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QuantumATK => General Questions and Answers => Topic started by: richaiitk on October 20, 2021, 08:14

Title: Problem in calculation of total energy
Post by: richaiitk on October 20, 2021, 08:14
Hi ,
               I am getting problem in calculation of total energy of molecular system in which S, Cl, N, S, O is present. The error message is coming out the following.
Traceback (most recent call last):
  File "uc 3 _output.py", line 509, in <module>
  File ".\zipdir\NL\CommonConcepts\Configurations\AtomicConfiguration.py", line 1072, in update
  File ".\build\lib\site-packages\tremolox\TremoloBaseCalculator.py", line 216, in _update
  File ".\build\lib\site-packages\tremolox\TremoloBaseCalculator.py", line 715, in _configure_tremolo_model
tremolox.RuntimeError: Error in C:\cygwin\home\quantum\quantumnotes\qw-control\quantumsource\external-libs\src\tremolox\src\reaxff.c line 5549: ReaxFF data file C:\Program Files (x86)\QuantumWise\VNL-ATK-2015.1\lib\site-packages\tremolox\potentials\ReaxFF\ffield.reax.Ni_C_H does not support all needed bond pair parameters (number of needed atom type pairs 20 not equal to number of read ReaxFF type pairs 21). Please check the bonded section. If you know what you are doing, you may also set: strict_bondpairs='off'

I am not able to understand this message what it really means.
Could you provide me some tricks how to overcome this problem. I am attaching the input and output file here.

Looking forwards to your valuable reply.


Title: Re: Problem in calculation of total energy
Post by: Anders Blom on October 28, 2021, 03:51
Just because a forcefield parameterization supports certain elements, it doesn't necessarily mean it can handle any combination of them being close to each other. So this might not be a suitable forcefield for your system, although that's hard to say without all details. You can try to bypass this check by setting, as the error message suggests, the keyword strict_bondpairs='off' in the script. See https://docs.quantumatk.com/manual/Types/ReaxFFPotential/ReaxFFPotential.html