[ase-users] Problem reading lammps dump files

Sebastian Echeverri sebastianecheverrir at gmail.com
Fri Mar 12 12:51:34 CET 2021


Dear Ase Users,

I am trying to read a dump file from Lammps, you will find it attached
(dump.prd).

The commands that I am using are the following:

from ase.io       import read
AtomsInTime = read(filename="dump.prd",  format="lammps-dump-text")

And i am getting the error that you will find below.

Any ideas of what might be the problem?
Python 3.7.6
ase    3.21.1

Regards,
Sebastián
 dump.prd
<https://drive.google.com/file/d/1EjlZmF59lD_jrTP0GtTUGyNMq8qcJuqL/view?usp=drive_web>

Traceback (most recent call last):
  File "writeLammpsFilesASE.py", line 30, in <module>
    AtomsInTime = read(filename="dump.prd",  format="lammps-dump-text")
  File
"/home/sebastian/.local/lib/python3.7/site-packages/ase/io/formats.py",
line 683, in read
    parallel=parallel, **kwargs))
  File
"/home/sebastian/.local/lib/python3.7/site-packages/ase/parallel.py", line
273, in new_generator
    for result in generator(*args, **kwargs):
  File
"/home/sebastian/.local/lib/python3.7/site-packages/ase/io/formats.py",
line 749, in _iread
    for dct in io.read(fd, *args, **kwargs):
  File
"/home/sebastian/.local/lib/python3.7/site-packages/ase/io/formats.py",
line 505, in wrap_read_function
    for atoms in read(filename, index, **kwargs):
  File
"/home/sebastian/.local/lib/python3.7/site-packages/ase/io/lammpsrun.py",
line 289, in read_lammps_dump_text
    **kwargs
  File
"/home/sebastian/.local/lib/python3.7/site-packages/ase/io/lammpsrun.py",
line 183, in lammps_data_to_ase_atoms
    return out_atoms
UnboundLocalError: local variable 'out_atoms' referenced before assignment
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