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Re: [ESPResSo-users] Checkpoint load bug?


From: Kai Szuttor
Subject: Re: [ESPResSo-users] Checkpoint load bug?
Date: Mon, 17 Dec 2018 10:09:46 +0100

Hi Martin,

you found a bug in the checkpointing of the exclusion proprty of the particles.
I will open an issue on github and will soon open a PR fixing it.

Best,

Kai

Kai Szuttor
Institute for Computational Physics
Universit├Ąt Stuttgart
Allmandring 3
Room 1.084
70569 Stuttgart, Germany
Phone: +49 711 685-67707

On 14. Dec 2018, at 16:32, Martin Kaiser <address@hidden> wrote:

Hi everybody!

I wanted to start  using the checkpointing function in Espresso 4.0 and followed closely the documentation.
I can checkpoint everything without an error, registering quantities with 

checkpoint.register("system.non_bonded_inter")
checkpoint.register("system.bonded_inter")
checkpoint.register("system.thermostat")
checkpoint.register("system.part")

commands and saving everything in my integration loop with the checkpoint.save( ) command works fine.

But upon calling the checkpoint-file with checkpoint.load( ), I get the following error:

Traceback (most recent call last):
  File "newcubes.py", line 135, in <module>
    checkpoint.load()
  File "/home/lv70488/a1306705/espresso-4-0/build/src/python/espressomd/checkpointing.py", line 232, in load
    checkpoint_data = pickle.load(f)
  File "particle_data.pyx", line 1819, in espressomd.particle_data.ParticleList.__setstate__
  File "particle_data.pyx", line 1918, in espressomd.particle_data.ParticleList._place_new_particle
  File "particle_data.pyx", line 1593, in espressomd.particle_data.ParticleHandle.update
  File "particle_data.pyx", line 1149, in espressomd.particle_data.ParticleHandle.exclusions.__set__
ValueError: The truth value of an array with more than one element is ambiguous. Use a.any() or a.all()

Now as far as I know, this is an error-message produced by numpy if one wants to check  the truth value of an array.

Is this a bug in the code or did I not pass an argument correctly?

Thanks for the help!
Martin 

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