[ase-users] ASE-QE run issue

[Ask Hjorth Larsen]

Dear Punit,

Am Sa., 19. Dez. 2020 um 17:56 Uhr schrieb Punit Kumar
<ip.punit.2016 at gmail.com>:
>
> Hello Ask
>
> Thanks for the help. It works fine now. But, I have one more question. Suppose I want to run more than one calculation  simultaneously and each calculation uses different number of processors (for eg.  job1 on 4 cores, job2 on 8 cores, job3 on 12 and so on) then what modification do I need to do in bashrc file or script file(i.e. my python file) so that all my calculations run simultaneously on the requested number of cores?

Use Espresso(command=<the command you want>, ...) to select the
command at runtime, overriding the environment variable.

Best regards
Ask

>
> Thank you
> With regards
> Punit
>
> On Sat, 19 Dec 2020 at 06:37, Ask Hjorth Larsen <asklarsen at gmail.com> wrote:
>>
>> 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: