Computer Physics Communications Program LibraryPrograms in Physics & Physical Chemistry |

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Manuscript Title: Large-Scale Linear Systems Solver using Secondary Storage: Self-energy in hybrid nanostructures | ||

Authors: J.M. Badia, J.L. Movilla, J.I. Climente, M. Castillo, M. Marqués, R. Mayo, E.S. Quintana-Ortí, J. Planelles | ||

Program title: HDSS - (Huge Dense System Solver) | ||

Catalogue identifier: AEHU_v1_0Distribution format: tar.gz | ||

Journal reference: Comput. Phys. Commun. 182(2011)533 | ||

Programming language: Fortran90, C. | ||

Computer: parallel architectures: multiprocessors, computer clusters. | ||

Operating system: Linux/Unix. | ||

Has the code been vectorised or parallelized?: Yes. 4 processors used in the sample tests; tested from 1 to 288 processors. | ||

RAM: 2Gb for the sample tests; tested for up to 80Gb. | ||

Keywords: LU decomposition, Out-of-core, Dielectric confinement, Self-energy. | ||

PACS: 02.60.-x, 73.21.-b, 73.22.-f, 77.22.Ch, 78.67.-n. | ||

Classification: 7.3. | ||

External routines: MPI, BLAS, PLAPACK, POOCLAPACK. PLAPACK and POOCLAPACK are included in the distribution file. | ||

Nature of problem:Huge scale dense systems of linear equations, Ax = B, beyond standard LAPACK capabilities. Application to calculations of self-energy potential in dielectrically mismatched semiconductor quantum dots. | ||

Solution method:The linear systems are solved by means of parallelized routines based on the LU factorization, using efficient secondary storage algorithms when the available main memory is insufficient. The self-energy solver relies on an induced charge computation method. The differential equation is discretized to yield linear systems of equations, which we then solve by calling the HDSS library. | ||

Restrictions:Simple precision. For the self-energy solver, axially symmetric systems must be considered. | ||

Running time:About 32 minutes to solve a system with approximately 100,000 equations and more than 6,000 right-hand side vectors using a four-node commodity cluster with a total of 32 Intel cores. |

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