Dear users
Can I use reax/c multiple times in hybrid pair style with two different parameters files? like
pair_style hybrid reax/c reax/c
pair_coeff * * reax/c ffield.reax.BN1 B N
pair_coeff * * reax/c ffield.reax.BN2 H C N
Thank you.
Regards
Raj
Most pair styles can be used multiple times in a single pair hybrid command.
The syntax is different than what you listed - see the doc page.
However, I don’t believe reax/c allows it, b/c the code wasn’t written
to allow it.
It also does not likely make physical sense for the ReaxFF potetential.
Steve
Ok, thanks for the clarification, Steve.
Most pair styles can be used multiple times in a single pair hybrid
command.
The syntax is different than what you listed - see the doc page.
However, I don't believe reax/c allows it, b/c the code wasn't written
to allow it.
for certain, it cannot work with overlapping atom types.
axel.
Dear Axel
Thanks for your answer. But I didnt get what you say. I found in doc page
There are two exceptions to this option to list an individual pair style multiple times. The first is for pair styles implemented as Fortran libraries: pair_style meam and pair_style reax (pair_style reax/c is OK). This is because unlike a C++ class, they can not be instantiated multiple times, due to the manner in which they were coded in Fortran. The second is for GPU-enabled pair styles in the GPU package. This is b/c the GPU package also currently assumes that only one instance of a pair style is being used.
This page indicates that hybrid style is ok with multiple instances of reax/c. I am still confused.
thanks.
Dear Axel
Thanks for your answer. But I didnt get what you say. I found in doc page
There are two exceptions to this option to list an individual pair style
multiple times. The first is for pair styles implemented as Fortran
libraries: pair_style meam and pair_style reax (pair_style reax/c is OK).
This is because unlike a C++ class, they can not be instantiated multiple
times, due to the manner in which they were coded in Fortran. The second is
for GPU-enabled pair styles in the GPU package. This is b/c the GPU package
also currently assumes that only one instance of a pair style is being used.This page indicates that hybrid style is ok with multiple instances of
reax/c. I am still confused.
what i am referring to is a general restriction that applies to *all*
manybody pair styles.
even if you can use them multiple times, you *must* not have the same atom
type referenced in two different pair styles.
axel.
Dear Axel,
Thank you for the clarification. One should not always use same atom types in two different instances.
Thank you.