Using QUIP potentials in LAMMPS simulations

LAMMPS LAMMPS Beginners
1

Hi, everyone!

Let me start off by saying I’m fairly new to GAP. So, I realize the question is a bit basic.

With that said,
I am trying to do a melt-quench simulation for producing amorphous carbon. For the potential, I intend to use the GAP-17 potential produced by Deringer, et al. in this study. To do this, I wrote the force field of the input file as follows:

mass 		1 12.0107
pair_coeff	* * full_das/carbon.xml "IP GAP label=GAP_2016_10_18_60_23_11_22_108" 6

full_das is where I keep the carbon.xml file. And for the initialization arguments, I copy and pasted it from the .xml file itself.

The issue comes up when I run it, and the terminal prints the following error:

SYSTEM ABORT: IPModel_GAP_Initialise_str: must be compiled with HAVE_GAP

As additional information about my LAMMPS installation, I installed LAMMPS from conda following these instructions.

A little information about my system; I use a Red Hat Enterprise Linux Server release 7.4 distribution.

Would anyone kindly assist in helping me solve the problem? I don’t think there’s a documentation about this kind of error out there, as I’ve tried looking.

If you need more information about my system, or anything else for that matter, please let me know!

Thank you!

2

This is an error message from the QUIP library telling you that it has been compiled without support for GAP enabled.

When installing pre-compiled packaged software (like via conda), then you are limited by whatever choices the people doing the packaging make.

To enable GAP you either need to install LAMMPS by compiling from source yourself, or convince the conda packagers to change their package to include GAP. You can report and issue here: Issues · conda-forge/lammps-feedstock · GitHub

3

Thank you, Professor Kohlmeyer. That clears everything up. I hope you have a great weekend!