16,570 research outputs found
Reproducibility, accuracy and performance of the Feltor code and library on parallel computer architectures
Feltor is a modular and free scientific software package. It allows
developing platform independent code that runs on a variety of parallel
computer architectures ranging from laptop CPUs to multi-GPU distributed memory
systems. Feltor consists of both a numerical library and a collection of
application codes built on top of the library. Its main target are two- and
three-dimensional drift- and gyro-fluid simulations with discontinuous Galerkin
methods as the main numerical discretization technique. We observe that
numerical simulations of a recently developed gyro-fluid model produce
non-deterministic results in parallel computations. First, we show how we
restore accuracy and bitwise reproducibility algorithmically and
programmatically. In particular, we adopt an implementation of the exactly
rounded dot product based on long accumulators, which avoids accuracy losses
especially in parallel applications. However, reproducibility and accuracy
alone fail to indicate correct simulation behaviour. In fact, in the physical
model slightly different initial conditions lead to vastly different end
states. This behaviour translates to its numerical representation. Pointwise
convergence, even in principle, becomes impossible for long simulation times.
In a second part, we explore important performance tuning considerations. We
identify latency and memory bandwidth as the main performance indicators of our
routines. Based on these, we propose a parallel performance model that predicts
the execution time of algorithms implemented in Feltor and test our model on a
selection of parallel hardware architectures. We are able to predict the
execution time with a relative error of less than 25% for problem sizes between
0.1 and 1000 MB. Finally, we find that the product of latency and bandwidth
gives a minimum array size per compute node to achieve a scaling efficiency
above 50% (both strong and weak)
Curriculum Guidelines for Undergraduate Programs in Data Science
The Park City Math Institute (PCMI) 2016 Summer Undergraduate Faculty Program
met for the purpose of composing guidelines for undergraduate programs in Data
Science. The group consisted of 25 undergraduate faculty from a variety of
institutions in the U.S., primarily from the disciplines of mathematics,
statistics and computer science. These guidelines are meant to provide some
structure for institutions planning for or revising a major in Data Science
AiiDA: Automated Interactive Infrastructure and Database for Computational Science
Computational science has seen in the last decades a spectacular rise in the
scope, breadth, and depth of its efforts. Notwithstanding this prevalence and
impact, it is often still performed using the renaissance model of individual
artisans gathered in a workshop, under the guidance of an established
practitioner. Great benefits could follow instead from adopting concepts and
tools coming from computer science to manage, preserve, and share these
computational efforts. We illustrate here our paradigm sustaining such vision,
based around the four pillars of Automation, Data, Environment, and Sharing. We
then discuss its implementation in the open-source AiiDA platform
(http://www.aiida.net), that has been tuned first to the demands of
computational materials science. AiiDA's design is based on directed acyclic
graphs to track the provenance of data and calculations, and ensure
preservation and searchability. Remote computational resources are managed
transparently, and automation is coupled with data storage to ensure
reproducibility. Last, complex sequences of calculations can be encoded into
scientific workflows. We believe that AiiDA's design and its sharing
capabilities will encourage the creation of social ecosystems to disseminate
codes, data, and scientific workflows.Comment: 30 pages, 7 figure
Report on the Third Workshop on Sustainable Software for Science: Practice and Experiences (WSSSPE3)
This report records and discusses the Third Workshop on Sustainable Software
for Science: Practice and Experiences (WSSSPE3). The report includes a
description of the keynote presentation of the workshop, which served as an
overview of sustainable scientific software. It also summarizes a set of
lightning talks in which speakers highlighted to-the-point lessons and
challenges pertaining to sustaining scientific software. The final and main
contribution of the report is a summary of the discussions, future steps, and
future organization for a set of self-organized working groups on topics
including developing pathways to funding scientific software; constructing
useful common metrics for crediting software stakeholders; identifying
principles for sustainable software engineering design; reaching out to
research software organizations around the world; and building communities for
software sustainability. For each group, we include a point of contact and a
landing page that can be used by those who want to join that group's future
activities. The main challenge left by the workshop is to see if the groups
will execute these activities that they have scheduled, and how the WSSSPE
community can encourage this to happen
Research and Education in Computational Science and Engineering
Over the past two decades the field of computational science and engineering
(CSE) has penetrated both basic and applied research in academia, industry, and
laboratories to advance discovery, optimize systems, support decision-makers,
and educate the scientific and engineering workforce. Informed by centuries of
theory and experiment, CSE performs computational experiments to answer
questions that neither theory nor experiment alone is equipped to answer. CSE
provides scientists and engineers of all persuasions with algorithmic
inventions and software systems that transcend disciplines and scales. Carried
on a wave of digital technology, CSE brings the power of parallelism to bear on
troves of data. Mathematics-based advanced computing has become a prevalent
means of discovery and innovation in essentially all areas of science,
engineering, technology, and society; and the CSE community is at the core of
this transformation. However, a combination of disruptive
developments---including the architectural complexity of extreme-scale
computing, the data revolution that engulfs the planet, and the specialization
required to follow the applications to new frontiers---is redefining the scope
and reach of the CSE endeavor. This report describes the rapid expansion of CSE
and the challenges to sustaining its bold advances. The report also presents
strategies and directions for CSE research and education for the next decade.Comment: Major revision, to appear in SIAM Revie
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