we re-assess non-reproducibility in parallel phylogenetic inference, present the first bit-reproducible parallel phylogenetic inference tool, as well as introduce a general algorithm and open-source code for conducting reproducible associative parallel reduction operations. AVAILABILITY AND IMPLEMENTATION: ReproRed: https://doi.org/10.5281/zenodo.15004918 (LGPL)-Reproducible RAxML-NG version https://doi.org/10.5281/zenodo.15017407 (GPL).

Phylogeny↗

High-performance exact algorithms for motif search.

OBJECTIVE: The human genome project has resulted in the generation of voluminous biological data. Novel computational techniques are called for to extract useful information from this data. One such technique is that of finding patterns that are repeated over many sequences (and possibly over many species). In this paper we study the problem of identifying meaningful patterns (i.e., motifs) from biological data, the motif search problem. METHODS: The general version of the motif search problem is NP-hard. Numerous algorithms have been proposed in the literature to solve this problem. Many of these algorithms fall under the category of heuristics. We concentrate on exact algorithms in this paper. In particular, we concentrate on two different versions of the motif search problem and offer exact algorithms for them. RESULTS: In this paper we present algorithms for two versions of the motif search problem. All of our algorithms are elegant and use only such simple data structures as arrays. For the first version of the problem described as Problem 1 in the paper, we present a simple sorting based algorithm, SMS (Simple Motif Search). This algorithm has been coded and experimental results have been obtained. For the second version of the problem (described in the paper as Problem 2), we present two different algorithms--a deterministic algorithm (called DMS) and a randomized algorithm (Monte Carlo algorithm). We also show how these algorithms can be parallelized. CONCLUSIONS: All the algorithms proposed in this paper are improvements over existing algorithms for these versions of motif search in biological sequence data. The algorithms presented have the potential of performing well in practice.

Algorithms↗