compute com/molecule error

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1

Dear Axel and others,

My apologies.
I was expecting that the number of atoms might cause the problem. Good to read that this is not the case.

I am attaching a stripped down example which also crashes using the newest lammp version from today.
Please note that the input file has not been tested after the compute command. I only wanted to reproduce the error.

Thanks very much,
Markus

data.tp (913 KB)

in.test (438 Bytes)

2

The code wasn't handing the case of a molecule ID = 0 consistently
for this command.

I just posted a patch.

Steve