at the number of atom types defined and then counting words from the right. your pair_coeff command indicates you have 3 atom types. however, you seem to have defined 4 atom types and thus AlSiFe.meam will be considered as an atom type and then "FeS" would be the second file name.
I was just this second about to hit send on the same observation...
We will be changing the logic of the pair_coeff command for meam/c (thanks to some new utility functions added recently), but you need to correct your create_box command or use a proper data file or adjust the element mapping so that the command works correctly.
That sounds like you intend to do that soon-ish? I've been monitoring the Tokenizer and PotentialFileReader changes, but won't get around to it for a while.
The centralized reader architecture would make something simple that I've wanted for a while: "in-memory" potential files for zero-IO calculations with the library interface.
Best,
Sebastian
We will be changing the logic of the pair_coeff command for meam/c (thanks to some new utility functions added
recently), but you need to correct your create_box command or use a proper data file or adjust the element mapping so
that the command works correctly.
That sounds like you intend to do that soon-ish? I’ve been monitoring the Tokenizer and PotentialFileReader changes, but
won’t get around to it for a while.
yes, the change is already on the way. there are some (new) utility functions that make it much easier now.
since the inclusion of {fmt}, i can also get rid of the (ugly) ERRFMT() macro at the same time.
https://github.com/lammps/lammps/pull/2156/commits/12b379df36be916ac68f26fb2c0acfdc21a2df15
The centralized reader architecture would make something simple that I’ve wanted for a while: “in-memory” potential
files for zero-IO calculations with the library interface.
we’ll be expanding its application throughout the code systematically. what to change next depends on our ability to also construct suitable test cases and/or custom tester programs in the unittest tree.
axel.