[Pw_forum] Broken pipe in espresso.ppy

[Jesper Rude Selknæs]

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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