Home Documentation Using R.I.N.G.S. The outputting system of the R.I.N.G.S. code - The new 'msd' directory

The outputting system of the R.I.N.G.S. code - The new 'msd' directory

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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

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

 

 



Last Updated on Tuesday, 10 July 2012 03:06  

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