Error in read_data

LAMMPS
1

I got the error during the running of the input script of LAMMPS:

ERROR: Cannot read_data without add keyword after simulation box is defined (src/read_data.cpp:316)
Last command: read_data data.data

The input file is attached. Please review it,.
The initial configuration of atoms is also attached in data.data file.
input.lammps (1.2 KB)

data.data (78.8 KB)

2

This input does not produce the error you are reporting, but rather the following:

ERROR on proc 0: Cannot open input script in.PMMCS: No such file or directory (src/input.cpp:1046)
Last command: in.PMMCS
Abort(1) on node 0 (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
3

But the in.PMMCS is in the same directory. Bow it is possible that input script cannot opened in in.PMMCS?

4

There is none for me since you did not provide it.

5

Below I have uploaded three files, including input script (input.lammps), initial atoms configuration (data.data), and the potential (in.PMMCS). Can you please tell me where it gives me error?

input.lammps (1.2 KB)
in.PMMCS (1.3 KB)
data.data (78.8 KB)

6

I doubt that the inputs you are providing are the one you used to trigger your error.

If I run your script with LAMMPS 2Aug2023, I got:

ERROR: Cannot use read_data add before simulation box is defined (../read_data.cpp:344)

Long-story short, you put the “add append” on your first read_data command, not on your second.