Exception: ERROR: Illegal pair_style mliap command (src/ML-IAP/pair_mliap.cpp:185)

[WEI-zixiong]

Hi All,

I hope this message finds you well! I am writing to report an issue.

When I tried to run the simple_test example, I had the following error:
"Traceback (most recent call last):
File "/gpfs/home4/zwei/bin/fitsnap-lammps/structure-generation-main/examples/simple_test/GSQS_protocol.py", line 265, in
sampler=GSQSSampler(em,g)
File "/gpfs/home4/zwei/bin/fitsnap-lammps/structure-generation-main/examples/simple_test/GSQS_protocol.py", line 231, in init
self.lmp.commands_string(before_loading_init)
File "/home/zwei/miniconda3/envs/fitsnap/lib/python3.10/site-packages/lammps/core.py", line 642, in commands_string
with ExceptionCheck(self):
File "/home/zwei/miniconda3/envs/fitsnap/lib/python3.10/site-packages/lammps/core.py", line 49, in exit
raise self.lmp._lammps_exception
Exception: ERROR: Illegal pair_style mliap command (src/ML-IAP/pair_mliap.cpp:185)".

I installed the FitSNAP and LAMMPS according to the documentation (https://fitsnap.github.io/Installation.html#lammps-installation). I also checked with "lmp -h | grep mliap" and it showed "meam/sw/spline mliap morse nb3b/harmonic pace
ke ke/atom mliap msd msd/chunk".

Many thanks for your attention!

Best regards,
ZWei

[jmgoff]

Thank you for reporting this. A couple things could cause this issue from compilation or runtime but my guess is that the following compilation flag needs to be added to the FitSNAP installation instructions if people want to use ACE mliap models (like GRS does):

-DMLIAP_ENABLE_ACE=yes \

I will try to reproduce the error and update docs accordingly. For now, you may try adding the above compilation flag to your cmake commands to see if that resolves it.