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Manuscript Title: FARM_2DRMP: a version of FARM for use with 2DRMP | ||

Authors: V.M. Burke, C.J. Noble, V. Faro-Maza, A. Maniopoulou, N.S. Scott | ||

Program title: FARM_2DRMP | ||

Catalogue identifier: ADAZ_v1_1Distribution format: tar.gz | ||

Journal reference: Comput. Phys. Commun. 180(2009)2450 | ||

Programming language: Fortran 95 and MPI. | ||

Computer: Tested on CRAY XT4 [1]; IBM eServer 575 [2]; Itanium II cluster [3]. | ||

Operating system: Tested on UNICOS/lc [1]; IBM AIX [2]; Red Hat Linux Enterprise AS [3]. | ||

Has the code been vectorised or parallelized?: Yes. 16 cores were used for the small test run. | ||

Keywords: atomic collision processes, electron impact excitation, electron impact ionization, intermediate energies, IERM, R-matrix, RMPS, two-dimensional R-matrix propagation. | ||

PACS: 34.80.Dp. | ||

Classification: 2.4. | ||

External routines: BLAS, LAPACK | ||

Does the new version supersede the previous version?: No | ||

Nature of problem:The program solves the scattering problem in the asymptotic region of R-matrix theory where exchange is negligible. | ||

Solution method:A radius is determined at which the wave function, calculated as a Gailitis expansion [4] with accelerated summing [5] over terms, converges. The R-matrix is propagated from the boundary of the internal region to this radius and the K-matrix calculated. Collision strengths or cross sections may be calculated. | ||

Reasons for new version:To complete the 2DRMP package [6] an asymptotic program, such as FARM [7], is needed. The original version of FARM is designed to construct the physical R-matrix, R, from surface amplitudes contained in the H-file. However, in 2DRMP, R, has already been constructed for each scattering energy during propagation and each R is stored in one of the RmatT files described in Fig. 8 of [6]. Therefore, this modified version of FARM, known as as FARM_2DRMP, has been developed solely for use with 2DRMP. Instructions on its use and corresponding test data is provided with 2DRMP [6]. | ||

Summary of revisions:FARM_2DRMP contains two codes, farm.f and farm_par.f90. The former is a serial code while the latter is a parallel F95 code that employs an MPI harness to enable the n energies to be computed simultaneously across _{energy}n cores, with each core processing either ⌊ _{core}n / _{energy}n ⌋ or ⌈ _{core}n / _{energy}n ⌉ energies. The input files, _{core}input.d and H, and the output file farm.out are as described in [7]. Both codes read R directly from RmatT. | ||

Restrictions:FARM_2DRMP is for use solely with 2DRMP and for a specified L,S and ∏ combination. The energy range specified in input.d must match that specified in energies.data. | ||

Running time:The wall clock running time for the small test run using 16 cores and performed on [3] is 9 secs. | ||

References: | ||

[1] | HECToR, CRAY XT4 running UNICOS/lc, http://www.hector.ac.uk/ (visited 22 July, 2009). | |

[2] | HPCx, IBM eServer 575 running IBM AIX , http://www.hpcx.ac.uk/ (visited 22 July, 2009) | |

[3] | HP Cluster,Itanium II cluster running Red Hat Linux Enterprise AS, Queen s University Belfast, http://www.qub.ac.uk/directorates/InformationServices/ Research/HighPerformanceComputing/Services/Hardware/HPResearch/(visited (22 July, 2009). | |

[4] | M. Gailitis, J. Phys. B 9(1976)843. | |

[5] | C.J. Noble and R.K. Nesbet, Comput. Phys. Commun. 33(1984)399. | |

[6] | N.S. Scott, M.P. Scott, P.G. Burke, T. Stitt, V. Faro-Maza, C. Denis and A. Maniopoulou, Comput. Phys. Commun. this issue. | |

[7] | V.M. Burke and C.J. Noble, Comput. Phys. Commun. 85(1995)471. |

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