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Re: [lammps-users] reaxff error
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Re: [lammps-users] reaxff error


From: Ray Shan <rshan@...1795...>
Date: Thu, 7 Sep 2017 05:37:16 +0000

It means your “pair_coeff” had elements not found in the ReaxFF parameter file.  From the warnings, it seems your parameter file wasn’t readable.

 

Ray

 

From: Praveen Kumar <pravink068@...24...>
Date: Wednesday, September 6, 2017 at 10:30 PM
To: "lammps-users@lists.sourceforge.net" <lammps-users@lists.sourceforge.net>
Subject: [lammps-users] reaxff error

 

Hi,

I am trying to simulate water model according to "J. Phys. Chem. B 2017, 121, 6021−6032". But, I am not able to understand the error. First, it gives some warning as:

WARNING: trying to allocate 0 elements for array sbp. returning NULL.
WARNING: trying to allocate 0 elements for array tbp. returning NULL.
WARNING: trying to allocate 0 elements for array thbp. returning NULL.
WARNING: trying to allocate 0 elements for array hbp. returning NULL.
WARNING: trying to allocate 0 elements for array fbp. returning NULL.
WARNING: trying to allocate 0 elements for array tor_flag. returning NULL.
 

and then it says:


ERROR: Non-existent ReaxFF type (../pair_reaxc.cpp:330).

Why is it saying Non-existent ReaxFF type while parameter file is present at same directory with parameters from the same paper?


Please help me to sort out this problem.

 




 

Regards,

PRAVEEN KUMAR
Research scholar
INDIAN INSTITUTE OF SCIENCE
EDUCATION AND RESEARCH PUNE