The files that are primarily used in the execution of the program are :
(1) The data file csmcycle.dat :
- The potential files used in the program.
- The basis vectors of the lattice.
- The number of sublattices.
- The sublattice displacements.
- the lattice block axes.
- The search radius to use consturct outer block.
- The number of dislocations.
- The position and burgers vectors.
- Dipole moments if desired.
- The initial and final K values and the number of steps.
Thus the properties between the pairs of atoms, loads to create cracks on the
structures, point and planar defects are all specified in the data file. We can
also enforce boundary conditions on the structure. We can either make only the free atoms contribute to the
structure's total energy or cyclic boundary conditions.
(2) The sequential code csmcycle.f
This program is taken as the input for the main fortran code. Different types
of atoms can be used for simulation purposes. This code,
csmcycle.f was developed by Yuri Mishin of the Atomistic Simulation Group.
(3) The output file csmcycle.out :
In addition to the output file csmcycle.out , files containing the
cartesian co-ordinates for the atoms for specific loading levels are also
generated. This output file summarizes the inputs given to the program and also
displays error messages, if any.
