16 research outputs found
Parallel eigensolvers in plane-wave Density Functional Theory
We consider the problem of parallelizing electronic structure computations in
plane-wave Density Functional Theory. Because of the limited scalability of
Fourier transforms, parallelism has to be found at the eigensolver level. We
show how a recently proposed algorithm based on Chebyshev polynomials can scale
into the tens of thousands of processors, outperforming block conjugate
gradient algorithms for large computations
GHOST: Building blocks for high performance sparse linear algebra on heterogeneous systems
While many of the architectural details of future exascale-class high
performance computer systems are still a matter of intense research, there
appears to be a general consensus that they will be strongly heterogeneous,
featuring "standard" as well as "accelerated" resources. Today, such resources
are available as multicore processors, graphics processing units (GPUs), and
other accelerators such as the Intel Xeon Phi. Any software infrastructure that
claims usefulness for such environments must be able to meet their inherent
challenges: massive multi-level parallelism, topology, asynchronicity, and
abstraction. The "General, Hybrid, and Optimized Sparse Toolkit" (GHOST) is a
collection of building blocks that targets algorithms dealing with sparse
matrix representations on current and future large-scale systems. It implements
the "MPI+X" paradigm, has a pure C interface, and provides hybrid-parallel
numerical kernels, intelligent resource management, and truly heterogeneous
parallelism for multicore CPUs, Nvidia GPUs, and the Intel Xeon Phi. We
describe the details of its design with respect to the challenges posed by
modern heterogeneous supercomputers and recent algorithmic developments.
Implementation details which are indispensable for achieving high efficiency
are pointed out and their necessity is justified by performance measurements or
predictions based on performance models. The library code and several
applications are available as open source. We also provide instructions on how
to make use of GHOST in existing software packages, together with a case study
which demonstrates the applicability and performance of GHOST as a component
within a larger software stack.Comment: 32 pages, 11 figure
Roadmap on Electronic Structure Codes in the Exascale Era
Electronic structure calculations have been instrumental in providing many
important insights into a range of physical and chemical properties of various
molecular and solid-state systems. Their importance to various fields,
including materials science, chemical sciences, computational chemistry and
device physics, is underscored by the large fraction of available public
supercomputing resources devoted to these calculations. As we enter the
exascale era, exciting new opportunities to increase simulation numbers, sizes,
and accuracies present themselves. In order to realize these promises, the
community of electronic structure software developers will however first have
to tackle a number of challenges pertaining to the efficient use of new
architectures that will rely heavily on massive parallelism and hardware
accelerators. This roadmap provides a broad overview of the state-of-the-art in
electronic structure calculations and of the various new directions being
pursued by the community. It covers 14 electronic structure codes, presenting
their current status, their development priorities over the next five years,
and their plans towards tackling the challenges and leveraging the
opportunities presented by the advent of exascale computing.Comment: Submitted as a roadmap article to Modelling and Simulation in
Materials Science and Engineering; Address any correspondence to Vikram
Gavini ([email protected]) and Danny Perez ([email protected]
Roadmap on Electronic Structure Codes in the Exascale Era
Electronic structure calculations have been instrumental in providing many important insights into a range of physical and chemical properties of various molecular and solid-state systems. Their importance to various fields, including materials science, chemical sciences, computational chemistry and device physics, is underscored by the large fraction of available public supercomputing resources devoted to these calculations. As we enter the exascale era, exciting new opportunities to increase simulation numbers, sizes, and accuracies present themselves. In order to realize these promises, the community of electronic structure software developers will however first have to tackle a number of challenges pertaining to the efficient use of new architectures that will rely heavily on massive parallelism and hardware accelerators. This roadmap provides a broad overview of the state-of-the-art in electronic structure calculations and of the various new directions being pursued by the community. It covers 14 electronic structure codes, presenting their current status, their development priorities over the next five years, and their plans towards tackling the challenges and leveraging the opportunities presented by the advent of exascale computing