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atomistic-machine-learning / schnetpack

SchNetPack - Deep Neural Networks for Atomistic Systems
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MPI error in lammps #657

Closed SyntaxSmith closed 2 months ago

SyntaxSmith commented 3 months ago

I am trying to run a MD with a big reaction system use lammps. I catch two errors: When I use mpirun --mca btl tcp,self -np 4 lmp -k on g 4 -sf kk -in Au.in,will have this error slurm-457981.txt When I use mpirun --mca btl tcp,self -np 1 lmp -in Au.in -sf omp -pk omp 32,will have slurm-457974.txt only when I export OMP_NUM_THREADS=1 the MD can run successfully. I don't know if schnetpack's lammps interface's limit or my compilation’s config's error

stefaanhessmann commented 3 months ago

Hi @wzy461143268 I am not sure if this is related to schnetpack. It seems that in slurm-457974.txt, the model was successfully used to predict energies and forces. So maybe this is related to your system? Have you tried to run the code with another potential?

SyntaxSmith commented 3 months ago

Hi @wzy461143268 I am not sure if this is related to schnetpack. It seems that in slurm-457974.txt, the model was successfully used to predict energies and forces. So maybe this is related to your system? Have you tried to run the code with another potential?

I'll try it