[ase-users] ASE-QE run issue

[Ask Hjorth Larsen]

Am Fr., 18. Dez. 2020 um 21:40 Uhr schrieb Punit Kumar via ase-users
<ase-users at listserv.fysik.dtu.dk>:
>
> 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


You need the command to be "mpirun -np 4 <path to pw.x>".  As you can
see from the error message, it's only "mpirun -np 4" which means it's
not trying to run espresso.

Best regards
Ask

>
> 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: