Output¶

Overview

The GCMC code writes a couple of output files, each described in this section. It also produces a number of reaxff output files, and some of these are described in the original reaxff documentation by van Duin. Keep in mind that these files might not provide a complete or correct picture of the simulation, as they could also contain data originating from rejected MC trial moves.

geo_MCXXXXXX

This file is generated every X accepted MC moves and contains the current geometry of the system in biograph format (X is set with the resfrq keyword in the control_MC file).

insertData_MCXXXXXX

This file contains a table of all the atoms in the system with their MC Molecule Type and MC Insert Number. This data can be used to map atoms to an inserted molecule, and is needed if you want to restart your calculation from an accepted MC step. The table contains -1 values for atoms that were in the original input and did not get a manually assigned MCInsert Molecule Type and MC Insert Number, the GCMC code will not modify these atoms during the MC steps.

Also see the section on insertData_MC file.

MCstats

The MCstats file is a logfile that contains the statistics of the MC simulation. The GCMC code writes a single line to it after every MC step, containing the number of: Tried MC moves (tried), Accepted MC moves (accept), Rejected MC moves (reject), Accepted Insertion/Deletion/Moving/Volume change MC moves (addAcc/delAcc/mvAcc/volAcc), Rejected Insertion/Deletion/Moving/Volume change MC moves (addRej/delRej/mvRej/volRej)

An example of the MCstats file:

tried accept reject    addAcc delAcc  mvAcc volAcc    addRej delRej  mvRej volRej
    0      1      0         1      0      0      0         0      0      0      0
    1      1      1         1      0      0      0         0      0      1      0
    2      1      2         1      0      0      0         0      0      2      0
    3      1      3         1      0      0      0         0      1      2      0
    4      1      4         1      0      0      0         1      1      2      0
    5      1      5         1      0      0      0         1      1      3      0
    6      1      6         1      0      0      0         1      2      3      0
    7      1      7         1      0      0      0         1      3      3      0
    8      1      8         1      0      0      0         1      3      4      0
    9      1      9         1      0      0      0         1      4      4      0
   10      1     10         1      0      0      0         1      4      5      0
   11      2     10         2      0      0      0         1      4      5      0
   12      3     10         3      0      0      0         1      4      5      0

Elog

The Elog file contains the Volume and energies of the accepted MC steps. The energies in this logfile are the pure ReaxFF energy of the system (RxFFEnergy) and the MC corrected energy, which is used in determining if the step should be accepted or not (see the section on calculating energies for details).

An example of the Elog file:

Iteration Naccepted      Volume   MC Energy  RxFFEnergy
        0         1    15625.00    -3098.88    -3179.88
        2         2    15625.00    -3107.92    -3269.92
        3         3    15625.00    -3130.13    -3373.13
        4         4    15625.00    -3160.05    -3484.05
        6         5    15625.00    -3169.77    -3493.77
       11         6    15625.00    -3200.13    -3605.13

reaxout.kf

This is the binary logfile generated by the GCMC code. Its contents can be viewed with the KFBrowser utility, or it can be loaded into ADFMovie to view the geometries in the file. Only the data of successful MC moves is written to this file.