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LAMMPS log files contain both text and numeric data. The format of data from MD run can be customized by LAMMPS command thermo_style, e.g.:
thermo_style custom step c_gbT press pxx pyy pzz pxy pxz pyz v_dx v_dy pe etotal c_lsurfT
Each block of data from MD
run has a header, e.g.:
Step gbT Press Pxx Pyy Pzz Pxy Pxz Pyz dx dy PotEng TotEng lsurfT
If the file starts with "
LAMMPS (" string, fityk recognizes that this is LAMMPS log files, and implicitly uses last-line-header option when reading the file. That's the only LAMMPS-specific feature of fityk. This should be enough to parse most of the log files.
The data is NOT displayed correctly if the style of thermodynamic data (
thermo_style) is changed between MD runs.
(let me know if there are other cases not handled properly - Marcin Wojdyr)
All the columns can be read from the command line:
$ fityk /tmp/log.D53-0-x2y25.gz:1:2..::
or from GUI, using
Data > Load File dialog.