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I trained a dpa2 model using deepmd-kit-3.0.0a0/examples/water/dpa2/input_torch.json , training data is deepmd-kit-3.0.0a0/examples/water/data, freeze and use frozen_model.pth to run DPMD using input files in deepmd-kit-3.0.0a0/examples/water/lmp. All above works are done with only necessary running step change to the example files.
I've noticed that this issue has been open for some time now without any resolution or feedback. I'm quite interested in this matter and was wondering if there have been any developments?
I've noticed that this issue has been open for some time now without any resolution or feedback. I'm quite interested in this matter and was wondering if there have been any developments?
As the DPA2 model requires more information than what the current API passes to communicate between MPI ranks, we plan to schedule a meeting to propose a new inference API.
Bug summary
I trained a dpa2 model using
deepmd-kit-3.0.0a0/examples/water/dpa2/input_torch.json
, training data isdeepmd-kit-3.0.0a0/examples/water/data
, freeze and usefrozen_model.pth
to run DPMD using input files indeepmd-kit-3.0.0a0/examples/water/lmp
. All above works are done with only necessary running step change to the example files.All the data and input files to reproduct are provided in
water_test_inputs.zip
The error of lammps (water_test_inputs/lmp/slurm-9441.out) is :
DeePMD-kit Version
DeePMD-kit v3.0.0a0
TensorFlow Version
torch Version: 2.1.2.post300
How did you download the software?
Offline packages
Input Files, Running Commands, Error Log, etc.
water_test_inputs.zip
Steps to Reproduce
Further Information, Files, and Links
No response
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