186 research outputs found
Parallelizing the QUDA Library for Multi-GPU Calculations in Lattice Quantum Chromodynamics
Graphics Processing Units (GPUs) are having a transformational effect on
numerical lattice quantum chromodynamics (LQCD) calculations of importance in
nuclear and particle physics. The QUDA library provides a package of mixed
precision sparse matrix linear solvers for LQCD applications, supporting single
GPUs based on NVIDIA's Compute Unified Device Architecture (CUDA). This
library, interfaced to the QDP++/Chroma framework for LQCD calculations, is
currently in production use on the "9g" cluster at the Jefferson Laboratory,
enabling unprecedented price/performance for a range of problems in LQCD.
Nevertheless, memory constraints on current GPU devices limit the problem sizes
that can be tackled. In this contribution we describe the parallelization of
the QUDA library onto multiple GPUs using MPI, including strategies for the
overlapping of communication and computation. We report on both weak and strong
scaling for up to 32 GPUs interconnected by InfiniBand, on which we sustain in
excess of 4 Tflops.Comment: 11 pages, 7 figures, to appear in the Proceedings of Supercomputing
2010 (submitted April 12, 2010
Quantum ESPRESSO toward the exascale
Quantum ESPRESSO is an open-source distribution of computer codes for quantum-mechanical materials modeling, based on density-functional theory, pseudopotentials, and plane waves, and renowned for its performance on a wide range of hardware architectures, from laptops to massively parallel computers, as well as for the breadth of its applications. In this paper, we present a motivation and brief review of the ongoing effort to port Quantum ESPRESSO onto heterogeneous architectures based on hardware accelerators, which will overcome the energy constraints that are currently hindering the way toward exascale computing
Mixing multi-core CPUs and GPUs for scientific simulation software
Recent technological and economic developments have led to widespread availability of
multi-core CPUs and specialist accelerator processors such as graphical processing units
(GPUs). The accelerated computational performance possible from these devices can be very
high for some applications paradigms. Software languages and systems such as NVIDIA's
CUDA and Khronos consortium's open compute language (OpenCL) support a number of
individual parallel application programming paradigms. To scale up the performance of some
complex systems simulations, a hybrid of multi-core CPUs for coarse-grained parallelism and
very many core GPUs for data parallelism is necessary. We describe our use of hybrid applica-
tions using threading approaches and multi-core CPUs to control independent GPU devices.
We present speed-up data and discuss multi-threading software issues for the applications
level programmer and o er some suggested areas for language development and integration
between coarse-grained and ne-grained multi-thread systems. We discuss results from three
common simulation algorithmic areas including: partial di erential equations; graph cluster
metric calculations and random number generation. We report on programming experiences
and selected performance for these algorithms on: single and multiple GPUs; multi-core CPUs;
a CellBE; and using OpenCL. We discuss programmer usability issues and the outlook and
trends in multi-core programming for scienti c applications developers
Acceleration and Verification of Virtual High-throughput Multiconformer Docking
The work in this dissertation explores the use of massive computational power available through modern supercomputers as a virtual laboratory to aid drug discovery. As of November 2013, Tianhe-2, the fastest supercomputer in the world, has a theoretical performance peak of 54,902 TFlop/s or nearly 55 thousand trillion calculations per second. The Titan supercomputer located at Oak Ridge National Laboratory has 560,640 computing cores that can work in parallel to solve scientific problems. In order to harness this computational power to assist in drug discovery, tools are developed to aid in the preparation and analysis of high-throughput virtual docking screens, a tool to predict how and how well small molecules bind to disease associated proteins and potentially serve as a novel drug candidate. Methods and software for performing large screens are developed that run on high-performance computer systems. The future potential and benefits of using these tools to study polypharmacology and revolutionizing the pharmaceutical industry are also discussed
A Domain-Specific Language and Editor for Parallel Particle Methods
Domain-specific languages (DSLs) are of increasing importance in scientific
high-performance computing to reduce development costs, raise the level of
abstraction and, thus, ease scientific programming. However, designing and
implementing DSLs is not an easy task, as it requires knowledge of the
application domain and experience in language engineering and compilers.
Consequently, many DSLs follow a weak approach using macros or text generators,
which lack many of the features that make a DSL a comfortable for programmers.
Some of these features---e.g., syntax highlighting, type inference, error
reporting, and code completion---are easily provided by language workbenches,
which combine language engineering techniques and tools in a common ecosystem.
In this paper, we present the Parallel Particle-Mesh Environment (PPME), a DSL
and development environment for numerical simulations based on particle methods
and hybrid particle-mesh methods. PPME uses the meta programming system (MPS),
a projectional language workbench. PPME is the successor of the Parallel
Particle-Mesh Language (PPML), a Fortran-based DSL that used conventional
implementation strategies. We analyze and compare both languages and
demonstrate how the programmer's experience can be improved using static
analyses and projectional editing. Furthermore, we present an explicit domain
model for particle abstractions and the first formal type system for particle
methods.Comment: Submitted to ACM Transactions on Mathematical Software on Dec. 25,
201
HARDWARE DESIGN OF MESSAGE PASSING ARCHITECTURE ON HETEROGENEOUS SYSTEM
Heterogeneous multi/many-core chips are commonly used in today’s top tier supercomputers. Similar heterogeneous processing elements — or, computation ac- celerators — are commonly found in FPGA systems. Within both multi/many-core chips and FPGA systems, the on-chip network plays a critical role by connecting these processing elements together. However, The common use of the on-chip network is for point-to-point communication between on-chip components and the memory in- terface. As the system scales up with more nodes, traditional programming methods, such as MPI, cannot effectively use the on-chip network and the off-chip network, therefore could make communication the performance bottleneck.
This research proposes a MPI-like Message Passing Engine (MPE) as part of the on-chip network, providing point-to-point and collective communication primitives in hardware. On one hand, the MPE improves the communication performance by offloading the communication workload from the general processing elements. On the other hand, the MPE provides direct interface to the heterogeneous processing ele- ments which can eliminate the data path going around the OS and libraries. Detailed experimental results have shown that the MPE can significantly reduce the com- munication time and improve the overall performance, especially for heterogeneous computing systems because of the tight coupling with the network. Additionally, a hybrid “MPI+X” computing system is tested and it shows MPE can effectively of- fload the communications and let the processing elements play their strengths on the computation
T-cell epitope prediction and immune complex simulation using molecular dynamics: state of the art and persisting challenges
Atomistic Molecular Dynamics provides powerful and flexible tools for the prediction and analysis of molecular and macromolecular systems. Specifically, it provides a means by which we can measure theoretically that which cannot be measured experimentally: the dynamic time-evolution of complex systems comprising atoms and molecules. It is particularly suitable for the simulation and analysis of the otherwise inaccessible details of MHC-peptide interaction and, on a larger scale, the simulation of the immune synapse. Progress has been relatively tentative yet the emergence of truly high-performance computing and the development of coarse-grained simulation now offers us the hope of accurately predicting thermodynamic parameters and of simulating not merely a handful of proteins but larger, longer simulations comprising thousands of protein molecules and the cellular scale structures they form. We exemplify this within the context of immunoinformatics
Dagstuhl News January - December 2006
"Dagstuhl News" is a publication edited especially for the members of the Foundation "Informatikzentrum Schloss Dagstuhl" to thank them for their support. The News give a summary of the scientific work being done in Dagstuhl. Each Dagstuhl Seminar is presented by a small abstract describing the contents and scientific highlights of the seminar as well as the perspectives or challenges of the research topic
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