MOLECULE package

Dear LAMMPS users,

I want to run a LAMMPS simulation using HPC that include the Linux version of LAMMPS (14 Dec 2021), but I face the below error just after running the simulation:

ERROR: Unrecognized atom style ‘full’ is part of the MOLECULE package which is not enabled in this LAMMPS binary. (src/atom.cpp:741)
Last command: atom_style full

I found that using make yes-all and make yes-molecule can add MOLECULE package. The HPC admin executed the above two commands but this error still persists. I appreciate it if anyone helps me with this issue. Since I am not familiar with making changes in the installation of LAMMPS in HPC (Linux version), it would be helpful if you provide any solution step by step.


Detailed installation instructions to compile LAMMPS from source are provided in the LAMMPS manual. There is no principal difference between compiling LAMMPS on a local desktop or an HPC facility as far as LAMMPS is concerned.

If you are not familiar with compiling from source, we recommend that a) you star with installing few packages, e.g. only the “basic” set of packages. Installing “all” is almost always a mistake due to the many prerequisites and additional configuration and compilation steps. And b) we suggest that try the CMake build procedure as this can do all configuration and compilation in a single step and can auto-detect settings.

1 Like

Dear Axel,
We followed your helpful suggestion and fixed our problem.
Thank you very much.