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

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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


Last Updated on Tuesday, 10 July 2012 03:06  

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