I am modelling Alumina using sw three body parameter and receiving error
ERROR: Unknown table style O of angle table file (src/src/MANYBODY/pair_sw_angle_table.cpp:301)
Last command: pair_coeff * * sw/angle/table Al2O3.sw Al O
Input File
Angular Energy OAlAl
Will be thankful if someone can help me resolve it, manual says its self explanatory
It’s strange, but my answer in a very, very similar post also applies (at least in part) here:
Here are files,
Al2O3 is data file, .sw is potential file, and both text files are tables for angular energy terms.
I hope this is a better method to present my problem.
tab_ang_pot_OAlAl.txt (55.8 KB)
tab_ang_pot_AlOO.txt (52.7 KB)
Al2O3.data (8.3 KB)
Al2O3.sw (989 Bytes)
input_BMH.lammps (1.1 KB)
Your Al2O3.sw file is not correct. You have table files only for the first two entries, but the remaining 6 entries have “0 0 0 0” instead. Hence the error message.
Thank You that fixes the problem,
However I am getting another
WARNING: 181 of 181 lines in table incomplete or could not be parsed (src/src/MANYBODY/pair_sw_angle_table.cpp:474)
ERROR: Angle table must range from 0 to 180 degrees (src/src/MANYBODY/pair_sw_angle_table.cpp:359)
Last command: pair_coeff * * sw/angle/table Al2O3.sw Al O
I am following the manual template for angular energy table. Here I have attached the files also.
Al2O3.data (8.3 KB)
Al2O3.sw (1.1 KB)
input_BMH.lammps (1.1 KB)
tab_ang_pot.txt (18.3 KB)
Also I only need AlOO and OAlAl three body parameters, therefore I added a keyword for the rest possible combinations but made values to be zero because of the previous error.
It was format problem, Needed a single space between all numbers, Solved Above problem
New Error Now : ERROR on proc 0: Illegal angle in angle style table (src/src/MANYBODY/pair_sw_angle_table.cpp:727)
Al2O3.data (8.3 KB)
Al2O3.sw (1.1 KB)
input_BMH.lammps (1.1 KB)
log.lammps (3.7 KB)
tab_ang_pot.txt (16.4 KB)
Terminal Saved Output.txt (2.5 KB)
Will be thankful if can help resolve it.
The error is raised because an illegal angle value (infinite or NaN) is passed to the lookup function when computing the forces.
So it is likely that either your configuration or your potential file is bad in some way.
Your geometry is bogus. Just sort the coordinate by x, y, or z and you’ll find that you have multiple atoms with nearly identical coordinates.
In fact, when I add the command “delete_atoms overlap 0.02 all all”, 104 atoms are deleted for being closer than 0.02 angstrom than another atom and only 56 remain. That is a very bad sign.
This is the good old GIGO principle at work.
Yeah Geometry was the problem. Thank you everyone for inputs. It’s running without error now.
Here are files for the paper mentioned in case for future use of anyone else.
input_Al2O3_Vasishtha.data (13.4 KB)
input_Al2O3.sw (1.1 KB)
input_BMH.lammps (1.2 KB)
tab_ang_pot.txt (16.4 KB)
Hey,
As stated above it worked for another data file. I change the data file according to my needs. and it is still giving me the same error of illegal angle.
I checked my geometry using the overlapping command and 0 atoms got deleted.
Is there anywhere else I should look into.
Additionally, can you help me to know where should I introduce my cutoff of the angular part.
Al2O3_2.data (2.1 KB)
input_Al2O3.sw (1.1 KB)
input_BMH1.lammps (1.6 KB)
tab_ang_pot.txt (16.4 KB)
log.lammps (4.0 KB)
ERROR: Angle_write command before an angle_style is defined (src/src/angle_write.cpp:49)
Last command: angle_write 1 500 table.txt Harmonic_1s
The error in the log file you provide is different from the previous one and therefore requires a different solution that is explicitly stated in the error message.
That is because the pair style does not handle 180 angles well and has no provisions when the argument passed to the acos() function is slightly larger than 1.0 or slightly smaller than -1.0.
This should be addressed in Collected small changes and fixes by akohlmey · Pull Request #4383 · lammps/lammps · GitHub which is also backported to the “maintenance” branch.
My bad I gave the wrong files,
Al2O3.data (8.3 KB)
input_Al2O3.sw (1.1 KB)
input_BMH.lammps (1.2 KB)
input_tab_ang_pot.txt (41.6 KB)
log.lammps (4.9 KB)