[ase-users] ASE-QE run issue

[Punit Kumar]

Hello Albert,

Thanks for the reply. After reading your suggestion I found the cause of my
error. The cause of the error is due to the wrong setting of  the
environment variable ASE_ESPRESSO_COMMAND in my .bashrc file. Now, finally
I fix it and it runs smoothly on 1 process. But, when I'm trying to run it
on 4 cores I ended up with the following error

Traceback (most recent call last):
  File "nacl.py", line 38, in <module>
    opt = LBFGS(ucf)
  File
"/home/qalpha3/.local/lib/python3.6/site-packages/ase/optimize/lbfgs.py",
line 66, in __init__
    force_consistent=force_consistent)
  File
"/home/qalpha3/.local/lib/python3.6/site-packages/ase/optimize/optimize.py",
line 240, in __init__
    self.set_force_consistent()
  File
"/home/qalpha3/.local/lib/python3.6/site-packages/ase/optimize/optimize.py",
line 324, in set_force_consistent
    self.atoms.get_potential_energy(force_consistent=True)
  File
"/home/qalpha3/.local/lib/python3.6/site-packages/ase/constraints.py", line
2439, in get_potential_energy
    force_consistent=force_consistent)
  File "/home/qalpha3/.local/lib/python3.6/site-packages/ase/atoms.py",
line 731, in get_potential_energy
    self, force_consistent=force_consistent)
  File
"/home/qalpha3/.local/lib/python3.6/site-packages/ase/calculators/calculator.py",
line 682, in get_potential_energy
    energy = self.get_property('energy', atoms)
  File
"/home/qalpha3/.local/lib/python3.6/site-packages/ase/calculators/calculator.py",
line 738, in get_property
    self.calculate(atoms, [name], system_changes)
  File
"/home/qalpha3/.local/lib/python3.6/site-packages/ase/calculators/calculator.py",
line 939, in calculate
    raise CalculationFailed(msg)
ase.calculators.calculator.CalculationFailed: Calculator "espresso" failed
with command "mpirun -np 4" failed in
/home/qalpha3/Documents/ase-espresso/nacl/2 with error code 1

Can you help me one more time so that I can run my calculations parallely?
Any help or suggestion is highly appreciated.

 Once again thanks for the reply and your help.

With best regards
Punit

On Fri, 18 Dec 2020 at 23:35, Albert Bruix Fusté <abruix at ub.edu> wrote:

> Hi Punit,
>
> This is an error of the call to the pw.x binary. I would make sure that
> your binary is really in /usr/bin/pw.x and/or check if qe has produced any
> error messages of it's own when the command "/usr/bin/pw.x -in input.pwi >
> output.pwo" is executed.
>
> Best wishes,
> Albert
>
>
>
> Albert Bruix - Beatriu de Pinós Fellow
> Institut de Química Teòrica i Computacional (IQTC-UB)
> Departament de Química-Física. Universitat de Barcelona
>
>
> Missatge de Punit Kumar via ase-users <ase-users at listserv.fysik.dtu.dk>
> del dia dv., 18 de des. 2020 a les 18:16:
>
>> Dear ASE-users
>>
>> I'm trying to run an example calculation that uses pw.x binary of QE with
>> ASE as given on the website
>>
>> (https://wiki.fysik.dtu.dk/ase/ase/calculators/espresso.html)
>>
>> but unfortunately didn't succeed. Every time my calculation get
>> terminated with the following error
>>
>> Traceback (most recent call last):
>>   File "nacl.py", line 38, in <module>
>>     opt = LBFGS(ucf)
>>   File
>> "/home/qalpha3/.local/lib/python3.6/site-packages/ase/optimize/lbfgs.py",
>> line 66, in __init__
>>     force_consistent=force_consistent)
>>   File
>> "/home/qalpha3/.local/lib/python3.6/site-packages/ase/optimize/optimize.py",
>> line 240, in __init__
>>     self.set_force_consistent()
>>   File
>> "/home/qalpha3/.local/lib/python3.6/site-packages/ase/optimize/optimize.py",
>> line 324, in set_force_consistent
>>     self.atoms.get_potential_energy(force_consistent=True)
>>   File
>> "/home/qalpha3/.local/lib/python3.6/site-packages/ase/constraints.py", line
>> 2439, in get_potential_energy
>>     force_consistent=force_consistent)
>>   File "/home/qalpha3/.local/lib/python3.6/site-packages/ase/atoms.py",
>> line 731, in get_potential_energy
>>     self, force_consistent=force_consistent)
>>   File
>> "/home/qalpha3/.local/lib/python3.6/site-packages/ase/calculators/calculator.py",
>> line 682, in get_potential_energy
>>     energy = self.get_property('energy', atoms)
>>   File
>> "/home/qalpha3/.local/lib/python3.6/site-packages/ase/calculators/calculator.py",
>> line 738, in get_property
>>     self.calculate(atoms, [name], system_changes)
>>   File
>> "/home/qalpha3/.local/lib/python3.6/site-packages/ase/calculators/calculator.py",
>> line 939, in calculate
>>     raise CalculationFailed(msg)
>> ase.calculators.calculator.CalculationFailed: Calculator "espresso"
>> failed with command "/usr/bin/pw.x -in input.pwi > output.pwo" failed in
>> /home/qalpha3/Documents/ase-espresso/nacl with error code 1
>>
>> I've searched this error on ASE forum but didn't find any such issue
>> which matches with my problem. This is the first time I'm trying a QE
>> calculator with ASE for my calculation and that's why I struggled to solve
>> this error. Can someone help me in solving this issue?
>> Currently the installed versions of ASE and QE I'm using are 3.20.1 and
>> 6.0.0 respectively. Below I have attached my input file for your reference.
>> Any help or suggestion is highly appreciated.
>>
>> Thank you
>> with regards
>> Punit
>> _______________________________________________
>> ase-users mailing list
>> ase-users at listserv.fysik.dtu.dk
>> https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users
>>
>
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