hbondchk failed

Dear All,

I am doing MD simulations for adsorption of molecules (containing C H O N atom) over Copper substrate using reax/c and lj/cut of LAMMPS. I am getting following error.



Possibly Ray can answer this.


I see you have increased (significantly) safezone and mincap. This is good practice and would have been my first recommendation. You might consider compiling the kokkos version. As stated in the docs:

“Optional keywords safezone and mincap are used for allocating reax/c arrays. Increasing these values can avoid memory problems, such as segmentation faults and bondchk failed errors, that could occur under certain conditions. These keywords aren’t used by the Kokkos version, which instead uses a more robust memory allocation scheme that checks if the sizes of the arrays have been exceeded and automatically allocates more memory.”


Thank you,
I will do that.
I am too much grateful to you.


This is a bad model – it is best that you find a ReaxFF description that was parameterized for Cu/C/H/O/N interactions.