[Pw_forum] Broken pipe in espresso.ppy

[Paolo Giannozzi]

Support for ASE is under development and sort of working already,
but it is not yet in the "official" QE release. Where did you get
your QE-for-ASE version? You may have better luck if you contact
directly the developer(s) of the latter.

P.

On Mon, 2013-04-15 at 11:44 +0200, Jesper Rude Selknæs wrote:
> Hi list
> 
> 
> I am currently in the process of installing QE on a medium size
> cluster, as a replacement for DACAPO. Everything seems to be working
> fine while compiling the source code, but when i try a really simple
> example like the test.py below, I get a IO Error "Broken pipe" from
> espreeso.py:
> 
> 
> Example:
> 
> test.py 
> 
> #!/usr/bin/env python
> 
> from ase import optimize
> from ase import Atoms
> from espresso import espresso
> 
> a=Atoms('H2',[[0,0,0],[0.9,0,0]],cell=(3,3,3))
> calc = espresso(pw=400,dw=4000,kpts=(1,1,1),nbands=-5,xc='BEEF')
> a.set_calculator(calc)
> 
> qn = optimize.QuasiNewton(a,trajectory='relax.traj')
> qn.run(fmax=0.1)
> 
> 
> 
> 
> Error message:
>   self.cinp, self.cout = os.popen2('cd '+self.scratch+' ; '+'pw.x -in
> pw.inp')
> At line 380 of file move_ions.f90 (unit = 5, file = 'fort.5')
> Fortran runtime error: End of file
> BFGSLineSearch:   0  10:53:16      -35.468850       0.2491
> Traceback (most recent call last):
>   File "test.py", line 14, in <module>
>     qn.run(fmax=0.1)
>   File "/usr/lib/python2.6/site-packages/ase/optimize/optimize.py",
> line 119, in run
>     self.step(f)
>   File
> "/usr/lib/python2.6/site-packages/ase/optimize/bfgslinesearch.py",
> line 104, in step
>     c2=self.c2, stpmax=self.stpmax)
>   File "/usr/lib/python2.6/site-packages/ase/utils/linesearch.py",
> line 57, in _line_search
>     fval = func(xk + stp * pk, *args)
>   File
> "/usr/lib/python2.6/site-packages/ase/optimize/bfgslinesearch.py",
> line 153, in func
>     return
> calc.get_potential_energy(self.atoms,force_consistent=True) /
> self.alpha
>   File "/usr/lib/python2.6/site-packages/ase/calculators/general.py",
> line 23, in get_potential_energy
>     self.update(atoms)
>   File "/opt/espresso/espresso.py", line 756, in update
>     self.read(atoms)
>   File "/opt/espresso/espresso.py", line 783, in read
>     self.cinp.flush()
> IOError: [Errno 32] Broken pipe
> 
> 
> 
> 
> I've been checking permissions and paths on the scratch dirs and to
> the pseudopotentials and so on, but i haven't found the answer yet.
> Can anybody point me in the right direction?
> 
> 
> Thanks in advance
> 
> 
> Jesper R. Selknæs - Computer scientist at MESHTechnologies
> 
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-- 
 Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
 Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
 Phone +39-0432-558216, fax +39-0432-558222