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compile libtorch failed when install lammps gpu,
error: use of deleted function 'torch::jit::Module::Module(torch::jit::Module&&)
Need help.
![mace](https://github.com/ACEsuit/mace/assets/1349…
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Hi,
I was trying to use pair_allegro to run a simulation on LAMMPS. I have trained a model with 256 water molecules (trained with forces and energy). After I compiled my LAMMPS, I got this error an…
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I've noticed that there are many scenarios where Lammps crashes (killing julia in the process) instead of throwing an error.
The easiest reproducable example I've found is:
```julia
lmp = LMP()…
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Electric field is important in simulating solid-liquid systems. It is necessary to apply an electric field in different regions at least. It would be better if a constant potential method (CPM) could…
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Hi,
I am trying to run my first simulation of bulk water using the potential derived from the mace mp0 model. I followed the guide and successfully generated the model for lammps with the provided…
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This is a meta-issue to serve as a list of the different integrations between metatensor atomistic models and simulation engines. Any longer discussion should be split into a separate issue and linked…
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Hi,
I received the following error when installing ML-CHGNET package. It seems a file named Python.h is missing. Do you have any suggestions on this issue? Thank you very much!
make[1]: Entering…
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**Describe the bug**
I tried to run LAMMPS MACE MD simulation with MACE-MP-0 pre-trained model (2024-01-07-mace-128-L2_epoch-199.model-lammps.pt, more precisely) from local GPU cluster environment, u…
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**Description**
I am trying to use Interchange to generate LAMMPS input files for some large polymer systems, which consist of many repeated-and-translated copies of oligomers, plasticizers, and so…
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As investigated with @DavideTisi, for his system, intrinsic time of PET (energies and forces) is 7.8e-5 seconds/atom on a V100 gpu on IZAR. Simultaneously, on the same node, the time in LAMMPS is abou…