2,048 research outputs found
Tackling Exascale Software Challenges in Molecular Dynamics Simulations with GROMACS
GROMACS is a widely used package for biomolecular simulation, and over the
last two decades it has evolved from small-scale efficiency to advanced
heterogeneous acceleration and multi-level parallelism targeting some of the
largest supercomputers in the world. Here, we describe some of the ways we have
been able to realize this through the use of parallelization on all levels,
combined with a constant focus on absolute performance. Release 4.6 of GROMACS
uses SIMD acceleration on a wide range of architectures, GPU offloading
acceleration, and both OpenMP and MPI parallelism within and between nodes,
respectively. The recent work on acceleration made it necessary to revisit the
fundamental algorithms of molecular simulation, including the concept of
neighborsearching, and we discuss the present and future challenges we see for
exascale simulation - in particular a very fine-grained task parallelism. We
also discuss the software management, code peer review and continuous
integration testing required for a project of this complexity.Comment: EASC 2014 conference proceedin
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
Fast, Scalable, and Interactive Software for Landau-de Gennes Numerical Modeling of Nematic Topological Defects
Numerical modeling of nematic liquid crystals using the tensorial Landau-de
Gennes (LdG) theory provides detailed insights into the structure and
energetics of the enormous variety of possible topological defect
configurations that may arise when the liquid crystal is in contact with
colloidal inclusions or structured boundaries. However, these methods can be
computationally expensive, making it challenging to predict (meta)stable
configurations involving several colloidal particles, and they are often
restricted to system sizes well below the experimental scale. Here we present
an open-source software package that exploits the embarrassingly parallel
structure of the lattice discretization of the LdG approach. Our
implementation, combining CUDA/C++ and OpenMPI, allows users to accelerate
simulations using both CPU and GPU resources in either single- or multiple-core
configurations. We make use of an efficient minimization algorithm, the Fast
Inertial Relaxation Engine (FIRE) method, that is well-suited to large-scale
parallelization, requiring little additional memory or computational cost while
offering performance competitive with other commonly used methods. In
multi-core operation we are able to scale simulations up to supra-micron length
scales of experimental relevance, and in single-core operation the simulation
package includes a user-friendly GUI environment for rapid prototyping of
interfacial features and the multifarious defect states they can promote. To
demonstrate this software package, we examine in detail the competition between
curvilinear disclinations and point-like hedgehog defects as size scale,
material properties, and geometric features are varied. We also study the
effects of an interface patterned with an array of topological point-defects.Comment: 16 pages, 6 figures, 1 youtube link. The full catastroph
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