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Issue on integrating lammps with MACE potential #507
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Do you install torch in your machine? i met this error, and i install suitable version torch then the error is disappeared. |
Adding to @stargolike's comment, have you followed this part of the instructions (using the appropriate libtorch version)?
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Hi! I fixed this issue with correct installation of libtorch. However now when I try to run a simulation I get the error :
It possibly comes from a compute of stress/atom. I am attaching the LAMMPS script and .pt files as well. This script has previously been tested with other potentials and it at-least runs. Any help is appreciated! |
We don't currently offer a way to extract the local stress. Is that essential for your application? |
It would be nice to put that on our todo list |
If correctly formulated (namely the strain gradient of a well-defined local energy) it'd enable thermal conductivity, which could be useful
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@aishwaryo You can slove the vflg_atom issue using by my repository and this code to pair with lammps. @wcwitt I want to pull this code but I don't know which branch is correct one. Can you make a new one? |
@pobo95 i have tried using your repo and code to pair with lammps. However, while training I am getting the following over all the epochs.
This does not happen while using the original MACE repo. Could you suggest a way through? I have also attached the log and the xyz file so that you can check. |
Maybe you didn't use test sets, don't you? Can you share the result with my data mace_run_train --name="mace" --train_file="train.xyz" --valid_fraction=0.05 --test_file="validate.xyz" --E0s={14:-0.08755009} --model="MACE" --num_interactions=2 --hidden_irreps='64x0e + 64x1o' --max_L=1 --correlation=2 --r_max=5.0 --forces_weight=1000 --energy_weight=10 --batch_size=5 --valid_batch_size=2 --max_num_epochs=5000 --compute_stress=”true” --start_swa=450 --scheduler_patience=5 --patience=15 --eval_interval=3 --ema --swa --swa_forces_weight=10 --default_dtype="float64" --device=cuda --seed=123 --restart_latest --save_cpu --error_table=PerAtomRMSEstressvirials |
When I test with your data sets withi this line mace_run_train --name="mace" --train_file="combined.xyz" --valid_fraction=0.05 --E0s=average --model="MACE" --num_interactions=2 --hidden_irreps='64x0e + 64x1o' --max_L=1 --correlation=2 --r_max=5.0 --forces_weight=1000 --energy_weight=10 --batch_size=5 --valid_batch_size=2 --max_num_epochs=5000 --compute_stress=”true” --start_swa=450 --scheduler_patience=5 --patience=15 --eval_interval=3 --ema --swa --swa_forces_weight=10 --default_dtype="float64" --device=cuda --seed=123 --restart_latest --save_cpu --error_table=PerAtomRMSEstressvirials It seems fine. When I chckded your log file, looks like you didn't take max_L. It can be the resaon too. |
Dear developers, I was attempting to install the CPU implementation of lammps+MACE from https://mace-docs.readthedocs.io/en/latest/guide/lammps.html. This clones and proceeds with the "mace" branch of the repo.
On the step with cmake I am getting the following error :
Could you please assist in resolving this?
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