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!