Hello everyone!
I am testing a type of potential (modified lj/expand) using the pair_style table command. Through visual verification, plotting the graphs of force and energy as a function of distance, I did not notice differences between the different tests that I have carried out, all the curves overlap between the table files and the output through the write command.
The table file has the following form:
#Pair potential for atom types 1 2: i,r,energy,force
A_B
N 8000
1 2.0000 78.000000 1080.000000
2 2.0250 55.310074 756.507446
3 2.0500 39.313358 537.062012
4 2.0750 27.892754 385.736847
…
Now, generating a file by placing a large N (approximately 8000) more than 40% of warnings appear:
WARNING: 3868 of 8000 force values in table are inconsistent with -dE/dr. Should only be flagged at inflection points (…/pair_table.cpp:483)
Is this probably due to ondulations generated in the interpolation when it having so many points ?
On the other hand, placing N small (approximately 200) the warnings decrease notably, it only outputs:
WARNING: 1 of 200 force values in table are inconsistent with -dE/dr. Should only be flagged at inflection points (…/pair_table.cpp:483)
Finally if I generate a table file with only 100 points (between 100 and 150) there are no warnings.
So my query to the community is, have you worked with a table with so few points?
I am guided by the warnings of lammps and I place few points?
What would be another way to verify… analyze the generated trajectory and analyze the dynamics and structure of the system?
Thank you in advance.
Greetings,
Cristian