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Molecular dynamics is a well-established technique for simulating complex many-particle systems in many areas of physics, chemistry, and astrophysics. The huge computational requirements for simulations of large systems, especially with long-range forces, demand the use of massively parallel computers. Designing efficient algorithms for these problems is a highly non-trivial task. This book contains the invited talks and abstracts presented at a conference by more than 100 researchers from various fields: computer science, solid state physics, high energy physics, polymers, biochemistry, granular materials and astrophysics. Most of the contributions have been written by users of massively parallel computers and deal with practical issues, but there are also contributions tackling more fundamental algorithmic problems.
This book constitutes the thoroughly refereed post-conference proceedings of 12 workshops held at the 21st International Conference on Parallel and Distributed Computing, Euro-Par 2015, in Vienna, Austria, in August 2015. The 67 revised full papers presented were carefully reviewed and selected from 121 submissions. The volume includes papers from the following workshops: BigDataCloud: 4th Workshop on Big Data Management in Clouds - Euro-EDUPAR: First European Workshop on Parallel and Distributed Computing Education for Undergraduate Students - Hetero Par: 13th International Workshop on Algorithms, Models and Tools for Parallel Computing on Heterogeneous Platforms - LSDVE: Third Workshop on Large Scale Distributed Virtual Environments - OMHI: 4th International Workshop on On-chip Memory Hierarchies and Interconnects - PADAPS: Third Workshop on Parallel and Distributed Agent-Based Simulations - PELGA: Workshop on Performance Engineering for Large-Scale Graph Analytics - REPPAR: Second International Workshop on Reproducibility in Parallel Computing - Resilience: 8th Workshop on Resiliency in High Performance Computing in Clusters, Clouds, and Grids - ROME: Third Workshop on Runtime and Operating Systems for the Many Core Era - UCHPC: 8th Workshop on UnConventional High Performance Computing - and VHPC: 10th Workshop on Virtualization in High-Performance Cloud Computing.
This book constitutes revised selected papers from the workshops held at the 27th International Conference on Parallel and Distributed Computing, Euro-Par 2021, which took place in Portugal, in August 2021. The workshops were held virtually due to the coronavirus pandemic. The 39 full papers presented in this volume were carefully reviewed and selected from numerous submissions. The papers cover all aspects of parallel and distributed processing. These range from theory to practice, from small to the largest parallel and distributed systems and infrastructures, from fundamental computational problems to full-edged applications, from architecture, compiler, language and interface design and implementation to tools, support infrastructures, and application performance aspects.
This book constitutes the thoroughly refereed joint post-proceedings of the three International Workshops on Grid Middleware, CoreGrid 2006, the UNICORE Summit 2006, and the Workshop on Petascale Computational Biology and Bioinformatics, held in Dresden, Germany, in August/September 2006, in conjunction with Euro-Par 2006, the 12th International Conference on Parallel Computing.
ParCo2007 marks a quarter of a century of the international conferences on parallel computing that started in Berlin in 1983. The aim of the conference is to give an overview of the developments, applications and future trends in high-performance computing for various platforms.
This book constitutes thoroughly refereed post-conference proceedings of the workshops of the 16th International Conference on Parallel Computing, Euro-Par 2010, held in Ischia, Italy, in August/September 2010. The papers of these 9 workshops HeteroPar, HPCC, HiBB, CoreGrid, UCHPC, HPCF, PROPER, CCPI, and VHPC focus on promotion and advancement of all aspects of parallel and distributed computing.
This book constitutes revised selected papers from the workshops held at the 26th International Conference on Parallel and Distributed Computing, Euro-Par 2020, which took place in Warsaw, Poland, in August 2020. The workshops were held virtually due to the coronavirus pandemic. The 27 full papers presented in this volume were carefully reviewed and selected from 50 submissions. Euro-Par is an annual, international conference in Europe, covering all aspects of parallel and distributed processing. These range from theory to practice, from small to the largest parallel and distributed systems and infrastructures, from fundamental computational problems to full-edged applications, from architecture, compiler, language and interface design and implementation to tools, support infrastructures, and application performance aspects.
Understanding Molecular Simulation: From Algorithms to Applications explains the physics behind the "recipes" of molecular simulation for materials science. Computer simulators are continuously confronted with questions concerning the choice of a particular technique for a given application. A wide variety of tools exist, so the choice of technique requires a good understanding of the basic principles. More importantly, such understanding may greatly improve the efficiency of a simulation program. The implementation of simulation methods is illustrated in pseudocodes and their practical use in the case studies used in the text. Since the first edition only five years ago, the simulation world has changed significantly -- current techniques have matured and new ones have appeared. This new edition deals with these new developments; in particular, there are sections on: - Transition path sampling and diffusive barrier crossing to simulaterare events - Dissipative particle dynamic as a course-grained simulation technique - Novel schemes to compute the long-ranged forces - Hamiltonian and non-Hamiltonian dynamics in the context constant-temperature and constant-pressure molecular dynamics simulations - Multiple-time step algorithms as an alternative for constraints - Defects in solids - The pruned-enriched Rosenbluth sampling, recoil-growth, and concerted rotations for complex molecules - Parallel tempering for glassy Hamiltonians Examples are included that highlight current applications and the codes of case studies are available on the World Wide Web. Several new examples have been added since the first edition to illustrate recent applications. Questions are included in this new edition. No prior knowledge of computer simulation is assumed.