samueldyoung29ctr

Looks like you need to add the folders containing libcudart to `$LD_LIBRARY_PATH` before compiling. On NERSC Perlmutter for example, this is done by loading the `cudatoolkit/12.2` or similar module. `cudatoolkit/12.2`...

I'm experiencing this behavior with the latest `multicut` branch from pair_allegro on CPU LAMMPS 02 August 2023, update 3. I did a couple epochs of training on the aspirin dataset...

@Linux-cpp-lisp, thanks for the tip. I think I actually had a bad timestep and/or starting geometry. After fixing things, my simple Allegro model appears to evaluate for `pair_allegro` compiled both...

Hi @Linux-cpp-lisp, I'm running into this error again and am looking for some more guidance. This time, I tried a simpler system of water in a box. I trained an...

All of the starting geometries I launch from LAMMPS appear to show `-nan` pressure, even on the first step. I tried printing the virial tensor elements directly as they come...

Also, just to clarify, we should be training Allegro models on stresses in units of energy / length^3, right? E.g., for LAMMPS metal units, we should train Allegro on stresses...

Update: I got around to compiling LAMMPS with CUDA support, but am still seeing this issue when using Kokkos to utilize the GPUs (NVIDIA A100-SXM4-40GB GPUs, CUDA 12.4 drivers installed)....

Update: I also tried running calculations using the LAMMPS + Kokkos + pair_allegro installation available on NERSC Perlmutter (i.e., the `nersc/lammps_allegro:23.08` Shifter image, hash `3bd7ce2e78`, built on 03 Oct 2024)....