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[lammps-users] fix bond/create problem
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[lammps-users] fix bond/create problem


From: Massimo Pica Ciamarra <picaciam@...24...>
Date: Fri, 27 Oct 2017 20:45:36 +0800

Dear all,

It seems to me that there is a problem with fix bond/create (lammps 11Aug17 and 31Mar17)

It looks like bonds are only created if atom type = 1 (or at least one of the potentially bonded atoms is of type 1). I suspect the same error occurs with create_bonds.

I am attaching a simple example script. Type 1 and type 2 atoms are identical.
If you set the value of use_type to 1, the script only uses atom type 1, and everything works fine.
If you set the value of use_type to 2, the script on;y uses atom type 2, but no bonds are created.

In addition, the script ends with the computation of the number of atoms, using a compute property/local and a compute reduce sum. I expected the result of c_Nbond to be an integer, while it is a fraction.

Am I missing something?

Many thanks as usual!

Massimo

Attachment: in.problem_bond
Description: Binary data