ERROR: All pair coeffs are not set. pair_style hybrid lj/cut/coul/long 14 10.5 lj/charmm/coul/long 10.0 10.5 10.5

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1

Hi all,
I am trying to use:
pair_style hybrid lj/cut/coul/long 14 10.5 lj/charmm/coul/long 10.0 10.5 10.5
pair_modify mix arithmetic tail yes.
All pair_coeff were set in the system.in.settings (example):
pair_coeff 1 1 lj/cut/coul/long 0.0012279456609424087 2.373408142809749322E+00
pair_coeff 1 2 lj/cut/coul/long 0.000000000000000000E+00 0.000000000000000000E+00
pair_coeff 2 2 lj/cut/coul/long 0.000000000000000000E+00 0.000000000000000000E+00
pair_coeff 1 3 lj/cut/coul/long 0.0019785731002648116 2.890612938252534736E+00
…
pair_coeff 12 12 lj/charmm/coul/long 0.0044268 3.188
pair_coeff 13 13 lj/charmm/coul/long 0.00 0.4000
pair_coeff 12 13 lj/charmm/coul/long 0.00 1.7753

when I try to run it in LAMMPS it gives this error:
ERROR on proc 4: All pair coeffs are not set (…/pair_hybrid.cpp:716)
Last command: run {step} ERROR on proc 5: All pair coeffs are not set (../pair_hybrid.cpp:716) Last command: run {step}
ERROR on proc 6: All pair coeffs are not set (…/pair_hybrid.cpp:716)
Last command: run {step} ERROR on proc 7: All pair coeffs are not set (../pair_hybrid.cpp:716) Last command: run {step}
ERROR on proc 0: All pair coeffs are not set (…/pair_hybrid.cpp:716)
Last command: run {step} ERROR on proc 1: All pair coeffs are not set (../pair_hybrid.cpp:716) Last command: run {step}
ERROR on proc 2: All pair coeffs are not set (…/pair_hybrid.cpp:716)
Last command: run {step} ERROR on proc 3: All pair coeffs are not set (../pair_hybrid.cpp:716) Last command: run {step}

MPI_ABORT was invoked on rank 7 in communicator MPI_COMM_WORLD
with errorcode 1.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.

Any help would be great!
Regards

2

For starters you should edit your post, so that people can properly read it. This forum uses some markdown text, so anything that is supposed to be shown verbatim, needs to be enclosed in triple backquotes(```) on the line before and after.

Second, the issue is difficult to assess since you don’t provide the full list of pair_coeff commands.

Third, when reporting issues with inputs or compilation or installation, please always state which version of LAMMPS exactly you are using, how you installed it and what platform you are running on.

P.S.: I have recatogerized your topic. It has nothing to do with LAMMPS development, but is a typical beginner’s mistake. If you don’t want to wait for people here in the forum to give a specific answer, you can also search through the archived topics. There have been many such reports and lots of helpful answers to them.

3

Maybe we should pin a post on top of the Beginners forum with the rules, use of markdown, netiquette, etc.

4

I am planning to do that. I already posted a request for suggestions what should go into that. Getting started guide for posting LAMMPS questions to MatSci.org

But I am currently too busy getting the stable release completed before the LAMMPS workshop and also rushing to get my little LAMMPS GUI toy into a usable state, so people - specifically those working predominantly in graphical environments - may consider it as an option for the tutorial sessions at the workshop.

I am happy to share my current draft LAMMPS-forum-readme.txt (3.3 KB) in case you’d be willing to help edit and expand it and integrate the suggestions, where meaningful. Please also note that we have a dedicated webpage on the LAMMPS homepage with more detailed guidelines (originally conceived for the mailing list), Guidelines for posting questions to the LAMMPS forum. This likely needs some more editing and updating and synchronizing with the pinned “please read this first” post. The website would allow to keep the pinned post concise and have all more detailed explanations on the homepage. That one is easy to update as well: guidelines.txt (7.2 KB)

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