Dear all:
I am trying to calculate the com of two molecules making up a complex.
However the command
compute 1 all com/molecule
fails with the error message ‘Segmentation fault’.
The number of atoms in the complex are 43,000.
Did I forget anything or are there any limitations for this command?
If there are any, how can I circumvent them?
Thank you very much for your input,
Markus
Dear all:
I am trying to calculate the com of two molecules making up a complex.
However the command
compute 1 all com/molecule
fails with the error message 'Segmentation fault'.
The number of atoms in the complex are 43,000.
Did I forget anything or are there any limitations for this command?
If there are any, how can I circumvent them?
how should we know. most commands in an input script
have to be seen in the context of the others and the system
data that you are using.
a segmentation fault can mean several things.
- you are running out of address space ("memory")
- you are doing something unusual or unexpected in your input
- you have found a bug in lammps
in any case, you need to provide the following information:
- what version of lammps do you use? if it is not the latest
version. please download/compile that one and see whether
the problem goes away. perhaps you found a bug that has
already been fixed.
- what platform are you running on? are you running in parallel
or serial?
- provide a minimal input (and data file) that will reproduce
this your problem. this makes it easy for experienced people
to confirm the problem and then suggest a solution.
people here are scientists, not psychics. we use facts and
logic to sort out a problem, not a crystal ball. 
cheers,
axel.