[ase-users] Parallel Lammps

[Ask Hjorth Larsen]

Dear Saber,


Am Sa., 14. März 2020 um 05:11 Uhr schrieb Saber Naserifar via
ase-users <ase-users at listserv.fysik.dtu.dk>:
>
> Dear ASE developers,
>
> I am trying to use ASE to run Lammps calculations. I am able to run the calculations using single processor. But when I try to run a parallel job it throws the following error. I am not able to find the problem. Would someone give me some instructions on where to look for the problem?
>
> Thank you!
>
> Traceback (most recent call last):
>   File "reqm.py", line 83, in <module>
>     optimizer.run(fmax = 0.05)
>   File "/home/naseri/codes/ASE/ase/optimize/optimize.py", line 174, in run
>     f = self.atoms.get_forces()
>   File "/home/naseri/codes/ASE/ase/atoms.py", line 734, in get_forces
>     forces = self._calc.get_forces(self)
>   File "/home/naseri/codes/ASE/ase/calculators/lammpsrun.py", line 141, in get_forces
>     self.update(atoms)
>   File "/home/naseri/codes/ASE/ase/calculators/lammpsrun.py", line 153, in update
>     self.calculate(atoms)
>   File "/home/naseri/codes/ASE/ase/calculators/lammpsrun.py", line 171, in calculate
>     self.run()
>   File "/home/naseri/codes/ASE/ase/calculators/lammpsrun.py", line 238, in run
>     stdin=PIPE, stdout=PIPE)
>   File "/software/python/2.7.15/lib/python2.7/subprocess.py", line 394, in __init__
>     errread, errwrite)
>   File "/software/python/2.7.15/lib/python2.7/subprocess.py", line 1047, in _execute_child
>     raise child_exception
> OSError: [Errno 2] No such file or directory

I know this is getting a bit old, but oh well.

Pleas post the input script and any relevant files.

(Outside of that, there aren't that many experts in parallel ASE + lammps.)

Best regards
Ask