/NeuralNetworkPotential

Neural Network Pair Potential

Primary LanguagePython

[Build status]

NeuralNetworkPotential

Neural Network Pair Potential

Caveats

  • Sometimes numpy uses multiple threads when the matricies become large enough (due to linking with OpenBLAS). Since the code is parallelized using MPI this may lead to lower performance. To limit the maximum number of threads set 
    export OMP_NUM_THREADS=2
    if one want to limit the number of threads to 2.