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Manuscript Title: Recognition and analysis of local structure in polycrystalline configurations.
Authors: I. Stankovic, M. Kroger, S. Hess
Program title: RLSCODE
Catalogue identifier: ADPZ_v1_0
Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 145(2002)371
Programming language: Fortran, Mathematica.
Computer: Alpha-Workstation, Silicon Graphics, Sun, Linux-PC, Windows-PC, MacIntosh.
Operating system: DEC-Unix, Irix, Solaris, Linux, Windows98.
RAM: 10M words
Keywords: Structure recognition, Algorithm, Configuration analysis, Metal, Solid state physics, Other.
Classification: 7.7.

Nature of 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.

Solution method:
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.

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

Additional comments:
Summary of source files of the RLSCODE package

Code file name Lines Content

structure.f 356 main program
inc.order 2224 contains all subroutines

Configuration file name Particles # Content

fcckembed.temp=0.00500..0.06440 10976configurations, melting of fcc
bcckembed.temp=0.00500..0.06440 11664configurations, melting of bcc
output.shearT=0.00817576 system under shear flow

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