ffield file used in pair_style reax to pair_style reax/c command

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1

Hello, everyone.

I am Lammps user who want to conduct a simulation for PtNi nanoparticle.

Currently, I am using version June-29th 2018.

I have downloaded ffield file from the paper Shin, Y. K., Gai, L., Raman, S. & Van Duin, A. C. T. J. Phys. Chem. A 120, 8044–8055 (2016).

and have well used this ffield file with pair_style reax command.

And recently, I have changed the system with large number of atoms, so I am checking reax/c version.

The problem seems to be very traditional one according to the archive of mailing list. it is not working with pair_style reax/c with an error message

“Inconsistent ffield file (reaxc_ffield.cpp)”

and the log file is terminiated at the stage of “Reading potential file ffield.PtNi with DATE: 2010-02-19”

But, the ffield file has well been worked in reax command, so I am asking whether there is any critical change for ffield file in reax/c.

I have checked other examples for reax/c with different ffield.reax file. There is no problem for running the command pair_style reax/c in the system.

I attached the file that I have used in pair_style reax.

Best regards,

Heeyuen

ffield.reax_not_working_in_reax_c (15.1 KB)

2

Hello, everyone.

I am Lammps user who want to conduct a simulation for PtNi nanoparticle.

Currently, I am using version June-29th 2018.

I have downloaded ffield file from the paper Shin, Y. K., Gai, L., Raman, S. & Van Duin, A. C. T. J. Phys. Chem. A 120, 8044–8055 (2016).

and have well used this ffield file with pair_style reax command.

And recently, I have changed the system with large number of atoms, so I am checking reax/c version.

The problem seems to be very traditional one according to the archive of mailing list. it is not working with pair_style reax/c with an error message

“Inconsistent ffield file (reaxc_ffield.cpp)”

and the log file is terminiated at the stage of “Reading potential file ffield.PtNi with DATE: 2010-02-19”

But, the ffield file has well been worked in reax command, so I am asking whether there is any critical change for ffield file in reax/c.

the issue is with an entry, that you are not using, but that is parsed correctly in fortran style formatted i/o, but not in c style formatted i/o, which is used in pair style reax/c.
if you change in the second line for the atom type X, the entry “5.00009999.9999” into “5.0000 999.9999”, LAMMPS should accept the force field file also with pair style reax/c.

axel.