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FARM_2DRMP: A version of FARM for use with 2DRMP

2009; Elsevier BV; Volume: 180; Issue: 12 Linguagem: Inglês

10.1016/j.cpc.2009.07.017

1879-2944

V M Burke, C J Noble, V. Faro-Maza, A. Maniopoulou, M. P. Scott,

Image Processing and 3D Reconstruction

To complete the 2DRMP package an asymptotic program, such as FARM, 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. Therefore, this modified version of FARM, known as FARM_2DRMP, has been developed solely for use with 2DRMP. Program title: FARM_2DRMP Catalogue identifier: ADAZ_v1_1 Program summary URL: http://cpc.cs.qub.ac.uk/summaries/ADAZ_v1_1.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 13 806 No. of bytes in distributed program, including test data, etc.: 134 462 Distribution format: tar.gz 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 vectorized or parallelized?: Yes. 16 cores were used for the small test run 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 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 nenergy energies to be computed simultaneously across ncore cores, with each core processing either ⌊nenergy/ncore⌋ or ⌈nenergy/ncore⌉ energies. The input files, 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 Π 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: HECToR, CRAY XT4 running UNICOS/lc, http://www.hector.ac.uk/, visited 22 July, 2009. HPCx, IBM eServer 575 running IBM AIX, http://www.hpcx.ac.uk/, visited 22 July, 2009. 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. M. Gailitis, J. Phys. B 9 (1976) 843. C.J. Noble, R.K. Nesbet, Comput. Phys. Comm. 33 (1984) 399. N.S. Scott, M.P. Scott, P.G. Burke, T. Stitt, V. Faro-Maza, C. Denis, A. Maniopoulou, Comput. Phys. Comm. 180 (12) (2009) 2424–2449, this issue. V.M. Burke, C.J. Noble, Comput. Phys. Comm. 85 (1995) 471.