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I just started to use lammps and I'm having trouble with reading tersoff. data. How can I solve it

lmp_serial.exe -in main.in
LAMMPS (4 Jan 2019)
  using 5 OpenMP thread(s) per MPI task
Reading data file ...
ERROR on proc 0: Cannot open file tersoff.data (../read_data.cpp:1938)
Last command: read_data tersoff.data

I'm getting this error

1 Answers1

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Could you please show the content of tersoff.data (at least the first lines) ?

Few things that may help you :

  • The file must be in the same folder than lmp_serial.exe for Lammps to find it with the command you used.
  • For plain text, the file encoding must be readable by Lammps (use UTF8).
  • read_data takes input files that are formatted as described here : https://lammps.sandia.gov/doc/read_data.html
  • Be very careful with any file passed to Lammps, as its way of reading inputs is a bit old-fashioned and inflexible. Any formatting mistake will raise an error.
  • If tersoff.data describes a Tersoff potential, it has to be read by the pair_tersoff command. In Lammps, read_data is only used for setting up the initial position/type of atoms and the simulation box.
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