[ase-users] ASE-QE run issue

[Punit Kumar]

Thank you sir for the quick reply and help. Now, it works fine.

With regards
Punit

On Sat, 19 Dec 2020 at 22:41, Ask Hjorth Larsen <asklarsen at gmail.com> wrote:

> 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:
>
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