[lammps-users] how to add a new compute

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1

Hi all,

I wanted to add a new compute, namely compute temp/molecule, into the source code. I have generated two files: compute_temp_molecule.cpp and compute_temp_molecule.h. My question is which other files i need to modify such that the new compute can be realized?

Thanks for your help,

Ajing

2

Hi all,

I wanted to add a new compute, namely compute temp/molecule, into the source
code. I have generated two files: compute_temp_molecule.cpp and
compute_temp_molecule.h. My question is which other files i need to modify
such that the new compute can be realized?

none. if the header part has the correct ComputeStyle macro
and the #ifndef/#define has been properly named, it
should be automatically compiled and linked.

cheers,
    axel.

3

Axel,

You’re right. The new compute style can be automatically added on in “style_compute.h” . Smart lammps.

Thanks for help,

Ajing