[ase-users] vibrations combine() freezes

[Jakob Blomqvist]

Hi (accidentally sent to old development mailing list)

I attached two python files where I try to run a job of first using the 
Vibrations class then directly followed by the Infrared class. The job 
hangs (freezes) if I try to use Vibrations.combine() and then try to 
follow-up with the Infrared calculations.
I ran it using mpirun -np 4 gpaw-python vib_breaks.py
It works if using vib_works.py (without combine())

If I run it using python3 vib_break.py it also works, which lends me to 
believe that there is somehow related to the mpi process. I have not 
tested the developement version of GPAW yet.

------
gpaw: 1.5.1
Arch:   x86_64
Pid:    9901
Python: 3.6.8
gpaw: /home/jakob/.local/lib/python3.6/site-packages/gpaw
_gpaw: /home/jakob/.local/bin/gpaw-python
ase: /home/jakob/.local/lib/python3.6/site-packages/ase (version 3.19.0b1)
numpy:  /usr/lib/python3/dist-packages/numpy (version 1.13.3)
scipy:  /usr/lib/python3/dist-packages/scipy (version 0.19.1)
units:  Angstrom and eV
cores:  4

Input parameters:
   h: 0.17
   symmetry: {point_group: False}
------

-- 
Jakob Blomquist
Assistant Professor Physics
Faculty of Technology and Society
Malmo University
+46(0)40 665 7751

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