Hybrid OpenMP/MPI programs for solving the time-dependent Gross-Pitaevskii equation in a fully anisotropic trap

DOI10.1016/J.CPC.2015.12.006MaRDI QIDQ2374039zbMATH OpenOpenAlexWikidataFDO

Authors Bogdan Satarić, Vladimir Slavnić, Aleksandar Belić, Antun Balaž, Paulsamy Muruganandam, S. K. Adhikari

Publication date 14 December 2016

Published in Computer Physics Communications (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/1601.04641

zbMATH Keywords

Bose-Einstein condensateC programGross-Pitaevskii equationMPIOpenMPpartial differential equationreal- and imaginary-time propagationsplit-step Crank-Nicolson scheme

Mathematics Subject Classification ID

Software, source code, etc. for problems pertaining to partial differential equations (35-04) NLS equations (nonlinear Schrödinger equations) (35Q55) PDEs in connection with statistical mechanics (35Q82)

Abstract: We present hybrid OpenMP/MPI (Open Multi-Processing/Message Passing Interface) parallelized versions of earlier published C programs (D. Vudragovic et al., Comput. Phys. Commun. 183, 2021 (2012)) for calculating both stationary and non-stationary solutions of the time-dependent Gross-Pitaevskii (GP) equation in three spatial dimensions. The GP equation describes the properties of dilute Bose-Einstein condensates at ultra-cold temperatures. Hybrid versions of programs use the same algorithms as the C ones, involving real- and imaginary-time propagation based on a split-step Crank-Nicolson method, but consider only a fully-anisotropic three-dimensional GP equation, where algorithmic complexity for large grid sizes necessitates parallelization in order to reduce execution time and/or memory requirements per node. Since distributed memory approach is required to address the latter, we combine MPI programing paradigm with existing OpenMP codes, thus creating fully flexible parallelism within a combined distributed/shared memory model, suitable for different modern computer architectures. The two presented C/OpenMP/MPI programs for real- and imaginary-time propagation are optimized and accompanied by a customizable makefile. We present typical scalability results for the provided OpenMP/MPI codes and demonstrate almost linear speedup until inter-process communication time starts to dominate over calculation time per iteration. Such a scalability study is necessary for large grid sizes in order to determine optimal number of MPI nodes and OpenMP threads per node.

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(17)

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• OpenMP parallel implementation of stiffly stable time-stepping projection/GMRES(ILU(0)) implicit simulation of incompressible fluid flows on shared-memory, multicore architecture
• GP-SCL-HYB
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• An adaptive FEM with ITP approach for steady Schrödinger equation
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• Crank-Nicolson Galerkin approximations to nonlinear Schrödinger equations with rough potentials
• Spin-1 spin-orbit- and Rabi-coupled Bose-Einstein condensate solver
• Nonextensive Gross Pitaevskii Equation
• BEC2HPC: a HPC spectral solver for nonlinear Schrödinger and rotating Gross-Pitaevskii equations. Stationary states computation
• Vortex-lattice structures in rotating Bose-Fermi superfluid mixtures
• Efficient parallel implementation of Bose Hubbard model: Exact numerical ground states and dynamics of gaseous Bose-Einstein condensates
• Computation of the dynamics of rotating 2D/3D Gross-Pitaevskii equations based on the HPC pseudo-spectral solver BEC2HPC
• A hybrid OpenMP/MPI parallel automated multilevel substructuring method for finite element modal analysis

Describes a project that uses

Uses Software

• GP-SCL
• MPI
• imagtime3d-hyb
• realtime3d-hyb

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