13,788 research outputs found
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
Million Atom Electronic Structure and Device Calculations on Peta-Scale Computers
Semiconductor devices are scaled down to the level which constituent
materials are no longer considered continuous. To account for atomistic
randomness, surface effects and quantum mechanical effects, an atomistic
modeling approach needs to be pursued. The Nanoelectronic Modeling Tool (NEMO
3-D) has satisfied the requirement by including emprical and
tight binding models and considering strain to successfully
simulate various semiconductor material systems. Computationally, however, NEMO
3-D needs significant improvements to utilize increasing supply of processors.
This paper introduces the new modeling tool, OMEN 3-D, and discusses the major
computational improvements, the 3-D domain decomposition and the multi-level
parallelism. As a featured application, a full 3-D parallelized
Schr\"odinger-Poisson solver and its application to calculate the bandstructure
of doped phosphorus(P) layer in silicon is demonstrated. Impurity
bands due to the donor ion potentials are computed.Comment: 4 pages, 6 figures, IEEE proceedings of the 13th International
Workshop on Computational Electronics, Tsinghua University, Beijing, May
27-29 200
Performance Models for Split-execution Computing Systems
Split-execution computing leverages the capabilities of multiple
computational models to solve problems, but splitting program execution across
different computational models incurs costs associated with the translation
between domains. We analyze the performance of a split-execution computing
system developed from conventional and quantum processing units (QPUs) by using
behavioral models that track resource usage. We focus on asymmetric processing
models built using conventional CPUs and a family of special-purpose QPUs that
employ quantum computing principles. Our performance models account for the
translation of a classical optimization problem into the physical
representation required by the quantum processor while also accounting for
hardware limitations and conventional processor speed and memory. We conclude
that the bottleneck in this split-execution computing system lies at the
quantum-classical interface and that the primary time cost is independent of
quantum processor behavior.Comment: Presented at 18th Workshop on Advances in Parallel and Distributed
Computational Models [APDCM2016] on 23 May 2016; 10 page
An efficient MPI/OpenMP parallelization of the Hartree-Fock method for the second generation of Intel Xeon Phi processor
Modern OpenMP threading techniques are used to convert the MPI-only
Hartree-Fock code in the GAMESS program to a hybrid MPI/OpenMP algorithm. Two
separate implementations that differ by the sharing or replication of key data
structures among threads are considered, density and Fock matrices. All
implementations are benchmarked on a super-computer of 3,000 Intel Xeon Phi
processors. With 64 cores per processor, scaling numbers are reported on up to
192,000 cores. The hybrid MPI/OpenMP implementation reduces the memory
footprint by approximately 200 times compared to the legacy code. The
MPI/OpenMP code was shown to run up to six times faster than the original for a
range of molecular system sizes.Comment: SC17 conference paper, 12 pages, 7 figure
Massive Parallel Quantum Computer Simulator
We describe portable software to simulate universal quantum computers on
massive parallel computers. We illustrate the use of the simulation software by
running various quantum algorithms on different computer architectures, such as
a IBM BlueGene/L, a IBM Regatta p690+, a Hitachi SR11000/J1, a Cray X1E, a SGI
Altix 3700 and clusters of PCs running Windows XP. We study the performance of
the software by simulating quantum computers containing up to 36 qubits, using
up to 4096 processors and up to 1 TB of memory. Our results demonstrate that
the simulator exhibits nearly ideal scaling as a function of the number of
processors and suggest that the simulation software described in this paper may
also serve as benchmark for testing high-end parallel computers.Comment: To appear in Comp. Phys. Com
Million-atom molecular dynamics simulation by order-N electronic structure theory and parallel computation
Parallelism of tight-binding molecular dynamics simulations is presented by
means of the order-N electronic structure theory with the Wannier states,
recently developed (J. Phys. Soc. Jpn. 69,3773 (2000)). An application is
tested for silicon nanocrystals of more than millions atoms with the
transferable tight-binding Hamiltonian. The efficiency of parallelism is
perfect, 98.8 %, and the method is the most suitable to parallel computation.
The elapse time for a system of atoms is 3.0 minutes by a
computer system of 64 processors of SGI Origin 3800. The calculated results are
in good agreement with the results of the exact diagonalization, with an error
of 2 % for the lattice constant and errors less than 10 % for elastic
constants.Comment: 5 pages, 3 figure
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