Dear all,
I am attempting to automate a reaxFF calculation that requires repeatedly running a python script and feeding the resulting list of atom IDs into another command.
I have built LAMMPS as a shared library according to the documentation and am using vietualenv for python.
Using the python interface I can run:
“from lammps import lammps; lmp = lammps()”
Without getting any errors.
When I try and run the example CHO reax calculation using “lmp.file(“in.CHO”)” I get this error:
“Unrecognised pair style reax/c is part of the USER-REAXC packages which is not included in the lammps binary”
I made sure the USER-REAXC package was installed before compiling as a shared library.
Is the something extra I need to do to get this to work?
Compiling lammps without “mode=shlib” and running in.CHO works without issue.
Many thanks for you help,
Marcus
Dear all,
I am attempting to automate a reaxFF calculation that requires repeatedly running a python script and feeding the resulting list of atom IDs into another command.
I have built LAMMPS as a shared library according to the documentation and am using vietualenv for python.
Using the python interface I can run:
“from lammps import lammps; lmp = lammps()”
Without getting any errors.
When I try and run the example CHO reax calculation using “lmp.file(“in.CHO”)” I get this error:
“Unrecognised pair style reax/c is part of the USER-REAXC packages which is not included in the lammps binary”
I made sure the USER-REAXC package was installed before compiling as a shared library.
Is the something extra I need to do to get this to work?
did you do “make install-python” to have the LAMMPS module and the newly compiled shared library copied to the right places. it could be that you still have an older shared library somewhere where python finds it that does not include the USER-REAXC package.
you can verify the configuration of the shared library with:
lmp.command(“info config”)
it should print the LAMMPS version you expect and the list of packages that is the same as the output from:
make pi
axel.