Recognition and analysis of local structure in polycrystalline configurations. I. Stankovic, M. Kroger, S. Hess.

PROGRAM SUMMARY
Title of program: RLSCODE
Catalogue identifier: ADPZ
Ref. in CPC: 145(2002)371
Distribution format: tar gzip file
Operating system: DEC-Unix, Irix, Solaris, Linux, Windows98
High speed store required: 10MK words
Number of lines in distributed program, including test data, etc: 7582
Keywords: Structure recognition, Algorithm, Configuration analysis, Metal, Solid state physics, Other.
Programming language used: Fortran, Mathematica
Computer: Alpha-Workstation , Silicon Graphics , Sun , Linux-PC , Windows-PC , MacIntosh .

Nature of physical problem:
The nature of the problem is to provide a quantitative measure for the local order in non-ideal crystalline configurations. This measure will be necessarily heuristic in nature and not unique. Configurations are specified by collection of particle position in 3D. The program should return the type of local structure (face centered cubic, etc.) for each atom of the system.

Method of solution:
The method is based on a suitable definition for 'neighboring atoms'. The corresponding neighbor list, together with information about correlations between neighbors, is used to uniquely recognize a number of representative crystal structures. The criteria for the recognition of different crystal structures is formulated using graphs.

Restrictions:
The machine must provide the necessary main memory which increases roughly linearly with the number of particles.

Typical running time:
A typical running time is less than 20 s for 10,000 particles on a 600 MHz Pentium processor.

Additional comments:
Summary of source files of the RLSCODE package

                  
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 Code file name                    Lines       Content                   
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 structure.f                        356        main program              
 inc.order                         2224        contains all subroutines  
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 Configuration file name           Particles # Content                   
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 fcckembed.temp=0.00500..0.06440   10976       configurations, melting of
                                               fcc                       
 bcckembed.temp=0.00500..0.06440   11664       configurations, melting of
                                               bcc                       
 output.shearT=0.008               17576       system under shear flow   
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