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[lammps-users] reaxff error
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[lammps-users] reaxff error


From: Praveen Kumar <pravink068@...24...>
Date: Thu, 7 Sep 2017 11:00:59 +0530

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