Home Documentation Using R.I.N.G.S. The outputting system of the R.I.N.G.S. code - The R.I.N.G.S. code global output file

The outputting system of the R.I.N.G.S. code - The R.I.N.G.S. code global output file

E-mail Print
Article Index
The outputting system of the R.I.N.G.S. code
The R.I.N.G.S. code global output file
The 'Walltime' output file for calculation times
The new 'gr' directory
The new 'sq' directory
The new 'sk' directory
The new 'msd' directory
The new 'bonds' directory
The new 'angles' directory
The new 'rstat' directory
The new 'voids' directory
The new 'dx' directory
All Pages

The R.I.N.G.S. code global output file:

The name of this file is defined by the user in the "options" file (in this example "rings.out").

This file provides basic information on the system studied as well as a guide to help to user understand the outputting system of the R.I.N.G.S. code.

/**********************************************************************************************************
* RINGS V1.1 GLOBAL OUTPUT FILE *
**********************************************************************************************************/
System Name: GeS2-liquid

Number of MD steps: 5
Number of atoms: 258

Direct lattice parameters
Lattice Vector: 19.2099990 0.0000000 0.0000000
Lattice Vector: 0.0000000 19.2099990 0.0000000
Lattice Vector: 0.0000000 0.0000000 19.2099990
Lattice Angles: Alpha= 90.000, Beta= 90.000 and Gamma= 90.000

Reciprocal lattice parameters
Lattice Vector: 0.3270789 0.0000000 0.0000000
Lattice Vector: 0.0000000 0.3270789 0.0000000
Lattice Vector: 0.0000000 0.0000000 0.3270789


Periodic Boundary Conditions applied during the calculation

Volume= 7088.9519 Angstrom^3 and real density= 2.7548 g/cm^3

Number of Species = 2

Number density of atom 1/Ge = 0.012132 At/Ang^3 with Number of atoms = 86
Number density of atom 2/S = 0.024263 At/Ang^3 with Number of atoms = 172

Computed formula : Ge S 2

Atomic species parameters used in the calculation:
For atom Ge:
Neutron scattering length = 8.185 fm
X-rays scattering length = 32.000 e.u.
Atomic mass = 72.610 g/mol
Radius (COV) = 1.200 Angstrom
For atom S :
Neutron scattering length = 2.847 fm
X-rays scattering length = 16.000 e.u.
Atomic mass = 32.070 g/mol
Radius (COV) = 1.050 Angstrom

Computation options:

=> g(r) radial distribution functions have been computed
with delta(r) = 0.048025 Ang for the space discretization [ 200 delta(r)]
including g(r), G(r), d(n), gij(r), Gij(r), and dnij(r)
including Bhatia-Thornton gxx(r)
output files are located in the new 'gr' directory

=> S(q) structure factors have been computed from FFT[g(r)]g(r)
=> Both for neutrons and X-rays scattering
with delta(q) = 0.029337 Ang^-1 for the reciprocal space discretization [ 500 delta(q)]
including S(q), Sij(q), neutron-weighted functions g(r), G(r), D(r) and T(r)
and partial structure factors named fz/al/bt respectively for:
the Faber-Ziman, Ahscroft-Langreth and Bhatia-Thornton formalism
output files are located in the new 'sq' directory

=> S(q) structure factors have been computed from Debye equation
=> Both for neutrons and X-rays scattering
including S(q), Sij(q) partial structure factors
partial structure factors are named fz/al/bt respectively for:
the Faber-Ziman, Ahscroft-Langreth and Bhatia-Thornton formalism
Mesh for the calculation: 86 x 86 x 86
Number of Q vectors: 512150

output files are located in the new 'sk' directory

=> Bonding properties have been calculated
including edge/corner sharing statistics and tetrahedra ratio
output files are located in the new 'bonds' directory

=> Bond angles and dihedral angles distributions have been computed
with delta(°) = 2.000000 degrees for the angular discretization [ 90 delta(°)]
output files are located in the new 'angles' directory

=> The MSD Mean Square Displacement has been computed
including correlated and uncorrelated MSD for:
species MSD (with diffusion coefficient D)
directional MSD X, Y, Z, XY, XZ, YZ
MSD for the single atoms
output files are located in the new 'msd' directory

=> Void sizes and distributions have been computed
including RDF for number and size distribution
output files are located in the new 'voids' directory

=> Ring statistics have been computed
=> Using all atoms as nodes
=> Pure ABAB rings - useful in a 3=< chemical species system
=> The maximum search depth has been set to 4 nodes
Analysis of all 'closed-path' in the simulation box (no particular properties)
King's shortest path rings analysis
Guttman's
shortest path rings analysis
King's shortest path rings analysis + take into account homopolar bonds
Guttman's
shortest path rings analysis + take into account homopolar bonds
Primitive rings analysis
Strong rings analysis
Compute and output rings barycenters positions in OpenDX format
including the irreducible rings analysis for the King's and Guttman's
shortest path rings, the full ring list for the first MD step ...
Detailed ring properties have been computed
including: - 1st and 2nd neighbors distances and coordination numbers
- Direct and dihedral angles
- Pseudo-diameters average value and deviation
including Rings[g(r)] and Rings[s(q)] for barycenters of n-membered rings
including Rings[s(q)] for atoms at the origin of n-membered rings
including Rings[s(q)] for atoms in n-membered rings
including Rings[s(q)] for each size of ring - all rings taken separately
output files are located in the new 'rstat' directory

=> Construction of OpenDX input file for the visualization
=> Using atomic species/mass as color map
=> Voids visualization
=> Tetrahedra visualization
=> Trajectory of the 5th particles of highest MSD for each chemical species
output files are located in the new 'dx' directory


/**********************************************************************************************************
* RINGS V1.1 END OF GLOBAL OUTPUT FILE *
**********************************************************************************************************/


Last Updated on Tuesday, 10 July 2012 03:06  

 Latest version

RINGS Last version logo
A new version of the RINGS code has been released !

 Mailing List

Mailing list
Join the RINGS code mailing list !

 Hosted by

Get rings-code at SourceForge.net. Fast, secure and Free Open Source software downloads