Errors in using phonoLAMMPS with deepmd-2.0.3-gpu and lammps-dp package

[ZhouXY-PKU]

Hello everyone,

I have tried to do calculation using phonoLAMMPS(0.5.2) with deepmd-2.0.3-gpu and lammps-dp package and run into problems like below:

Traceback (most recent call last):
  File "$CONDA_ENV_ROOT/bin/phonolammps", line 79, in <module>
    phlammps = Phonolammps(args.lammps_input_file,
  File "$D$CONDA_ENV_ROOT/lib/python3.9/site-packages/phonolammps/__init__.py", line 261, in __init__
    self._structure = get_structure_from_lammps(self._lammps_commands_list)
  File "$CONDA_ENV_ROOT/lib/python3.9/site-packages/phonolammps/iofile.py", line 101, in get_structure_from_lammps
    xlo =lmp.extract_global("boxxlo", 1)
  File "$CONDA_ENV_ROOT/lib/python3.9/site-packages/lammps/core.py", line 815, in extract_global
    else: return target_type(ptr[0])
TypeError: 'int' object is not subscriptable

Then I printed out ptr and found that ptr is an int, so I changed ptr[0] in line 815 to ptr, but run into another problem:

Traceback (most recent call last):
  File "$CONDA_ENV_ROOT/bin/phonolammps", line 79, in <module>
    phlammps = Phonolammps(args.lammps_input_file,
  File "$D$CONDA_ENV_ROOT/lib/python3.9/site-packages/phonolammps/__init__.py", line 261, in __init__
    self._structure = get_structure_from_lammps(self._lammps_commands_list)
  File "$CONDA_ENV_ROOT/lib/python3.9/site-packages/phonolammps/iofile.py", line 101, in get_structure_from_lammps
    xlo =lmp.extract_global("boxxlo", 1)
  File "$CONDA_ENV_ROOT/lib/python3.9/site-packages/lammps/core.py", line 815, in extract_global
    else: return target_type(ptr)
TypeError: 'NoneType' object is not callable

I further tried to define a new function as target_type but failed again.

So how can I deal with it? Should I compile LAMMPS by myself?

Thank you very much!

[njzjz]

I don't find it related to DeePMD-kit - you should report to LAMMPS repository.

[wanghan-iapcm]

You may try your code with a classical force field and see if it works.

[ZhouXY-PKU]

We have found that the constant LAMMPS_DOUBLE is set to be 2 in lammps-dp but 1 in phonoLAMMPS. So we changed the related values from 1 to 2 in phonoLAMMPS, and now it works.

Thank you very much anyway!