Status and Future Perspectives for Lattice Gauge Theory Calculations to the Exascale and Beyond

In this and a set of companion whitepapers, the USQCD Collaboration lays out a program of science and computing for lattice gauge theory. These whitepapers describe how calculation using lattice QCD (and other gauge theories) can aid the interpretation of ongoing and upcoming experiments in particle and nuclear physics, as well as inspire new ones.Comment: 44 pages. 1 of USQCD whitepapers

O-Palm: an open source dynamic parallel coupler

Since 1996 CERFACS has been developing the PALM parallel coupler, which is currently used for more than 50 research and industrial projects ranging from operational data assimilation to multi-physics modelling, from climate change impact assessment to fluid and structure interactions. It can be defined a dynamic coupler for its ability to deal with situations where the component execution scheduling and the data exchange patterns cannot be entirely defined before execution. Under the name O-PALM, it is now open source (LGPL license). This document provides some highlights on the design of PALM and on the main implementation choices and a brief description of some representative applications

Achieving High Speed CFD simulations: Optimization, Parallelization, and FPGA Acceleration for the unstructured DLR TAU Code

Today, large scale parallel simulations are fundamental tools to handle complex problems. The number of processors in current computation platforms has been recently increased and therefore it is necessary to optimize the application performance and to enhance the scalability of massively-parallel systems. In addition, new heterogeneous architectures, combining conventional processors with specific hardware, like FPGAs, to accelerate the most time consuming functions are considered as a strong alternative to boost the performance. In this paper, the performance of the DLR TAU code is analyzed and optimized. The improvement of the code efficiency is addressed through three key activities: Optimization, parallelization and hardware acceleration. At first, a profiling analysis of the most time-consuming processes of the Reynolds Averaged Navier Stokes flow solver on a three-dimensional unstructured mesh is performed. Then, a study of the code scalability with new partitioning algorithms are tested to show the most suitable partitioning algorithms for the selected applications. Finally, a feasibility study on the application of FPGAs and GPUs for the hardware acceleration of CFD simulations is presented

Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials

Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave). Quantum ESPRESSO stands for "opEn Source Package for Research in Electronic Structure, Simulation, and Optimization". It is freely available to researchers around the world under the terms of the GNU General Public License. Quantum ESPRESSO builds upon newly-restructured electronic-structure codes that have been developed and tested by some of the original authors of novel electronic-structure algorithms and applied in the last twenty years by some of the leading materials modeling groups worldwide. Innovation and efficiency are still its main focus, with special attention paid to massively-parallel architectures, and a great effort being devoted to user friendliness. Quantum ESPRESSO is evolving towards a distribution of independent and inter-operable codes in the spirit of an open-source project, where researchers active in the field of electronic-structure calculations are encouraged to participate in the project by contributing their own codes or by implementing their own ideas into existing codes.Comment: 36 pages, 5 figures, resubmitted to J.Phys.: Condens. Matte

Coupling DSM-based Parallel Applications

When coupling applications running on distributed memory architectures or clusters, the coupling library must adapt to the distribution of the data in the memory of each computation node. The library must be prepared to redistribute the data when the coupled applications use different data mappings or when the number of processors of the two architectures are different. Mome is a user-level software DSM which allows programs running on a distributed memory architecture or cluster to create segments and to share data objects through memory mapping. The segments of the DSM form a simple linear address space where all shared objects of applications are allocated. The Mome coupling library accesses the data through mappings of the DSM segments on the memories of the communication threads. The parallel communication threads are distributed on the computation nodes and exploit the communication capacity of each processor. The data are moved directly between the DSM segments and the transfers do not rely on any knowledge on the application use of these segments

Multiscale Universal Interface: A Concurrent Framework for Coupling Heterogeneous Solvers

Concurrently coupled numerical simulations using heterogeneous solvers are powerful tools for modeling multiscale phenomena. However, major modifications to existing codes are often required to enable such simulations, posing significant difficulties in practice. In this paper we present a C++ library, i.e. the Multiscale Universal Interface (MUI), which is capable of facilitating the coupling effort for a wide range of multiscale simulations. The library adopts a header-only form with minimal external dependency and hence can be easily dropped into existing codes. A data sampler concept is introduced, combined with a hybrid dynamic/static typing mechanism, to create an easily customizable framework for solver-independent data interpretation. The library integrates MPI MPMD support and an asynchronous communication protocol to handle inter-solver information exchange irrespective of the solvers' own MPI awareness. Template metaprogramming is heavily employed to simultaneously improve runtime performance and code flexibility. We validated the library by solving three different multiscale problems, which also serve to demonstrate the flexibility of the framework in handling heterogeneous models and solvers. In the first example, a Couette flow was simulated using two concurrently coupled Smoothed Particle Hydrodynamics (SPH) simulations of different spatial resolutions. In the second example, we coupled the deterministic SPH method with the stochastic Dissipative Particle Dynamics (DPD) method to study the effect of surface grafting on the hydrodynamics properties on the surface. In the third example, we consider conjugate heat transfer between a solid domain and a fluid domain by coupling the particle-based energy-conserving DPD (eDPD) method with the Finite Element Method (FEM).Comment: The library source code is freely available under the GPLv3 license at http://www.cfm.brown.edu/repo/release/MUI

High performance computing of explicit schemes for electrofusion jointing process based on message-passing paradigm

The research focused on heterogeneous cluster workstations comprising of a number of CPUs in single and shared architecture platform. The problem statements under consideration involved one dimensional parabolic equations. The thermal process of electrofusion jointing was also discussed. Numerical schemes of explicit type such as AGE, Brian, and Charlies Methods were employed. The parallelization of these methods were based on the domain decomposition technique. Some parallel performance measurement for these methods were also addressed. Temperature profile of the one dimensional radial model of the electrofusion process were also given