[ase-users] ASE-QE run issue

[Punit Kumar]

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?

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:
>
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