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
------------------------------------------------------------------------
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 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
------------------------------------------------------------------------