Home Documentation Using R.I.N.G.S. The outputting system of the R.I.N.G.S. code

The outputting system of the R.I.N.G.S. code

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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

This document is a guide to understand the outputting system of the R.I.N.G.S. code - [ !!! Not finished !!! ]

The result(s) of each calculation that can be run by applying the corresponding option in the R.I.N.G.S. code "options" file will be presented thereafter,
In a general way after a calculation a new directory is created and named based upon this calculation, in this new directory several files can be created to save the result(s) of the analysis:

  1. Evaluation of the radial distribution functions: the new "gr" directory
  2. Evaluation of the structure factor from FFT[g(r)]: the new "sq" directory
  3. Evaluation of the structure factor from the Debye equation: the new "sk" directory
  4. Evaluation of the radial distribution functions forom FFT[S(q) Debye]: the new "grfft" directory
  5. Evaluation of the mean square displacement MSD: the new "msd" directory
  6. Evaluation of the bond properties: the new "bonds" directory
  7. Evaluation of the angles distribution: the new "angles" directory
  8. Evaluation of the ring statistics: the new "rstat" directory
  9. Evaluation of the void statistics: the new "voids" directory
  10. Output of the OpenDX files: the new "dx" directory

To illustrate the power of the R.I.N.G.S. code we are going to activate the maximum of options in the "options" file, which will therefore look like:

#######################################
RINGS options #
#######################################
PBC .true. #
Frac .false. #
g(r) .true. #
S(q) .true. #
S(k) .true. #

gfft(r) .true. #
MSD .true. #

atMSD .true. #
Bonds .true. #
Angles .true. #
Rings .true. #
---- ! Check Rings stat options ! -----
Species 0 #
ABAB .true. #
Rings0 .true. #
Rings1 .true. #
Rings2 .true. #
Rings3 .true. #
Rings4 .true. #
Prim_Rings .true. #
Str_Rings .true. #
BarycRings .true. #
Prop-1 .true. #
Prop-2 .true. #
Prop-3 .true. #
Prop-4 .true. #
Prop-5 .true. #
---------------------------------------
Voids .true. #
#######################################
Ouputting options #
#######################################
Evol .true. #
Dxout .true. #
--- ! Check OpenDX plot options ! ---
RadOut .false. #
RingsOut .false. #
DRngOut .false. #
VoidsOut .true. #
Tetra .true. #
TrajOut .true. #
---------------------------------------
Output rings.out #
#######################################

 

]$ cd MY_WORKING_DIRECTORY
]$ ls -l total 12K
drwxrwxr-x.  2
user user-group 4,0K nov.  12 00:18 data
-rw-r--r--.  1
user user-group 1,8K nov.  12 00:18 my-input
-rw-r--r--.  1 user user-group 3,1K nov.  12 00:18 options
]$ ls -l data
total 1,4M
drwxrwxr-x.  2 user user-group 4,0K nov.  12 00:18 .
drwxrwxr-x.  3 user user-group 4,0K nov.  12 00:18 ..
-rw-rw-r--.  1 user user-group 1,3M nov.  12 00:18 MY_CONF_FILE
]$ rings my-input

**** Lot of information is displayed during the execution ***

]$ ls -l
total 116K
drwxrwxr-x.  3 user user-group 4,0K nov.  12 00:21 angles
drwxrwxr-x.  2 user user-group 4,0K nov.  12 00:21 bonds
drwxrwxr-x.  2 user user-group 4,0K nov.  12 00:22 data
drwxrwxr-x.  5 user user-group 4,0K nov.  12 00:22 dx
drwxrwxr-x.  5 user user-group 4,0K nov.  12 00:20 gr
-rw-rw-r--.  1 user user-group 1,7K nov.  12 00:21 lirr-1.dat
-rw-rw-r--.  1 user user-group 1,7K nov.  12 00:21 lirr-2.dat
-rw-rw-r--.  1 user user-group 1,7K nov.  12 00:21 lirr-3.dat
-rw-rw-r--.  1 user user-group 1,7K nov.  12 00:22 lirr-4.dat
-rw-rw-r--.  1 user user-group 1,5K nov.  12 00:21 lred-0.dat
-rw-rw-r--.  1 user user-group 1,5K nov.  12 00:21 lred-1.dat
-rw-rw-r--.  1 user user-group 1,5K nov.  12 00:21 lred-2.dat
-rw-rw-r--.  1 user user-group 1,5K nov.  12 00:21 lred-3.dat
-rw-rw-r--.  1 user user-group 1,5K nov.  12 00:21 lred-4.dat
-rw-rw-r--.  1 user user-group 1,5K nov.  12 00:22 lred-5.dat
-rw-rw-r--.  1 user user-group 1,5K nov.  12 00:22 lred-6.dat
drwxrwxr-x.  4 user user-group 4,0K nov.  12 00:22 msd
-rw-r--r--.  1 user user-group 1,8K nov.  12 00:20 my-input
-rw-r--r--.  1 user user-group 3,1K nov.  12 00:19 options
-rw-rw-r--.  1 user user-group 5,7K nov.  12 00:22 rings.out
drwxrwxr-x. 30 user user-group 4,0K nov.  12 00:22 rstat
drwxrwxr-x.  6 user user-group 4,0K nov.  12 00:21 sk
drwxrwxr-x.  5 user user-group 4,0K nov.  12 00:20 sq
drwxrwxr-x.  2 user user-group 4,0K nov.  12 00:22 tmp
drwxrwxr-x.  2 user user-group 4,0K nov.  12 00:22 voids
-rw-rw-r--.  1 user user-group 8,7K nov.  12 00:22 Walltime

The output files of the R.I.N.G.S. code

The next pages will present in details the result(s) of each calculation as well as some global output files.

- The R.I.N.G.S. code global output file
- The "Walltime" output file for calculation times
- The radial distribution output files in the new "gr" directory
- The structure factor from FFT[g(r)] output files in the new "sq" directory
- The structure factor from Debye equation output files in the new "sk" directory
- The mean square displacement output files in the new "msd" directory
- The bond properties output files in the new "bonds" directory
- The angles distribution output files in the new "angles" directory
- The ring statistics output files in the new "rstat" directory
- The voids statistics output files in the new "voids" directory
- The OpenDX input files in the new "dx" directory

General rule: in most cases the R.I.N.G.S. code outputs the files in 2 formats (same name with a different extension):

  1. Raw ASCII data (2 columns X and Y) - file extension = .dat
  2. Xmgrace format to be displayed in the WYSIWYG gace 2D plotting application - file extension = .agr

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 *
**********************************************************************************************************/

The "Walltime" output file for calculation times:

This file provides information on the calculation times, the CPU time information is also displayed in the terminal at the end of the run.

In the case of our example (all calculations activated) it is clear that the CPU times of ring statistics represent the most important part of the information contains in this file.
Furthermore it is possible to introduce one of the notation used in the R.I.N.G.S. code to output the information regarding the ring statistics.
Thus several ring statistics algorithm are used each of them being associated to a number:

  • 0 => All closed paths (no rules)
  • 1 => King's shortest path rings without homopolar bonds
  • 2 => Guttman's shortest path rings without homopolar bonds
  • 3 => King's shortest path rings with homopolar bonds
  • 4 => Guttman's shortest path rings with homopolar bonds
  • 5 => Primitive rings
  • 6 => Strong rings

This notation (0 -> 6) will be used to order the outputs of the ring statistics in the new "rstat" directory

------------------------------------- WallTime by Subroutine ----------------------------------------

#####################################################################################################
MPI run - Using 2 CPU in //
The given times are obtained by summing the ones from each CPU
#####################################################################################################

Subroutine | Time (s) | %age || Time/CPU (s) | %age/CPU

Total time for the calculation | 138.11 | 100.00 || 69.06 | 50.00

Main | 0.00 | 0.00 || 0.00 | 0.00
Lattice | 0.00 | 0.00 || 0.00 | 0.00
Chemistry | 0.00 | 0.00 || 0.00 | 0.00
g(r) evaluation | 0.96 | 0.69 || 0.48 | 0.35
S(q) from FFT[g(r)] | 0.41 | 0.30 || 0.21 | 0.15
S(q) from Debye equation | 13.29 | 9.62 || 6.65 | 4.81
Bond Properties | 0.18 | 0.13 || 0.09 | 0.06
Distance matrix | 0.01 | 0.01 || 0.00 | 0.00
Angles distribution | 0.12 | 0.09 || 0.06 | 0.04
All Rings | 0.20 | 0.14 || 0.10 | 0.07
Datarings 0 red | 1.89 | 1.37 || 0.95 | 0.69
RP1 0 red | 0.01 | 0.01 || 0.00 | 0.00
RP2 0 red | 0.13 | 0.10 || 0.07 | 0.05
Choose rings BC red 0 | 0.00 | 0.00 || 0.00 | 0.00
Ring's barycenters g(r) | 0.00 | 0.00 || 0.00 | 0.00
Ring's barycenters s(q) | 1.08 | 0.78 || 0.54 | 0.39
RP3: s(q) origin of n-ring | 2.16 | 1.56 || 1.08 | 0.78
RP4: s(q) atoms in n-rings | 2.16 | 1.57 || 1.08 | 0.78
RP5: s(q) of n-rings 0 red | 3.21 | 2.33 || 1.61 | 1.16
King's S.P. Rings | 0.14 | 0.10 || 0.07 | 0.05
Datarings 1 red | 1.87 | 1.35 || 0.93 | 0.68
RP1 1 red | 0.00 | 0.00 || 0.00 | 0.00
RP2 1 red | 0.13 | 0.10 || 0.07 | 0.05
Choose rings BC red 1 | 0.00 | 0.00 || 0.00 | 0.00
Ring's barycenters g(r) | 0.00 | 0.00 || 0.00 | 0.00
Ring's barycenters s(q) | 1.09 | 0.79 || 0.55 | 0.39
RP3: s(q) origin of n-ring | 2.16 | 1.57 || 1.08 | 0.78
RP4: s(q) atoms in n-rings | 2.16 | 1.56 || 1.08 | 0.78
RP5: s(q) of n-rings 1 red | 3.10 | 2.25 || 1.55 | 1.12
Datarings 1 irr | 1.85 | 1.34 || 0.93 | 0.67
RP1 1 irr | 0.00 | 0.00 || 0.00 | 0.00
RP2 1 irr | 0.12 | 0.09 || 0.06 | 0.04
Choose rings BC irr 1 | 0.00 | 0.00 || 0.00 | 0.00
Ring's barycenters g(r) | 0.00 | 0.00 || 0.00 | 0.00
Ring's barycenters s(q) | 1.09 | 0.79 || 0.55 | 0.40
RP3: s(q) origin of n-ring | 2.17 | 1.57 || 1.08 | 0.78
RP4: s(q) atoms in n-rings | 2.15 | 1.56 || 1.08 | 0.78
RP5: s(q) of n-rings 1 irr | 3.19 | 2.31 || 1.60 | 1.16
Guttman's S.P. Rings | 0.12 | 0.09 || 0.06 | 0.04
Datarings 2 red | 1.86 | 1.35 || 0.93 | 0.67
RP1 2 red | 0.00 | 0.00 || 0.00 | 0.00
RP2 2 red | 0.13 | 0.09 || 0.06 | 0.05
Choose rings BC red 2 | 0.00 | 0.00 || 0.00 | 0.00
Ring's barycenters g(r) | 0.00 | 0.00 || 0.00 | 0.00
Ring's barycenters s(q) | 1.09 | 0.79 || 0.54 | 0.39
RP3: s(q) origin of n-ring | 2.16 | 1.56 || 1.08 | 0.78
RP4: s(q) atoms in n-rings | 2.19 | 1.58 || 1.09 | 0.79
RP5: s(q) of n-rings 2 red | 3.13 | 2.27 || 1.57 | 1.13
Datarings 2 irr | 1.75 | 1.27 || 0.88 | 0.63
RP1 2 irr | 0.01 | 0.00 || 0.00 | 0.00
RP2 2 irr | 0.12 | 0.09 || 0.06 | 0.04
Choose rings BC irr 2 | 0.00 | 0.00 || 0.00 | 0.00
Ring's barycenters g(r) | 0.00 | 0.00 || 0.00 | 0.00
Ring's barycenters s(q) | 1.19 | 0.86 || 0.60 | 0.43
RP3: s(q) origin of n-ring | 2.19 | 1.58 || 1.09 | 0.79
RP4: s(q) atoms in n-rings | 2.33 | 1.69 || 1.16 | 0.84
RP5: s(q) of n-rings 2 irr | 3.21 | 2.32 || 1.60 | 1.16
King's S.P. Rings + H.B. | 0.15 | 0.11 || 0.07 | 0.05
Datarings 3 red | 1.78 | 1.29 || 0.89 | 0.65
RP1 3 red | 0.01 | 0.01 || 0.01 | 0.00
RP2 3 red | 0.09 | 0.07 || 0.05 | 0.03
Choose rings BC red 3 | 0.00 | 0.00 || 0.00 | 0.00
Ring's barycenters g(r) | 0.00 | 0.00 || 0.00 | 0.00
Ring's barycenters s(q) | 1.09 | 0.79 || 0.55 | 0.40
RP3: s(q) origin of n-ring | 2.16 | 1.57 || 1.08 | 0.78
RP4: s(q) atoms in n-rings | 2.15 | 1.56 || 1.07 | 0.78
RP5: s(q) of n-rings 3 red | 3.08 | 2.23 || 1.54 | 1.12
Datarings 3 irr | 1.78 | 1.29 || 0.89 | 0.64
RP1 3 irr | 0.00 | 0.00 || 0.00 | 0.00
RP2 3 irr | 0.10 | 0.07 || 0.05 | 0.04
Choose rings BC irr 3 | 0.00 | 0.00 || 0.00 | 0.00
Ring's barycenters g(r) | 0.00 | 0.00 || 0.00 | 0.00
Ring's barycenters s(q) | 1.09 | 0.79 || 0.55 | 0.40
RP3: s(q) origin of n-ring | 2.17 | 1.57 || 1.08 | 0.78
RP4: s(q) atoms in n-rings | 2.16 | 1.56 || 1.08 | 0.78
RP5: s(q) of n-rings 3 irr | 3.20 | 2.32 || 1.60 | 1.16
Guttman's S.P. Rings + H.B. | 0.12 | 0.09 || 0.06 | 0.04
Datarings 4 red | 1.88 | 1.36 || 0.94 | 0.68
RP1 4 red | 0.00 | 0.00 || 0.00 | 0.00
RP2 4 red | 0.13 | 0.09 || 0.06 | 0.05
Choose rings BC red 4 | 0.00 | 0.00 || 0.00 | 0.00
Ring's barycenters g(r) | 0.00 | 0.00 || 0.00 | 0.00
Ring's barycenters s(q) | 1.08 | 0.78 || 0.54 | 0.39
RP3: s(q) origin of n-ring | 2.17 | 1.57 || 1.09 | 0.79
RP4: s(q) atoms in n-rings | 2.36 | 1.71 || 1.18 | 0.85
RP5: s(q) of n-rings 4 red | 3.12 | 2.26 || 1.56 | 1.13
Datarings 4 irr | 1.86 | 1.35 || 0.93 | 0.67
RP1 4 irr | 0.02 | 0.02 || 0.01 | 0.01
RP2 4 irr | 0.14 | 0.10 || 0.07 | 0.05
Choose rings BC irr 4 | 0.00 | 0.00 || 0.00 | 0.00
Ring's barycenters g(r) | 0.00 | 0.00 || 0.00 | 0.00
Ring's barycenters s(q) | 1.10 | 0.79 || 0.55 | 0.40
RP3: s(q) origin of n-ring | 2.16 | 1.57 || 1.08 | 0.78
RP4: s(q) atoms in n-rings | 2.16 | 1.56 || 1.08 | 0.78
RP5: s(q) of n-rings 4 irr | 3.20 | 2.32 || 1.60 | 1.16
Primitive and Strong Rings | 0.46 | 0.33 || 0.23 | 0.17
Add Boxes | 0.71 | 0.52 || 0.36 | 0.26
Distance matrix | 4.07 | 2.94 || 2.03 | 1.47
Datarings 5 red | 1.81 | 1.31 || 0.90 | 0.65
RP1 5 red | 0.00 | 0.00 || 0.00 | 0.00
RP2 5 red | 0.13 | 0.10 || 0.07 | 0.05
Choose rings BC red 5 | 0.00 | 0.00 || 0.00 | 0.00
Ring's barycenters g(r) | 0.00 | 0.00 || 0.00 | 0.00
Ring's barycenters s(q) | 1.10 | 0.79 || 0.55 | 0.40
RP3: s(q) origin of n-ring | 2.16 | 1.57 || 1.08 | 0.78
RP4: s(q) atoms in n-rings | 2.18 | 1.58 || 1.09 | 0.79
RP5: s(q) of n-rings 5 red | 3.11 | 2.25 || 1.56 | 1.13
Datarings 6 red | 1.82 | 1.32 || 0.91 | 0.66
RP1 6 red | 0.00 | 0.00 || 0.00 | 0.00
RP2 6 red | 0.13 | 0.10 || 0.07 | 0.05
Choose rings BC red 6 | 0.00 | 0.00 || 0.00 | 0.00
Ring's barycenters g(r) | 0.00 | 0.00 || 0.00 | 0.00
Ring's barycenters s(q) | 1.09 | 0.79 || 0.55 | 0.40
RP3: s(q) origin of n-ring | 2.25 | 1.63 || 1.13 | 0.82
RP4: s(q) atoms in n-rings | 2.21 | 1.60 || 1.11 | 0.80
RP5: s(q) of n-rings 6 red | 3.17 | 2.29 || 1.58 | 1.15
Voids distribution | 0.02 | 0.02 || 0.01 | 0.01
Writting OpenDX input | 0.24 | 0.17 || 0.12 | 0.09
Mean Square Displacement | 0.36 | 0.26 || 0.18 | 0.13
-----------------------------------------------------------------------------------------------------

***************************************************************

RINGS v1.1 Stopped

Stopped on 13/11/2009 at 01:45:34 MET -05:00 from GMT

***************************************************************

The new "gr" directory:

] ls -lhR gr
gr:
total 660K
-rw-rw-r--. 1 user user-group  19K nov.  13 01:44 all-gr-bt.agr
-rw-rw-r--. 1 user user-group  19K nov.  13 01:44 all-gr-bt.dat
-rw-rw-r--. 1 user user-group  51K nov.  13 01:44 Evol-dn-Ge_Ge.dat
-rw-rw-r--. 1 user user-group  51K nov.  13 01:44 Evol-dn-Ge_S.dat
-rw-rw-r--. 1 user user-group  51K nov.  13 01:44 Evol-dn-S_S.dat
-rw-rw-r--. 1 user user-group  51K nov.  13 01:44 Evol-gr-Ge_Ge.dat
-rw-rw-r--. 1 user user-group  51K nov.  13 01:44 Evol-gr-Ge_S.dat
-rw-rw-r--. 1 user user-group  51K nov.  13 01:44 Evol-gr-simul.dat
-rw-rw-r--. 1 user user-group  51K nov.  13 01:44 Evol-gr-S_S.dat
-rw-rw-r--. 1 user user-group  50K nov.  13 01:44 gr.agr
-rw-rw-r--. 1 user user-group  50K nov.  13 01:44 Gr.agr
drwxrwxr-x. 2 user user-group 4,0K nov.  12 01:11 gr-bt
-rw-rw-r--. 1 user user-group  36K nov.  13 01:44 gr.dat
-rw-rw-r--. 1 user user-group  36K nov.  13 01:44 Gr.dat
drwxrwxr-x. 2 user user-group 4,0K nov.  12 01:11 gr-p
drwxrwxr-x. 2 user user-group 4,0K nov.  12 01:11 Gr-p
-rw-rw-r--. 1 user user-group 6,6K nov.  13 01:44 grtot.agr
-rw-rw-r--. 1 user user-group 6,6K nov.  13 01:44 Grtot.agr
-rw-rw-r--. 1 user user-group 6,1K nov.  13 01:44 grtot.dat
-rw-rw-r--. 1 user user-group 6,1K nov.  13 01:44 Grtot.dat

gr/gr-bt:
total 48K
-rw-rw-r--. 1 user user-group 6,6K nov.  13 01:44 gr-CC.agr
-rw-rw-r--. 1 user user-group 6,1K nov.  13 01:44 gr-CC.dat
-rw-rw-r--. 1 user user-group 6,6K nov.  13 01:44 gr-NC.agr
-rw-rw-r--. 1 user user-group 6,1K nov.  13 01:44 gr-NC.dat
-rw-rw-r--. 1 user user-group 6,6K nov.  13 01:44 gr-NN.agr
-rw-rw-r--. 1 user user-group 6,1K nov.  13 01:44 gr-NN.dat

gr/gr-p:
total 96K
-rw-rw-r--. 1 user user-group 11K nov.  13 01:44 gr-Ge_Ge.agr
-rw-rw-r--. 1 user user-group 11K nov.  13 01:44 gr-Ge_Ge.dat
-rw-rw-r--. 1 user user-group 11K nov.  13 01:44 gr-Ge_S.agr
-rw-rw-r--. 1 user user-group 11K nov.  13 01:44 gr-Ge_S.dat
-rw-rw-r--. 1 user user-group 11K nov.  13 01:44 gr-S_Ge.agr
-rw-rw-r--. 1 user user-group 11K nov.  13 01:44 gr-S_Ge.dat
-rw-rw-r--. 1 user user-group 11K nov.  13 01:44 gr-S_S.agr
-rw-rw-r--. 1 user user-group 11K nov.  13 01:44 gr-S_S.dat

gr/Gr-p:
total 96K
-rw-rw-r--. 1 user user-group 11K nov.  13 01:44 Gr-Ge_Ge.agr
-rw-rw-r--. 1 user user-group 11K nov.  13 01:44 Gr-Ge_Ge.dat
-rw-rw-r--. 1 user user-group 11K nov.  13 01:44 Gr-Ge_S.agr
-rw-rw-r--. 1 user user-group 11K nov.  13 01:44 Gr-Ge_S.dat
-rw-rw-r--. 1 user user-group 11K nov.  13 01:44 Gr-S_Ge.agr
-rw-rw-r--. 1 user user-group 11K nov.  13 01:44 Gr-S_Ge.dat
-rw-rw-r--. 1 user user-group 11K nov.  13 01:44 Gr-S_S.agr
-rw-rw-r--. 1 user user-group 11K nov.  13 01:44 Gr-S_S.dat

 

  • gr.dat / gr.agr : all partials gab(r) as well as all dnab(r)
  • Gr.dat / Gr.agr : all partials Gab(r) as well as all dnab(r)
  • grtot.dat / grtot.agr: total g(r) without scattering weights
  • Grtot.dat / Grtot.agr: total G(r) without scattering weights
  • all-bt-gr.dat / all-bt-gr.agr: all the Bhatia-Thornton partial distribution functions
  • The directory 'gr/gr-p' contains all the partial gab(r) distribution functions in separate files
  • The directory 'gr/Gr-p' contains all the partial Gab(r) distribution functions in separate files
  • The directory 'gr/gr-bt' contains all the Bhatia-Thornton partial distribution functions in separate files

 

  • Evol-* : Evaluation and output of some properties for each step of the simulation - only present if the "Evol" options is activated in the options file.

 


The new "sq" directory:

] ls -lhR sq
sq:
total 960K
-rw-rw-r--. 1 user user-group  54K nov.  13 01:44 all-al-p.agr
-rw-rw-r--. 1 user user-group  49K nov.  13 01:44 all-al-p.dat
-rw-rw-r--. 1 user user-group  72K nov.  13 01:44 all-bt-p.agr
-rw-rw-r--. 1 user user-group  50K nov.  13 01:44 all-bt-p.dat
-rw-rw-r--. 1 user user-group  54K nov.  13 01:44 all-fz-p.agr
-rw-rw-r--. 1 user user-group  49K nov.  13 01:44 all-fz-p.dat
drwxrwxr-x. 2 user user-group 4,0K nov.  12 01:11 al-p
drwxrwxr-x. 2 user user-group 4,0K nov.  12 01:11 bt-p
-rw-rw-r--. 1 user user-group 6,6K nov.  13 01:44 Dr-neutrons.agr
-rw-rw-r--. 1 user user-group 6,7K nov.  13 01:44 Dr-neutrons.dat
-rw-rw-r--. 1 user user-group 6,6K nov.  13 01:44 Dr-xrays.agr
-rw-rw-r--. 1 user user-group 6,7K nov.  13 01:44 Dr-xrays.dat
-rw-rw-r--. 1 user user-group  51K nov.  13 01:44 Evol-gr-neutrons.dat
-rw-rw-r--. 1 user user-group  51K nov.  13 01:44 Evol-gr-xrays.dat
-rw-rw-r--. 1 user user-group 127K nov.  13 01:44 Evol-Sq-neutrons.dat
-rw-rw-r--. 1 user user-group 127K nov.  13 01:44 Evol-Sq-xrays.dat
drwxrwxr-x. 2 user user-group 4,0K nov.  12 01:11 fz-p
-rw-rw-r--. 1 user user-group 6,6K nov.  13 01:44 gr-neutrons.agr
-rw-rw-r--. 1 user user-group 6,6K nov.  13 01:44 Gr-neutrons.agr
-rw-rw-r--. 1 user user-group 6,1K nov.  13 01:44 gr-neutrons.dat
-rw-rw-r--. 1 user user-group 6,1K nov.  13 01:44 Gr-neutrons.dat
-rw-rw-r--. 1 user user-group 6,6K nov.  13 01:44 gr-xrays.agr
-rw-rw-r--. 1 user user-group 6,6K nov.  13 01:44 Gr-xrays.agr
-rw-rw-r--. 1 user user-group 6,1K nov.  13 01:44 gr-xrays.dat
-rw-rw-r--. 1 user user-group 6,1K nov.  13 01:44 Gr-xrays.dat
-rw-rw-r--. 1 user user-group  19K nov.  13 01:44 sq-neutrons.agr
-rw-rw-r--. 1 user user-group  18K nov.  13 01:44 sq-neutrons.dat
-rw-rw-r--. 1 user user-group  19K nov.  13 01:44 sq-xrays.agr
-rw-rw-r--. 1 user user-group  18K nov.  13 01:44 sq-xrays.dat
-rw-rw-r--. 1 user user-group 6,6K nov.  13 01:44 Tr-neutrons.agr
-rw-rw-r--. 1 user user-group 6,7K nov.  13 01:44 Tr-neutrons.dat
-rw-rw-r--. 1 user user-group 6,6K nov.  13 01:44 Tr-xrays.agr
-rw-rw-r--. 1 user user-group 6,7K nov.  13 01:44 Tr-xrays.dat

sq/al-p:
total 160K
-rw-rw-r--. 1 user user-group 19K nov.  13 01:44 al_Ge_Ge.agr
-rw-rw-r--. 1 user user-group 18K nov.  13 01:44 al_Ge_Ge.dat
-rw-rw-r--. 1 user user-group 19K nov.  13 01:44 al_Ge_S.agr
-rw-rw-r--. 1 user user-group 18K nov.  13 01:44 al_Ge_S.dat
-rw-rw-r--. 1 user user-group 19K nov.  13 01:44 al_S_Ge.agr
-rw-rw-r--. 1 user user-group 18K nov.  13 01:44 al_S_Ge.dat
-rw-rw-r--. 1 user user-group 19K nov.  13 01:44 al_S_S.agr
-rw-rw-r--. 1 user user-group 18K nov.  13 01:44 al_S_S.dat

sq/bt-p:
total 160K
-rw-rw-r--. 1 user user-group 19K nov.  13 01:44 bt_CC.agr
-rw-rw-r--. 1 user user-group 18K nov.  13 01:44 bt_CC.dat
-rw-rw-r--. 1 user user-group 19K nov.  13 01:44 bt_NC.agr
-rw-rw-r--. 1 user user-group 18K nov.  13 01:44 bt_NC.dat
-rw-rw-r--. 1 user user-group 19K nov.  13 01:44 bt_NN.agr
-rw-rw-r--. 1 user user-group 18K nov.  13 01:44 bt_NN.dat
-rw-rw-r--. 1 user user-group 19K nov.  13 01:44 bt_ZZ.agr
-rw-rw-r--. 1 user user-group 18K nov.  13 01:44 bt_ZZ.dat

sq/fz-p:
total 160K
-rw-rw-r--. 1 user user-group 19K nov.  13 01:44 fz_Ge_Ge.agr
-rw-rw-r--. 1 user user-group 18K nov.  13 01:44 fz_Ge_Ge.dat
-rw-rw-r--. 1 user user-group 19K nov.  13 01:44 fz_Ge_S.agr
-rw-rw-r--. 1 user user-group 18K nov.  13 01:44 fz_Ge_S.dat
-rw-rw-r--. 1 user user-group 19K nov.  13 01:44 fz_S_Ge.agr
-rw-rw-r--. 1 user user-group 18K nov.  13 01:44 fz_S_Ge.dat
-rw-rw-r--. 1 user user-group 19K nov.  13 01:44 fz_S_S.agr
-rw-rw-r--. 1 user user-group 18K nov.  13 01:44 fz_S_S.dat
Structure factor from the fast Fourier transform of the g(r):
  • Dr-*.dat / Dr-*.agr :D(r) total scattering weighted function (both for X-rays and neutrons)
  • Tr-*.dat / Tr-*.agr: T(r) total scattering weighted function (both for X-rays and neutrons)
  • Gr-*.dat / G-*.agr : G(r) total scattering weighted function (both for X-rays and neutrons)
  • gr-*.dat / g-*.agr : g(r) total scattering weighted function (both for X-rays and neutrons)
  • sq-*.dat / sq-*.agr: total structure factor S(q) (both for X-rays and neutrons)
  • all-al-p.dat / all-al-p.agr: all the partial Ashcroft-Langreth Sab(q) structure factors
  • all-al-p.dat / all-fz-p.agr: all the partial Faber-Ziman Sab(q) structure factors
  • all-al-p.dat / all-bt-p.agr: all the partial Bhatia-Thornton Sab(q) structure factors *
  • The directory 'sq/al-p' contains all the partial Ashcroft-Langreth Sab(q) structure factors in separate files
  • The directory 'sq/fz-p' contains all the partial Faber-Ziman Sab(q) structure factors in separate files
  • The directory 'sq/bt-p' contains all the partial Bhatia-Thornton Sab(q) structure factors in separate files *
* Only if the system under study is composed of 2 chemical species.
  • Evol-* : Evaluation and output of some properties for each step of the simulation - only present if the "Evol" options is activated in the options file.

 


The new "sk" directory:

] ls -lhR sk
sk:
total 540K
-rw-rw-r--. 1 user user-group  54K nov.  13 01:44 all-al-p.agr
-rw-rw-r--. 1 user user-group  49K nov.  13 01:44 all-al-p.dat
-rw-rw-r--. 1 user user-group  72K nov.  13 01:44 all-bt-p.agr
-rw-rw-r--. 1 user user-group  50K nov.  13 01:44 all-bt-p.dat
-rw-rw-r--. 1 user user-group  54K nov.  13 01:44 all-fz-p.agr
-rw-rw-r--. 1 user user-group  49K nov.  13 01:44 all-fz-p.dat
drwxrwxr-x. 2 user user-group 4,0K nov.  12 01:11 al-p
drwxrwxr-x. 2 user user-group 4,0K nov.  12 01:11 al-pl
drwxrwxr-x. 2 user user-group 4,0K nov.  12 01:11 bt-p
drwxrwxr-x. 2 user user-group 4,0K nov.  12 01:11 fz-p
-rw-rw-r--. 1 user user-group  19K nov.  13 01:44 skl-neutrons.agr
-rw-rw-r--. 1 user user-group  18K nov.  13 01:44 skl-neutrons.dat
-rw-rw-r--. 1 user user-group  19K nov.  13 01:44 skl-xrays.agr
-rw-rw-r--. 1 user user-group  18K nov.  13 01:44 skl-xrays.dat
-rw-rw-r--. 1 user user-group  19K nov.  13 01:44 sk-neutrons.agr
-rw-rw-r--. 1 user user-group  18K nov.  13 01:44 sk-neutrons.dat
-rw-rw-r--. 1 user user-group  19K nov.  13 01:44 sk-xrays.agr
-rw-rw-r--. 1 user user-group  18K nov.  13 01:44 sk-xrays.dat

sk/al-p:
total 160K
-rw-rw-r--. 1 user user-group 19K nov.  13 01:44 al_Ge_Ge.agr
-rw-rw-r--. 1 user user-group 18K nov.  13 01:44 al_Ge_Ge.dat
-rw-rw-r--. 1 user user-group 19K nov.  13 01:44 al_Ge_S.agr
-rw-rw-r--. 1 user user-group 18K nov.  13 01:44 al_Ge_S.dat
-rw-rw-r--. 1 user user-group 19K nov.  13 01:44 al_S_Ge.agr
-rw-rw-r--. 1 user user-group 18K nov.  13 01:44 al_S_Ge.dat
-rw-rw-r--. 1 user user-group 19K nov.  13 01:44 al_S_S.agr
-rw-rw-r--. 1 user user-group 18K nov.  13 01:44 al_S_S.dat

sk/al-pl:
total 160K
-rw-rw-r--. 1 user user-group 19K nov.  13 01:44 al_Ge_Ge.agr
-rw-rw-r--. 1 user user-group 18K nov.  13 01:44 al_Ge_Ge.dat
-rw-rw-r--. 1 user user-group 19K nov.  13 01:44 al_Ge_S.agr
-rw-rw-r--. 1 user user-group 18K nov.  13 01:44 al_Ge_S.dat
-rw-rw-r--. 1 user user-group 19K nov.  13 01:44 al_S_Ge.agr
-rw-rw-r--. 1 user user-group 18K nov.  13 01:44 al_S_Ge.dat
-rw-rw-r--. 1 user user-group 19K nov.  13 01:44 al_S_S.agr
-rw-rw-r--. 1 user user-group 18K nov.  13 01:44 al_S_S.dat

sk/bt-p:
total 160K
-rw-rw-r--. 1 user user-group 19K nov.  13 01:44 bt_CC.agr
-rw-rw-r--. 1 user user-group 18K nov.  13 01:44 bt_CC.dat
-rw-rw-r--. 1 user user-group 19K nov.  13 01:44 bt_NC.agr
-rw-rw-r--. 1 user user-group 18K nov.  13 01:44 bt_NC.dat
-rw-rw-r--. 1 user user-group 19K nov.  13 01:44 bt_NN.agr
-rw-rw-r--. 1 user user-group 18K nov.  13 01:44 bt_NN.dat
-rw-rw-r--. 1 user user-group 19K nov.  13 01:44 bt_ZZ.agr
-rw-rw-r--. 1 user user-group 18K nov.  13 01:44 bt_ZZ.dat

sk/fz-p:
total 160K
-rw-rw-r--. 1 user user-group 19K nov.  13 01:44 fz_Ge_Ge.agr
-rw-rw-r--. 1 user user-group 18K nov.  13 01:44 fz_Ge_Ge.dat
-rw-rw-r--. 1 user user-group 19K nov.  13 01:44 fz_Ge_S.agr
-rw-rw-r--. 1 user user-group 18K nov.  13 01:44 fz_Ge_S.dat
-rw-rw-r--. 1 user user-group 19K nov.  13 01:44 fz_S_Ge.agr
-rw-rw-r--. 1 user user-group 18K nov.  13 01:44 fz_S_Ge.dat
-rw-rw-r--. 1 user user-group 19K nov.  13 01:44 fz_S_S.agr
-rw-rw-r--. 1 user user-group 18K nov.  13 01:44 fz_S_S.dat
Structure factor from the Debye equation:
  • sk-*.dat / sk-*.agr: total structure factor S(q) (both for X-rays and neutrons)
  • skl-*.dat / skl-*.agr: total structure factor S(q) (both for X-rays and neutrons) - smoothed
  • all-al-p.dat / all-al-p.agr: all the partial Ashcroft-Langreth Sab(q) structure factors
  • all-al-p.dat / all-fz-p.agr: all the partial Faber-Ziman Sab(q) structure factors
  • all-al-p.dat / all-bt-p.agr: all the partial Bhatia-Thornton Sab(q) structure factors *
  • The directory 'sq/al-p' contains all the partial Ashcroft-Langreth Sab(q) structure factors in separate files
  • The directory 'sq/al-pl' contains all the partial Ashcroft-Langreth Sab(q) structure factors in separate files - smoothed
  • The directory 'sq/fz-p' contains all the partial Faber-Ziman Sab(q) structure factors in separate files
  • The directory 'sq/bt-p' contains all the partial Bhatia-Thornton Sab(q) structure factors in separate files *
* Only if the system under study is composed of 2 chemical species.
  • Evol-* : Evaluation and output of some properties for each step of the simulation - only present if the "Evol" options is activated in the options file.

 


The new "msd" directory:

] ls -lhR msd
msd:
total 36K
drwxrwxr-x. 2 user user-group 4,0K nov.  12 01:13 atoms
-rw-rw-r--. 1 user user-group  394 nov.  13 01:45 corrections.dat
drwxrwxr-x. 2 user user-group 4,0K nov.  12 01:13 dir
-rw-rw-r--. 1 user user-group  385 nov.  13 01:45 drift.dat
-rw-rw-r--. 1 user user-group  452 nov.  13 01:45 drift-other.dat
-rw-rw-r--. 1 user user-group  904 nov.  13 01:45 msd.agr
-rw-rw-r--. 1 user user-group  307 nov.  13 01:45 msd.dat
-rw-rw-r--. 1 user user-group  904 nov.  13 01:45 msd-nac.agr
-rw-rw-r--. 1 user user-group  307 nov.  13 01:45 msd-nac.dat

msd/atoms:
total 184K
-rw-rw-r--. 1 user user-group  21K nov.  13 01:45 msd-Ge.agr
-rw-rw-r--. 1 user user-group 8,6K nov.  13 01:45 msd-Ge.dat
-rw-rw-r--. 1 user user-group  21K nov.  13 01:45 msd-Ge-nac.agr
-rw-rw-r--. 1 user user-group 8,6K nov.  13 01:45 msd-Ge-nac.dat
-rw-rw-r--. 1 user user-group  34K nov.  13 01:45 msd-S.agr
-rw-rw-r--. 1 user user-group  17K nov.  13 01:45 msd-S.dat
-rw-rw-r--. 1 user user-group  34K nov.  13 01:45 msd-S-nac.agr
-rw-rw-r--. 1 user user-group  17K nov.  13 01:45 msd-S-nac.dat

msd/dir:
total 16K
-rw-rw-r--. 1 user user-group 2,6K nov.  13 01:45 msd-d.agr
-rw-rw-r--. 1 user user-group 1,1K nov.  13 01:45 msd-d.dat
-rw-rw-r--. 1 user user-group 2,6K nov.  13 01:45 msd-nac-d.agr
-rw-rw-r--. 1 user user-group 1,1K nov.  13 01:45 msd-nac-d.dat

 

  • msd.dat / msd.agr: Average Mean Square Displacement for each chemical species
  • msd-nac.dat / msd-nac.agr: Non time Auto-Correlated (instantaneous) average Mean Square Displacement for each chemical species
  • drift.dat: drift of the center of mass of the simulation box on x, y and z, calculation done using the atomic positions
  • dritf-other.dat: drift of the center of mass of the simulation box on x, y and z, calculation done using the atomic velocities if available
  • corrections.dat: corrections applied to the MSD calculation due to the drift of the center of mass
  • The directory 'atoms' contains all the results of the calculation for each individual atom
  • The directory 'dir' contains all the results of the calculation of the MSD following the different directions of space: x, y, z, xy, xz and yz

 

 


The new "bonds" directory:

] ls -lhR bonds
bonds:
total 12K
-rw-rw-r--. 1 user user-group 1,4K nov.  13 01:44 bond-prop.dat
-rw-rw-r--. 1 user user-group  180 nov.  13 01:44 Evol-CS-Ge_S.dat
-rw-rw-r--. 1 user user-group  180 nov.  13 01:44 Evol-ES-Ge_S.dat

 


The new "angles" directory:

] ls -lhR angles
angles:
total 36K
-rw-rw-r--. 1 user user-group 3,2K nov.  13 01:44 angle_Ge_S_Ge.agr
-rw-rw-r--. 1 user user-group 2,8K nov.  13 01:44 angle_Ge_S_Ge.dat
-rw-rw-r--. 1 user user-group 3,2K nov.  13 01:44 angle_S_Ge_S.agr
-rw-rw-r--. 1 user user-group 2,8K nov.  13 01:44 angle_S_Ge_S.dat
-rw-rw-r--. 1 user user-group 3,3K nov.  13 01:44 dihedral-Ge_S_Ge_S.agr
-rw-rw-r--. 1 user user-group 2,8K nov.  13 01:44 dihedral-Ge_S_Ge_S.dat
-rw-rw-r--. 1 user user-group 3,3K nov.  13 01:44 dihedral-S_Ge_S_Ge.agr
-rw-rw-r--. 1 user user-group 2,8K nov.  13 01:44 dihedral-S_Ge_S_Ge.dat
drwxrwxr-x. 2 user user-group 4,0K nov.  12 01:11 Evol

angles/Evol:
total 96K
-rw-rw-r--. 1 user user-group 23K nov.  13 01:44 Evol-angle_Ge_S_Ge.dat
-rw-rw-r--. 1 user user-group 23K nov.  13 01:44 Evol-angle_S_Ge_S.dat
-rw-rw-r--. 1 user user-group 23K nov.  13 01:44 Evol-dihedral_Ge_S_Ge_S.dat
-rw-rw-r--. 1 user user-group 23K nov.  13 01:44 Evol-dihedral_S_Ge_S_Ge.dat

 


The new "rstat" directory:

] ls -lhR rstat
rstat:
total 336K
-rw-rw-r--. 1 user user-group  148 nov.  13 01:44 con-matrix-0.dat
-rw-rw-r--. 1 user user-group  148 nov.  13 01:44 con-matrix-1.dat
-rw-rw-r--. 1 user user-group  148 nov.  13 01:44 con-matrix-2.dat
-rw-rw-r--. 1 user user-group  148 nov.  13 01:44 con-matrix-3.dat
-rw-rw-r--. 1 user user-group  148 nov.  13 01:45 con-matrix-4.dat
-rw-rw-r--. 1 user user-group  148 nov.  13 01:45 con-matrix-5.dat
-rw-rw-r--. 1 user user-group  148 nov.  13 01:45 con-matrix-6.dat
-rw-rw-r--. 1 user user-group 1,3K nov.  13 01:44 evol-r-0.dat
-rw-rw-r--. 1 user user-group 1,3K nov.  13 01:44 evol-r-1.dat
-rw-rw-r--. 1 user user-group 1,3K nov.  13 01:44 evol-r-2.dat
-rw-rw-r--. 1 user user-group 1,3K nov.  13 01:44 evol-r-3.dat
-rw-rw-r--. 1 user user-group 1,3K nov.  13 01:45 evol-r-4.dat
-rw-rw-r--. 1 user user-group 1,3K nov.  13 01:45 evol-r-5.dat
-rw-rw-r--. 1 user user-group 1,3K nov.  13 01:45 evol-r-6.dat
-rw-rw-r--. 1 user user-group  988 nov.  13 01:44 evol-RINGS-0.dat
-rw-rw-r--. 1 user user-group  988 nov.  13 01:44 evol-RINGS-1.dat
-rw-rw-r--. 1 user user-group  988 nov.  13 01:44 evol-RINGS-2.dat
-rw-rw-r--. 1 user user-group  988 nov.  13 01:44 evol-RINGS-3.dat
-rw-rw-r--. 1 user user-group  988 nov.  13 01:45 evol-RINGS-4.dat
-rw-rw-r--. 1 user user-group  988 nov.  13 01:45 evol-RINGS-5.dat
-rw-rw-r--. 1 user user-group  988 nov.  13 01:45 evol-RINGS-6.dat
drwxrwxr-x. 2 user user-group 4,0K nov.  12 01:11 gr-0
drwxrwxr-x. 2 user user-group 4,0K nov.  12 01:11 gr-1
drwxrwxr-x. 2 user user-group 4,0K nov.  12 01:12 gr-2
drwxrwxr-x. 2 user user-group 4,0K nov.  12 01:12 gr-3
drwxrwxr-x. 2 user user-group 4,0K nov.  12 01:12 gr-4
drwxrwxr-x. 2 user user-group 4,0K nov.  12 01:12 gr-5
drwxrwxr-x. 2 user user-group 4,0K nov.  12 01:12 gr-6
drwxrwxr-x. 2 user user-group 4,0K nov.  12 01:11 liste-0
drwxrwxr-x. 2 user user-group 4,0K nov.  12 01:11 liste-1
drwxrwxr-x. 2 user user-group 4,0K nov.  12 01:11 liste-2
drwxrwxr-x. 2 user user-group 4,0K nov.  12 01:12 liste-3
drwxrwxr-x. 2 user user-group 4,0K nov.  12 01:12 liste-4
drwxrwxr-x. 2 user user-group 4,0K nov.  12 01:12 liste-5
drwxrwxr-x. 2 user user-group 4,0K nov.  12 01:12 liste-6
drwxrwxr-x. 2 user user-group 4,0K nov.  12 01:11 prop-0
drwxrwxr-x. 2 user user-group 4,0K nov.  12 01:11 prop-1
drwxrwxr-x. 2 user user-group 4,0K nov.  12 01:12 prop-2
drwxrwxr-x. 2 user user-group 4,0K nov.  12 01:12 prop-3
drwxrwxr-x. 2 user user-group 4,0K nov.  12 01:12 prop-4
drwxrwxr-x. 2 user user-group 4,0K nov.  12 01:12 prop-5
drwxrwxr-x. 2 user user-group 4,0K nov.  12 01:12 prop-6
-rw-rw-r--. 1 user user-group  745 nov.  13 01:44 rings-0.agr
-rw-rw-r--. 1 user user-group   65 nov.  13 01:44 rings-0.dat
-rw-rw-r--. 1 user user-group  745 nov.  13 01:44 rings-1.agr
-rw-rw-r--. 1 user user-group   65 nov.  13 01:44 rings-1.dat
-rw-rw-r--. 1 user user-group  745 nov.  13 01:44 rings-2.agr
-rw-rw-r--. 1 user user-group   65 nov.  13 01:44 rings-2.dat
-rw-rw-r--. 1 user user-group  745 nov.  13 01:44 rings-3.agr
-rw-rw-r--. 1 user user-group   65 nov.  13 01:44 rings-3.dat
-rw-rw-r--. 1 user user-group  745 nov.  13 01:45 rings-4.agr
-rw-rw-r--. 1 user user-group   65 nov.  13 01:45 rings-4.dat
-rw-rw-r--. 1 user user-group  745 nov.  13 01:45 rings-5.agr
-rw-rw-r--. 1 user user-group   65 nov.  13 01:45 rings-5.dat
-rw-rw-r--. 1 user user-group  745 nov.  13 01:45 rings-6.agr
-rw-rw-r--. 1 user user-group   65 nov.  13 01:45 rings-6.dat
-rw-rw-r--. 1 user user-group  373 nov.  13 01:44 RINGS-res-0.dat
-rw-rw-r--. 1 user user-group  373 nov.  13 01:44 RINGS-res-1.dat
-rw-rw-r--. 1 user user-group  373 nov.  13 01:44 RINGS-res-2.dat
-rw-rw-r--. 1 user user-group  373 nov.  13 01:44 RINGS-res-3.dat
-rw-rw-r--. 1 user user-group  373 nov.  13 01:45 RINGS-res-4.dat
-rw-rw-r--. 1 user user-group  290 nov.  13 01:45 RINGS-res-5.dat
-rw-rw-r--. 1 user user-group  290 nov.  13 01:45 RINGS-res-6.dat
-rw-rw-r--. 1 user user-group  755 nov.  13 01:44 r-p-at-0.agr
-rw-rw-r--. 1 user user-group   65 nov.  13 01:44 r-p-at-0.dat
-rw-rw-r--. 1 user user-group  755 nov.  13 01:44 r-p-at-1.agr
-rw-rw-r--. 1 user user-group   65 nov.  13 01:44 r-p-at-1.dat
-rw-rw-r--. 1 user user-group  755 nov.  13 01:44 r-p-at-2.agr
-rw-rw-r--. 1 user user-group   65 nov.  13 01:44 r-p-at-2.dat
-rw-rw-r--. 1 user user-group  755 nov.  13 01:44 r-p-at-3.agr
-rw-rw-r--. 1 user user-group   65 nov.  13 01:44 r-p-at-3.dat
-rw-rw-r--. 1 user user-group  755 nov.  13 01:45 r-p-at-4.agr
-rw-rw-r--. 1 user user-group   65 nov.  13 01:45 r-p-at-4.dat
-rw-rw-r--. 1 user user-group  755 nov.  13 01:45 r-p-at-5.agr
-rw-rw-r--. 1 user user-group   65 nov.  13 01:45 r-p-at-5.dat
-rw-rw-r--. 1 user user-group  755 nov.  13 01:45 r-p-at-6.agr
-rw-rw-r--. 1 user user-group   65 nov.  13 01:45 r-p-at-6.dat
drwxrwxr-x. 2 user user-group 4,0K nov.  12 01:11 sq-0
drwxrwxr-x. 2 user user-group 4,0K nov.  12 01:11 sq-1
drwxrwxr-x. 2 user user-group 4,0K nov.  12 01:12 sq-2
drwxrwxr-x. 2 user user-group 4,0K nov.  12 01:12 sq-3
drwxrwxr-x. 2 user user-group 4,0K nov.  12 01:12 sq-4
drwxrwxr-x. 2 user user-group 4,0K nov.  12 01:12 sq-5
drwxrwxr-x. 2 user user-group 4,0K nov.  12 01:13 sq-6

rstat/gr-3:
total 16K
-rw-rw-r--. 1 user user-group 660 nov.  13 01:45 gr-r-irr-3.agr
-rw-rw-r--. 1 user user-group 179 nov.  13 01:45 gr-r-irr-3.dat
-rw-rw-r--. 1 user user-group 660 nov.  13 01:45 gr-r-red-3.agr
-rw-rw-r--. 1 user user-group 179 nov.  13 01:45 gr-r-red-3.dat

rstat/liste-3:
total 8,0K
-rw-rw-r--. 1 user user-group 638 nov.  13 01:44 r4-3.dat
-rw-rw-r--. 1 user user-group 638 nov.  13 01:44 ri4-3.dat

rstat/prop-3:
total 48K
-rw-rw-r--. 1 user user-group  72 nov.  13 01:45 angular-irr-3.dat
-rw-rw-r--. 1 user user-group  72 nov.  13 01:44 angular-red-3.dat
-rw-rw-r--. 1 user user-group 144 nov.  13 01:45 coording-irr-3.dat
-rw-rw-r--. 1 user user-group 144 nov.  13 01:44 coording-red-3.dat
-rw-rw-r--. 1 user user-group  72 nov.  13 01:45 diedral-irr-3.dat
-rw-rw-r--. 1 user user-group  72 nov.  13 01:44 diedral-red-3.dat
-rw-rw-r--. 1 user user-group 108 nov.  13 01:45 distij-irr-3.dat
-rw-rw-r--. 1 user user-group 108 nov.  13 01:44 distij-red-3.dat
-rw-rw-r--. 1 user user-group  35 nov.  13 01:45 distl-irr-3.dat
-rw-rw-r--. 1 user user-group  35 nov.  13 01:44 distl-red-3.dat
-rw-rw-r--. 1 user user-group 490 nov.  13 01:45 rp-irr-3.dat
-rw-rw-r--. 1 user user-group 490 nov.  13 01:44 rp-red-3.dat

rstat/sq-3:
total 2,4M
-rw-rw-r--. 1 user user-group 89K nov.  13 01:45 atoms-t4-al-irr-3.agr
-rw-rw-r--. 1 user user-group 54K nov.  13 01:45 atoms-t4-al-irr-3.dat
-rw-rw-r--. 1 user user-group 89K nov.  13 01:45 atoms-t4-al-red-3.agr
-rw-rw-r--. 1 user user-group 54K nov.  13 01:45 atoms-t4-al-red-3.dat
-rw-rw-r--. 1 user user-group 54K nov.  13 01:45 atoms-t4-bt-irr-3.agr
-rw-rw-r--. 1 user user-group 36K nov.  13 01:45 atoms-t4-bt-irr-3.dat
-rw-rw-r--. 1 user user-group 54K nov.  13 01:45 atoms-t4-bt-red-3.agr
-rw-rw-r--. 1 user user-group 36K nov.  13 01:45 atoms-t4-bt-red-3.dat
-rw-rw-r--. 1 user user-group 71K nov.  13 01:45 atoms-t4-fz-irr-3.agr
-rw-rw-r--. 1 user user-group 45K nov.  13 01:45 atoms-t4-fz-irr-3.dat
-rw-rw-r--. 1 user user-group 71K nov.  13 01:45 atoms-t4-fz-red-3.agr
-rw-rw-r--. 1 user user-group 45K nov.  13 01:45 atoms-t4-fz-red-3.dat
-rw-rw-r--. 1 user user-group 36K nov.  13 01:45 baryc-al-irr-3.agr
-rw-rw-r--. 1 user user-group 19K nov.  13 01:45 baryc-al-irr-3.dat
-rw-rw-r--. 1 user user-group 36K nov.  13 01:45 baryc-al-red-3.agr
-rw-rw-r--. 1 user user-group 19K nov.  13 01:45 baryc-al-red-3.dat
-rw-rw-r--. 1 user user-group 89K nov.  13 01:45 inode-t4-al-irr-3.agr
-rw-rw-r--. 1 user user-group 54K nov.  13 01:45 inode-t4-al-irr-3.dat
-rw-rw-r--. 1 user user-group 89K nov.  13 01:45 inode-t4-al-red-3.agr
-rw-rw-r--. 1 user user-group 54K nov.  13 01:45 inode-t4-al-red-3.dat
-rw-rw-r--. 1 user user-group 54K nov.  13 01:45 inode-t4-bt-irr-3.agr
-rw-rw-r--. 1 user user-group 36K nov.  13 01:45 inode-t4-bt-irr-3.dat
-rw-rw-r--. 1 user user-group 54K nov.  13 01:45 inode-t4-bt-red-3.agr
-rw-rw-r--. 1 user user-group 36K nov.  13 01:45 inode-t4-bt-red-3.dat
-rw-rw-r--. 1 user user-group 71K nov.  13 01:45 inode-t4-fz-irr-3.agr
-rw-rw-r--. 1 user user-group 45K nov.  13 01:45 inode-t4-fz-irr-3.dat
-rw-rw-r--. 1 user user-group 71K nov.  13 01:45 inode-t4-fz-red-3.agr
-rw-rw-r--. 1 user user-group 45K nov.  13 01:45 inode-t4-fz-red-3.dat
-rw-rw-r--. 1 user user-group 89K nov.  13 01:45 rings-t4-al-irr-3.agr
-rw-rw-r--. 1 user user-group 54K nov.  13 01:45 rings-t4-al-irr-3.dat
-rw-rw-r--. 1 user user-group 89K nov.  13 01:45 rings-t4-al-red-3.agr
-rw-rw-r--. 1 user user-group 54K nov.  13 01:45 rings-t4-al-red-3.dat
-rw-rw-r--. 1 user user-group 54K nov.  13 01:45 rings-t4-bt-irr-3.agr
-rw-rw-r--. 1 user user-group 36K nov.  13 01:45 rings-t4-bt-irr-3.dat
-rw-rw-r--. 1 user user-group 54K nov.  13 01:45 rings-t4-bt-red-3.agr
-rw-rw-r--. 1 user user-group 36K nov.  13 01:45 rings-t4-bt-red-3.dat
-rw-rw-r--. 1 user user-group 71K nov.  13 01:45 rings-t4-fz-irr-3.agr
-rw-rw-r--. 1 user user-group 45K nov.  13 01:45 rings-t4-fz-irr-3.dat
-rw-rw-r--. 1 user user-group 71K nov.  13 01:45 rings-t4-fz-red-3.agr
-rw-rw-r--. 1 user user-group 45K nov.  13 01:45 rings-t4-fz-red-3.dat

 


The new "voids" directory:

] ls -lhR voids
voids:
total 24K
-rw-rw-r--. 1 user user-group  754 nov.  13 01:45 g-voids.agr
-rw-rw-r--. 1 user user-group  255 nov.  13 01:45 g-voids.dat
-rw-rw-r--. 1 user user-group 1,7K nov.  13 01:45 size-g-voids.agr
-rw-rw-r--. 1 user user-group  661 nov.  13 01:45 size-g-voids.dat
-rw-rw-r--. 1 user user-group  658 nov.  13 01:45 s-voids.agr
-rw-rw-r--. 1 user user-group  155 nov.  13 01:45 s-voids.dat

 


The new "dx" directory:

] ls -lh dx
dx

total 1,9M
drwxrwxr-x. 14 user user-group 4,0K nov.  12 01:11 evol
-rw-rw-r--.  1 user user-group 1,8M nov.  13 01:45 GeS2-liquid.dx
-rw-rw-r--.  1 user user-group  34K nov.  13 01:45 GeS2-liquid-path.dx
-rw-rw-r--.  1 user user-group 3,0K nov.  13 01:45 GeS2-liquid-tetra.dx
-rw-rw-r--.  1 user user-group 3,2K nov.  13 01:45 GeS2-liquid-voids.dx
-rw-rw-r--.  1 user user-group  10K nov.  13 01:44 rings-bc-GeS2-liquid-0-irr.dx
-rw-rw-r--.  1 user user-group  10K nov.  13 01:44 rings-bc-GeS2-liquid-0-red.dx
-rw-rw-r--.  1 user user-group  10K nov.  13 01:44 rings-bc-GeS2-liquid-1-irr.dx
-rw-rw-r--.  1 user user-group  10K nov.  13 01:44 rings-bc-GeS2-liquid-1-red.dx
-rw-rw-r--.  1 user user-group  10K nov.  13 01:44 rings-bc-GeS2-liquid-2-irr.dx
-rw-rw-r--.  1 user user-group  10K nov.  13 01:44 rings-bc-GeS2-liquid-2-red.dx
-rw-rw-r--.  1 user user-group  10K nov.  13 01:44 rings-bc-GeS2-liquid-3-irr.dx
-rw-rw-r--.  1 user user-group  10K nov.  13 01:44 rings-bc-GeS2-liquid-3-red.dx
-rw-rw-r--.  1 user user-group  10K nov.  13 01:45 rings-bc-GeS2-liquid-4-irr.dx
-rw-rw-r--.  1 user user-group  10K nov.  13 01:45 rings-bc-GeS2-liquid-4-red.dx
-rw-rw-r--.  1 user user-group  10K nov.  13 01:45 rings-bc-GeS2-liquid-5-red.dx
drwxrwxr-x.  2 user user-group 4,0K nov.  12 01:13 tetra
drwxrwxr-x.  2 user user-group 4,0K nov.  12 01:13 voids

dx/tetra:
total 96K
-rw-rw-r--. 1 user user-group 2,9K nov.  13 01:45 ctetra-dx1
-rw-rw-r--. 1 user user-group 3,0K nov.  13 01:45 ctetra-dx2
-rw-rw-r--. 1 user user-group 3,5K nov.  13 01:45 ctetra-dx3
-rw-rw-r--. 1 user user-group 3,3K nov.  13 01:45 ctetra-dx4
-rw-rw-r--. 1 user user-group 3,4K nov.  13 01:45 ctetra-dx5
-rw-rw-r--. 1 user user-group 8,0K nov.  13 01:45 ptetra-dx1
-rw-rw-r--. 1 user user-group 8,2K nov.  13 01:45 ptetra-dx2
-rw-rw-r--. 1 user user-group 9,4K nov.  13 01:45 ptetra-dx3
-rw-rw-r--. 1 user user-group 9,0K nov.  13 01:45 ptetra-dx4
-rw-rw-r--. 1 user user-group 9,2K nov.  13 01:45 ptetra-dx5
-rw-rw-r--. 1 user user-group 2,5K nov.  13 01:45 vtetra-dx1
-rw-rw-r--. 1 user user-group 2,5K nov.  13 01:45 vtetra-dx2
-rw-rw-r--. 1 user user-group 2,9K nov.  13 01:45 vtetra-dx3
-rw-rw-r--. 1 user user-group 2,8K nov.  13 01:45 vtetra-dx4
-rw-rw-r--. 1 user user-group 2,9K nov.  13 01:45 vtetra-dx5

dx/voids:
total 28K
-rw-rw-r--. 1 user user-group 6,2K nov.  13 01:45 vpos-dx
-rw-rw-r--. 1 user user-group 2,0K nov.  13 01:45 vvac-dx1
-rw-rw-r--. 1 user user-group 2,0K nov.  13 01:45 vvac-dx2
-rw-rw-r--. 1 user user-group 2,0K nov.  13 01:45 vvac-dx3
-rw-rw-r--. 1 user user-group 2,0K nov.  13 01:45 vvac-dx4
-rw-rw-r--. 1 user user-group 2,0K nov.  13 01:45 vvac-dx5

dx/evol:
total 48K
drwxrwxr-x. 2 user user-group 4,0K nov.  12 01:11 angle-Ge_S_Ge
drwxrwxr-x. 2 user user-group 4,0K nov.  12 01:11 angle-S_Ge_S
drwxrwxr-x. 2 user user-group 4,0K nov.  12 01:11 di-Ge_S_Ge_S
drwxrwxr-x. 2 user user-group 4,0K nov.  12 01:11 di-S_Ge_S_Ge
drwxrwxr-x. 2 user user-group 4,0K nov.  12 01:11 grGe_Ge
drwxrwxr-x. 2 user user-group 4,0K nov.  12 01:11 grGe_S
drwxrwxr-x. 2 user user-group 4,0K nov.  12 01:11 gr-neutrons
drwxrwxr-x. 2 user user-group 4,0K nov.  12 01:11 gr-simul
drwxrwxr-x. 2 user user-group 4,0K nov.  12 01:11 grS_S
drwxrwxr-x. 2 user user-group 4,0K nov.  12 01:11 gr-xrays
drwxrwxr-x. 2 user user-group 4,0K nov.  12 01:11 sq-neutrons
drwxrwxr-x. 2 user user-group 4,0K nov.  12 01:11 sq-xrays

dx/evol/angle-Ge_S_Ge:
total 68K
-rw-rw-r--. 1 user user-group 1,8K nov.  13 01:44 angle-Ge_S_Ge.dx
-rw-rw-r--. 1 user user-group  28K nov.  13 01:44 g.dat
-rw-rw-r--. 1 user user-group 9,3K nov.  13 01:44 x.dat
-rw-rw-r--. 1 user user-group 9,3K nov.  13 01:44 y.dat
-rw-rw-r--. 1 user user-group 9,3K nov.  13 01:44 z.dat

 

Last Updated on Tuesday, 10 July 2012 03:06  

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