[ase-users] Error message: when LAMMPS imported from ase.calculators.lammpsrun
Dong gi Kang
kdg4206 at gmail.com
Wed Dec 16 13:22:55 CET 2020
Hi Albert,
Yes, I did : {path}/src/lmp_serial
Kind regards,
Tonggih
From: Albert Bruix Fusté <abruix at ub.edu>
Date: Wednesday, 16 December 2020 at 12:11
To: Dong gi Kang <kdg4206 at gmail.com>
Cc: ase-users at listserv.fysik.dtu.dk <ase-users at listserv.fysik.dtu.dk>
Subject: Re: [ase-users] Error message: when LAMMPS imported from ase.calculators.lammpsrun
Hi Dong,
Have you written "/path/to/lmp_binary" or the exact path to your lammps binary file?
Best,
Albert
Albert Bruix - Beatriu de Pinós Fellow
Institut de Química Teòrica i Computacional (IQTC-UB)
Departament de Química-Física. Universitat de Barcelona
Missatge de Dong gi Kang via ase-users <ase-users at listserv.fysik.dtu.dk<mailto:ase-users at listserv.fysik.dtu.dk>> del dia dc., 16 de des. 2020 a les 13:06:
Hello ase users,
I have been using lammps and today I installed/compiled lammps-python which can run all the “{lammps}/examples” script without any error.
After that, I defined the environment variable: “export ASE_LAMMPSRUN_COMMAND=/path/to/lmp_binary”
However, example script gives an error message (when I use from ase.calculators.lammpslib import LAMMPSlib doesn’t give any error)
Could you please give any advice to resolve the error?
Thanking you for your time and advice in advance.
Kind regards,
Dong-gi Kang
```
``` example script ```
from ase import Atoms, Atom
from ase.calculators.lammpsrun import LAMMPS
a = [6.5, 6.5, 7.7]
d = 2.3608
NaCl = Atoms([Atom('Na', [0, 0, 0]),
Atom('Cl', [0, 0, d])],
cell=a, pbc=True)
calc = LAMMPS()
NaCl.calc = calc
print(NaCl.get_stress())
```
```
```Error message ```
---------------------------------------------------------------------------
FileNotFoundError Traceback (most recent call last)
<ipython-input-8-3b3fca2d2283> in <module>
11 NaCl.calc = calc
12
---> 13 print(NaCl.get_stress())
~/.local/lib/python3.7/site-packages/ase/atoms.py in get_stress(self, voigt, apply_constraint, include_ideal_gas)
824 raise RuntimeError('Atoms object has no calculator.')
825
--> 826 stress = self._calc.get_stress(self)
827 shape = stress.shape
828
~/.local/lib/python3.7/site-packages/ase/calculators/calculator.py in get_stress(self, atoms)
700
701 def get_stress(self, atoms=None):
--> 702 return self.get_property('stress', atoms)
703
704 def get_stresses(self, atoms=None):
~/.local/lib/python3.7/site-packages/ase/calculators/calculator.py in get_property(self, name, atoms, allow_calculation)
736 if not allow_calculation:
737 return None
--> 738 self.calculate(atoms, [name], system_changes)
739
740 if name == 'magmom' and 'magmom' not in self.results:
~/.local/lib/python3.7/site-packages/ase/calculators/lammpsrun.py in calculate(self, atoms, properties, system_changes)
319 system_changes = all_changes
320 Calculator.calculate(self, atoms, properties, system_changes)
--> 321 self.run()
322
323 def _lmp_alive(self):
~/.local/lib/python3.7/site-packages/ase/calculators/lammpsrun.py in run(self, set_atoms)
436 shlex.split(command, posix=(os.name == "posix")),
437 stdin=PIPE,
--> 438 stdout=PIPE,
439 )
440 lmp_handle = self._lmp_handle
/opt/miniconda3/lib/python3.7/subprocess.py in __init__(self, args, bufsize, executable, stdin, stdout, stderr, preexec_fn, close_fds, shell, cwd, env, universal_newlines, startupinfo, creationflags, restore_signals, start_new_session, pass_fds, encoding, errors, text)
773 c2pread, c2pwrite,
774 errread, errwrite,
--> 775 restore_signals, start_new_session)
776 except:
777 # Cleanup if the child failed starting.
/opt/miniconda3/lib/python3.7/subprocess.py in _execute_child(self, args, executable, preexec_fn, close_fds, pass_fds, cwd, env, startupinfo, creationflags, shell, p2cread, p2cwrite, c2pread, c2pwrite, errread, errwrite, restore_signals, start_new_session)
1520 if errno_num == errno.ENOENT:
1521 err_msg += ': ' + repr(err_filename)
-> 1522 raise child_exception_type(errno_num, err_msg, err_filename)
1523 raise child_exception_type(err_msg)
1524
FileNotFoundError: [Errno 2] No such file or directory: 'lammps': 'lammps'
```
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