Open stargolike opened 1 week ago
And I also found a problem that for the same system and model, ase can run, while lammps is not available.
If you want to fit a larger number of atoms on a GPU, you should try to decrease your cutoff. What is your cutoff size?
If you want to fit a larger number of atoms on a GPU, you should try to decrease your cutoff. What is your cutoff size?
dear ilyes,I am using the default cutoff. and it's my lammps inputfile
#------------------------------Basic settings--------------------------
units metal
atom_style atomic
atom_modify map yes
newton on
read_data 1920atom_7.5m
pair_style mace
pair_coeff * * MACE_model_run-123.model-lammps.pt H O Cl Zn
dump 1 all custom 100 toEquil.lammpstrj id type x y z vx vy vz
thermo 1
run 1000
i understand your meaning,i should change pair_style mace
and add the cutoff.
I meant during training, you should try to use a smaller cutoff.
I meant during training, you should try to use a smaller cutoff.
sorry,i can't understand. it's my config. and it's not some parameters about cutoff
name: MACE_model
config_type_weights: {"Default":1.0}
model: "MACE"
hidden_irreps: '64x0e + 64x1o'
r_max: 4.0
train_file: train.xyz
test_file: test.xyz
valid_file: val.xyz
batch_size: 10
energy_key: "energy"
forces_key: "forces"
ema: yes
ema_decay: 0.99
amsgrad: yes
restart_latest: yes
max_num_epochs: 100
device: cuda
loss: "huber"
Discussed in https://github.com/ACEsuit/mace/discussions/475