[ase-users] Parallel Lammps

[Ask Hjorth Larsen]

Dear Saber, (re-added mailing list, please reply to list)

Am Sa., 18. Apr. 2020 um 03:27 Uhr schrieb Saber Naserifar <naseri at caltech.edu>:
>
> Dear Ask,
> Thank you very much for getting back to me. Using the newer version of ASE solved my problem. I am now able to run parallel Lammps calculations.
> By the way, I found a few small bugs in the functions that write Lammps input files. If you want I can send you my updated versions.

Great!  There have been some changes to some of the lammps formats
recently so you may want to try the developer version (I'll try to
manage a new stable release within not *too* long).  If they are still
in the dev version you are more than welcome to open issues (and more
so to contribute merge requests) on gitlab.

Best regards
Ask

> Best,
> Saber
>
> On Tue, Apr 14, 2020 at 6:25 PM Ask Hjorth Larsen <asklarsen at gmail.com> wrote:
>>
>> 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
>
>
>
> --
> Saber Naserifar, Ph.D.
>
> Postdoctoral Fellow
>
> Division of Chemistry and Chemical Engineering
>
> California Institute of Technology
>
> 1200 E. California Blvd
>
> Mail Code: 139-74
>
> Pasadena, CA 91125
>
> Tel: (213) 440-4804
>
> naseri at caltech.edu