On Dec 4, 2021, at 4:53 AM, Thibaut <thibaut...@gmail.com> wrote:Dear MDA users,
I am trying to parallelize my analysis over a LAMMPS trajectory. I am following the approach described here : https://userguide.mdanalysis.org/2.0.0-dev0/examples/analysis/custom_parallel_analysis.html, slicing trajectory in blocks.
Unfortunately, I have following errors, depending on how the universe was created, and seem to be related to the LAMMPS data reader :
ValueError: invalid literal for int() with base 10: '4280 7 1 C 15.499 13.5828 9.82833 -1 1 0 -51.49 80.5718 9.82833 -0.00251524 -0.00675299 -0.0014561\n'
ValueError: invalid literal for int() with base 10: '19708 828 4 H 18.6967 10.5701 12.2405 -1 1 0 -48.1262 77.393 12.2405 -0.00276927 0.0334039 -0.00127416\n'
ValueError: No coordinates following convention unscaled found in timestep
ValueError: No coordinates following convention unwrapped found in timestep
Here is the (very simple) code : https://codeshare.io/vwXpvl
How could I solve this ?
Thank you in advance.
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