All pair coeffs are not set

Dear Gentlemen,

I am simulating the interaction of a pure calcite crystal. According to the literatures, there are basically two pair interactions involved in such system namely :carbonate-carbonate and calcium-carbonate. I followed the manual and included the pair_style and pair coefficients accordingly, but due to some reasons Lammps is still asking to set other pair_coeff by giving this message { ERROR: All pair coeffs are not set (../pair.cpp:226)}.
Additionally, You may notice from the force field below that I am using the improper_style distance and improper_style harmonic 1 13.647000 360.00000, when I remove harmonic (e.g. improper_style 1 13.647000 360.00000) I get an error says ERROR: Unknown improper style (../force.cpp:600). So I added that but in turn I get the other message error about the pair coeff. I am not sure if these error are linked or not.

The force field is showing below, so I am seeking your valuable feedback to resolve this issue please.

Mohamed S.J
PhD-Chemical & Bio. Engineering Dept.
Rice University
Houston, TX
USA

Dear Gentlemen,

I am simulating the interaction of a pure calcite crystal. According
to the literatures, there are basically two pair interactions involved
in such system namely :carbonate-carbonate and calcium-carbonate. I
followed the manual and included the pair_style and pair coefficients
accordingly, but due to some reasons Lammps is still asking to set
other pair_coeff by giving this message { ERROR: All pair coeffs are
not set (../pair.cpp:226)}.

the reason is very obvious: you have 3 types of atoms, but only 2 sets
of coefficients. that *cannot* be right, and LAMMPS thinks so as well.
hence the error.

Additionally, You may notice from the force field below that I am
using the improper_style distance and improper_style harmonic 1
13.647000 360.00000, when I remove harmonic (e.g. improper_style 1
13.647000 360.00000) I get an error says ERROR: Unknown improper
style (../force.cpp:600). So I added that but in turn I get the other
message error about the pair coeff. I am not sure if these error are
linked or not.

rather than doing random changes and then hoping for the mailing list
to sort this out for you, you should start approaching this more
systematically and learn how to debug your input scripts as well. when
LAMMPS prints an error, then there is something wrong in your input.
often the error message is a hint. and the line of the input where the
error happens is another. with that, and comparing to the manual
(don't forget to look a *all* related pages, i.e. that for a specific
style itself , for the XXX_style command and the corresponding
XXX_coeff command).

The force field is showing below, so I am seeking your valuable
feedback to resolve this issue please.

please note, that people responding voluntarily don't like to be taken
advantage of. your e-mail(s) create(s) the impression that you'd
rather have others correct your input for you, than making a serious
effort yourself. you may get lucky and get your problems solved this
way, but your chances are likely to drop soon, unless you demonstrate
that you are learning from the help of others and thus no longer need
to ask for help with such quite fundamental and straightforward to
figure out issues.

axel.

  1. You don’t need pair_style hybrid for just one pair_style buck/mdf. Chage pair_coeff accordingly.

  2. You can’t use improper_style harmonic with its coeff in the same line.

  3. You can’t use improper_style distance without appropriate improper_coeff. It is part of USER-MISC package which you need to include additionally.

  4. You have to use improper_style hybrid to combine two different styles together.

  5. You don’t have angle_coeff for sub_style harmonic.

There are probably more. You can’t just piece/glue/mix-and-match input commands together without really understanding them. Please start from simpler examples and work your way up.

Ray

Dear Mr. Axel Komlmeyer,

I highly appreciate your valuable feedback. I will sort it out and debug it and stick your comments.

Best Regards

Mohamed S.J
PhD-Chemical & Bio. Engineering Dept.
Rice University
Houston, TX
USA