Comments (5)
Hi, you may change the script to
pair_coeff allegro * * MLFF.pth Pt Pd
pair_coeff lj/cut 1 2 1 1.1 2.8
from pair_allegro.
You are correct, you have to specify the pair_style as well, that was my mistake.
Correct code block looks like this for future reference. The atom range has to come first.
pair_style hybrid/overlay allegro lj/cut 2.5
pair_coeff * * allegro MLFF.pth O H
pair_coeff 1 2 lj/cut 1 1.1 2.8
from pair_allegro.
Glad this worked, thanks @shuhaom for responding.
Also for future reference there is support inside nequip
for adding pair potential terms:
- https://github.com/mir-group/nequip/blob/develop/configs/minimal_pair.yaml
- https://github.com/mir-group/nequip/blob/develop/nequip/nn/pair_potential.py
Which takes it into account when training in addition to inference. Please note that the LJ version is pretty untested compared to the ZBL pair potential.
from pair_allegro.
Will this provide the terms to include in LAMMPS or are they included in the model file? An example of how to actually train/run with LAMMPS using this would be very helpful. I am using the stress branch of pair_allegro currently.
from pair_allegro.
This will include them in the Allegro .pth
file and you will not need to use hybrid/overlay
. You will, of course, need to provide in the original Allegro YAML the LJ parameters. (For ZBL no parameters are required; if you are just looking to have a core repulsion term you can try that first; we used it successfully, for example, in https://arxiv.org/abs/2304.10061.)
minimal_pair.yaml
linked above is an example of using ZBL and the required model_builders
.
from pair_allegro.
Related Issues (20)
- [QUESTION] Error while using potential in lammps. HOT 3
- Error during final linking step for LAMMPS HOT 3
- Configuring LAMMPS with pair_allegro HOT 2
- Virial and Lammps interface HOT 14
- Running pair_allegro with Kokkos on multiple GPUs HOT 1
- Error with the new pair_allegro-stress branch HOT 14
- 🐛 [BUG] Compilation of pair_allegro fails with `is protected within this context` HOT 2
- Problems parallelizing across more than 1 GPU HOT 11
- More trouble in LAMMPS compilation due to "LAMMPS_NS" HOT 5
- Using pair_allegro without stress on the newest version of LAMMPS HOT 2
- Request for Raw Benchmark Data from Paper
- Some problems encountered when using multiple GPUs HOT 8
- Any plan of updates for newer LAMMPS? HOT 2
- Issue of running NEB with mpirun HOT 6
- Problem compiling lammps with kokkos HOT 1
- RuntimeError: CUDA error: device-side assert triggered HOT 2
- Simulated annealing calculation error using pair-allegro
- Calculating virial stress in lammps HOT 7
- allegro_pair style and empty partitions HOT 2
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from pair_allegro.