Roland Ewald, J. Himmelspach, M. Jeschke, Stefan Leye, A. Uhrmacher
{"title":"Performance Issues in Evaluating Models and Designing Simulation Algorithms","authors":"Roland Ewald, J. Himmelspach, M. Jeschke, Stefan Leye, A. Uhrmacher","doi":"10.1109/HIBI.2009.16","DOIUrl":"https://doi.org/10.1109/HIBI.2009.16","url":null,"abstract":"The increase and diversity of simulation methods bears witness of the need for more efficient discrete event simulations in computational biology – but how efficient are those methods, and how to ensure an efficient simulation for a concrete model?As the performance of simulation methods depends on the model, the simulator, and the infrastructure, general answers to those questions are likely to remain illusive; they have to besought individually and experimentally instead. This requires configurable implementations of many algorithms, means to define and conduct meaningful experiments on them, and mechanisms for storing and analyzing observed performance data.In this paper, we first overview basic approaches for improving simulation performance and illustrate the challenges when comparing different methods. We then argue that providing all the aforementioned components in a single tool, in our case the open source modeling and simulation framework JAMES II,reveals many synergies in effectively pursuing both questions.This is exemplified by presenting results of recent studies and introducing a new component to swiftly evaluate simulator code changes against previous experimental data.","PeriodicalId":403061,"journal":{"name":"2009 International Workshop on High Performance Computational Systems Biology","volume":"65 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2009-10-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"123363824","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
P. Burrage, Kevin Burrage, K. Kurowski, Michal T. Lorenc, Dan V. Nicolau, M. Swain, M. Ragan
{"title":"A Parallel Plasma Membrane Simulation","authors":"P. Burrage, Kevin Burrage, K. Kurowski, Michal T. Lorenc, Dan V. Nicolau, M. Swain, M. Ragan","doi":"10.1109/HIBI.2009.18","DOIUrl":"https://doi.org/10.1109/HIBI.2009.18","url":null,"abstract":"The plasma membrane protects a cell and even though it is only about 10nm thick it is an incredibly complex and crowded environment, with ensembles of channels, membrane and trans-membrane proteins and microdomains. Hence modelling transport and dynamical processes on the plasma membrane is computationally demanding and in order for a simulation to model an entire cell membrane for several real-time seconds, a high-performance computing implementation is essential. Here we describe the domain decomposition of a plasma membrane simulation in a grid-computing environment. We discuss the issues that arise in balancing the communication requirements with the computational complexity, in both a master-slave and a slave-slave communication model.We also discuss performance and fidelity limitations arising through the necessity of frequent inter-process communication. This parallel implementation will allow systems biology researchers to analyse computationally the complex dynamical processes taking place on an entire cell membrane over a non-trivial time scale.","PeriodicalId":403061,"journal":{"name":"2009 International Workshop on High Performance Computational Systems Biology","volume":"47 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2009-10-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"132980671","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Real-Time Clustering of Datasets with Hardware Embedded Neuromorphic Neural Networks","authors":"L. Bakó","doi":"10.1109/HIBI.2009.24","DOIUrl":"https://doi.org/10.1109/HIBI.2009.24","url":null,"abstract":"Neuromorphic artificial neural networks attempt to understand the essential computations that take place in the dense networks of interconnected neurons making up the central nervous systems in living creatures. This paper demonstrates that artificial spiking neural networks, – built to resemble the biological model– encoding information in the timing of single spikes are capable of computing and learning clusters from realistic data. It shows how a spiking neural network based on spike-time coding can successfully perform unsupervised and supervised clustering on real-world data. A temporal encoding of continuously valued data is developed. These models are validated through software simulation and then used to develop suitable hardware implementations on FPGA circuits. Fully parallel implementations are investigated and compared with solutions that make use of embedded soft-core microcontrollers to implement some of the most resource-consuming components of the artificial neural network. Details of the implementation are given, with test bench description. Measurement results are presented and compared to related findings in the specific literature.","PeriodicalId":403061,"journal":{"name":"2009 International Workshop on High Performance Computational Systems Biology","volume":"9 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2009-10-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"115860912","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"The JAMES II Framework for Modeling and Simulation","authors":"J. Himmelspach, A. Uhrmacher","doi":"10.1109/HIBI.2009.20","DOIUrl":"https://doi.org/10.1109/HIBI.2009.20","url":null,"abstract":"JAMES II is a general and open framework based on the “Plug’n simulate” concept, which enables developers to integrate their modeling and simulation methodological ideas into, and to create their applications upon an existing framework.This concept together with currently more than 400 plug-ins,and an explicit representation and storage of experiments ease developing modeling and simulation methods and contribute to a systematic experimental evaluation of methods. Modelers benefit from the flexibility that the framework provides with respect to modeling, simulation, and analysis methods, supporting effective and efficient simulation studies, and the well tested methods add to the credibility of the results achieved.","PeriodicalId":403061,"journal":{"name":"2009 International Workshop on High Performance Computational Systems Biology","volume":"19 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2009-10-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"122506873","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
B. Wang, Yiping Yao, Yuliang Zhao, Bonan Hou, Shaoliang Peng
{"title":"Experimental Analysis of Optimistic Synchronization Algorithms for Parallel Simulation of Reaction-Diffusion Systems","authors":"B. Wang, Yiping Yao, Yuliang Zhao, Bonan Hou, Shaoliang Peng","doi":"10.1109/HIBI.2009.22","DOIUrl":"https://doi.org/10.1109/HIBI.2009.22","url":null,"abstract":"With the increasing demands for large-scale and fine-resolution models, simulations of the reaction-diffusion systems are becoming more and more time consuming. Combined with the Stochastic Simulation Method (SSA), the Parallel Discrete-Event Simulation (PDES) is a promising approach to utilize the parallelism in these models. Since synchronization algorithms play the key role in PDES, in this paper, we experimentally investigate the performance and scalability of optimistic synchronization algorithms in simulations of reaction-diffusion systems. First, the Abstract Next Subvolume Method(ANSM), a variant of the Next Subvolume Method (NSM), is presented. It integrates the logical process (LP) based modeling paradigm with several simulation algorithms including both sequential and parallel execution. Second, based on ANSM, three optimistic synchronization algorithms, including a pure optimistic approach, an optimistic approach with risk-free message sending,and a hybrid approach combined the above two are respectively plugged into the simulation. Third, a group of experiments are conducted to study the characteristics of the synchronization algorithms in the parallel simulation of a typical reaction-diffusion systems. The results show that comparing with the pure optimistic approaches, moderate optimistic approaches are more suitable for the stochastic simulation of reaction-diffusion systems, with respect to both the performance and the scalability.","PeriodicalId":403061,"journal":{"name":"2009 International Workshop on High Performance Computational Systems Biology","volume":"5 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2009-10-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"126546035","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Deployment of a Regularized Feature Selection Framework on an Overlay Desktop Grid","authors":"A. Barla, M. Ferrante","doi":"10.1109/HIBI.2009.15","DOIUrl":"https://doi.org/10.1109/HIBI.2009.15","url":null,"abstract":"We present an inexpensive solution to overcome the computational challenges of a state-of-the art feature selection framework. The algorithm relies on two nested loops of cross validation that allow the optimal choice for the regularization parameters resulting in a computationally expensive procedure. In order to speed up the process, we perform the loops on a desktop grid facility deployed on PCs in computer rooms as virtual machines connected through a VPN. The local grid shares resources with similar grids managed by other North Italian universities.","PeriodicalId":403061,"journal":{"name":"2009 International Workshop on High Performance Computational Systems Biology","volume":"25 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2009-10-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"123061402","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"On the Performances in Simulation of Parallel Databases: An Overview on the Most Recent Techniques for Query Optimization","authors":"A. Sadat, P. Lecca","doi":"10.1109/HIBI.2009.25","DOIUrl":"https://doi.org/10.1109/HIBI.2009.25","url":null,"abstract":"The query optimization is a very big field in the context of database management.It has been studied in a great variety of contexts and from many different perspectives, giving rise to several diverse solutions in each case. The purpose of this paper is to primarily provide a comprehensive review and discussion of the core problems which the techniques of query optimization generally cope with by simulating a parallel database environment in different processing units. In addition to that this paper focuses on the skewing problem in parallel database architectures with proper survey of literature.","PeriodicalId":403061,"journal":{"name":"2009 International Workshop on High Performance Computational Systems Biology","volume":"258 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2009-10-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"123907935","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
F. Scharinger, Fiona J L Reid, Paul Graham, A. Trew, A. Tenesa, S. Farrington, H. Campbell, M. Dunlop
{"title":"The Search for Gene-Gene Interactions in Colorectal Cancer: Using HPC to Overcome Computational Barriers","authors":"F. Scharinger, Fiona J L Reid, Paul Graham, A. Trew, A. Tenesa, S. Farrington, H. Campbell, M. Dunlop","doi":"10.1109/HIBI.2009.26","DOIUrl":"https://doi.org/10.1109/HIBI.2009.26","url":null,"abstract":"UK National Cancer Registration data indicates that some35, 000 people each year are diagnosed with colorectal cancer (cancer of the large bowel and rectum) and 16, 000 die from the disease. The Colon Cancer Genetics Group (CCGG) at the University of Edinburgh investigates the relationship between genetic markers and colorectal cancer by using a significant part (560, 000 markers, 1000 cases, 1000 controls) of the biggest genotypic data set for large bowel cancer. However, the analysis is virtually intractable for a PC-based researcher (theoretical runtime of 400 days; 3.3TB of memory and hard disk space). CCGG collaborated with EPCC, the supercomputing centre of the University of Edinburgh, to optimise and parallelise the analysis code. We achieved a runtime of approximately 5 hours on 512 processor cores on HECToR, the national supercomputer of the UK. The use of EPCC’s skills and HPC resources has enabled CCGG to explore new territory for genetic marker analysis in colorectal cancer.","PeriodicalId":403061,"journal":{"name":"2009 International Workshop on High Performance Computational Systems Biology","volume":"11 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2009-10-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"116996774","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Cellular Level Agent Based Modelling on the Graphics Processing Unit","authors":"P. Richmond, S. Coakley, D. Romano","doi":"10.1109/HIBI.2009.12","DOIUrl":"https://doi.org/10.1109/HIBI.2009.12","url":null,"abstract":"Cellular level agent based modelling is reliant on either sequential processing environments or expensive and largely unavailable PC grids. The GPU offers an alternative architecture for such systems, however the steep learning curve associated with the GPUs data parallel architecture has previously limited the uptake of this emerging technology. In this paper we demonstrate a template driven agent architecture which provides a mapping of XML model specifications and C language scripting to optimised Compute Unified Device Architecture (CUDA) for the GPU. Our work is validated though the implementation of a Keratinocyte model using limited range message communication with non linear time simulation steps to resolve inter cellular forces. The performance gain achieved over existing modelling techniques reduces simulation times from hours to seconds. The improvement of simulation performance allows us to present a real time visualisation technique which was previously unobtainable.","PeriodicalId":403061,"journal":{"name":"2009 International Workshop on High Performance Computational Systems Biology","volume":"1 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2009-10-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"123459840","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"k-PathA: k-shortest Path Algorithm","authors":"Alexander Ullrich, C. Forst","doi":"10.1109/HIBI.2009.21","DOIUrl":"https://doi.org/10.1109/HIBI.2009.21","url":null,"abstract":"One important aspect of computational systems biology includes the identification and analysis of functional response networks within large biochemical networks. These functional response networks represent the response of a biological system under a particular experimental condition which can be used to pinpoint critical biological processes.For this purpose, we have developed a novel algorithm to calculate response networks as scored/weighted sub-graphs spanned by k-shortest simple (loop free) paths. The k-shortest simple path algorithm is based on a forward/backward chaining approach synchronized between pairs of processors. The algorithm scales linear with the number of processors used. The algorithm implementation is using a Linux cluster platform, MPI lam and mpiJava messaging as well as the Java language for the application.The algorithm is performed on a hybrid human network consisting of 45,041 nodes and 438,567 interactions together with gene expression information obtained from human cell-lines infected by influenza virus. Its response networks show the early innate immune response and virus triggered processes within human epithelial cells. Especially under the imminent threat of a pandemic caused by novel influenza strains, such as the current H1N1 strain, these analyses are crucial for a comprehensive understanding of molecular processes during early phases of infection. Such a systems level understanding may aid in the identification of therapeutic markers and in drug development for diagnosis and finally prevention of a potentially dangerous disease.","PeriodicalId":403061,"journal":{"name":"2009 International Workshop on High Performance Computational Systems Biology","volume":"72 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2009-10-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"131060459","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}