Overriding constants in fix_qeq_reax.cpp

LAMMPS LAMMPS Mailing List Mirror
1

Dear Ray!

I accidentally discovered that:

In reaxc_defs.h:
#define DANGER_ZONE 0.90
#define LOOSE_ZONE 0.75

But in fix_qeq_reax.cpp:
#define DANGER_ZONE 0.95
#define LOOSE_ZONE 0.7

Is it right or not?

Regards,
Vitaly

2

Hi Vitaly,

Rigorously speaking they should be removed, and the above “EV_TO_KCAL_PER_MOL” should be changed to “force->qqr2e” to be consistent with LAMMPS. These changes may be sent in to be included in patches, but they are fine as they are now.

Thanks,
Ray

3

Hi Vitaly,

After examining the fix qeq/reax routine more carefully, re-defining DANGER_ZONE, LOOSE_ZONE and MIN_NBRS are actually necessary. This is because fix qeq/reax can be used independently from pair reax/c with other pair styles to perform charge equilibration. If USER-REAXC is not installed, fix qeq/reax will not know anything about these values. Nevertheless, the values should be kept the same.

Thanks,
Ray