Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] adaz_v1_1.tar.gz(131 Kbytes)|
|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_1|
Distribution format: tar.gz
|Journal reference: Comput. Phys. Commun. 180(2009)2450|
|Programming language: Fortran 95 and MPI.|
|Computer: Tested on CRAY XT4 ; IBM eServer 575 ; Itanium II cluster .|
|Operating system: Tested on UNICOS/lc ; IBM AIX ; Red Hat Linux Enterprise AS .|
|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.|
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.
A radius is determined at which the wave function, calculated as a Gailitis expansion  with accelerated summing  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  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 and each R is stored in one of the RmatT files described in Fig. 8 of . 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 .
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 . Both codes read R directly from RmatT.
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.
The wall clock running time for the small test run using 16 cores and performed on  is 9 secs.
|||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 and R.K. Nesbet, Comput. Phys. Commun. 33(1984)399.|
|||N.S. Scott, M.P. Scott, P.G. Burke, T. Stitt, V. Faro-Maza, C. Denis and A. Maniopoulou, Comput. Phys. Commun. this issue.|
|||V.M. Burke and C.J. Noble, Comput. Phys. Commun. 85(1995)471.|
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