87 lines
2.4 KiB
C++
87 lines
2.4 KiB
C++
/* -*- c++ -*- ----------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/, Sandia National Laboratories
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LAMMPS Development team: developers@lammps.org
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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/* ----------------------------------------------------------------------
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Contributing author: Matt Bettencourt (NVIDIA)
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------------------------------------------------------------------------- */
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#ifndef LMP_MLIAP_MODEL_PYTHON_KOKKOS_H
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#define LMP_MLIAP_MODEL_PYTHON_KOKKOS_H
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#include "mliap_model_python.h"
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#include "mliap_model_kokkos.h"
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#include "kokkos_type.h"
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namespace LAMMPS_NS {
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template <class DeviceType>
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class MLIAPModelPythonKokkos : public MLIAPModelPython, public MLIAPModelKokkos<DeviceType> {
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public:
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MLIAPModelPythonKokkos(LAMMPS *, char * = nullptr);
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~MLIAPModelPythonKokkos();
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void read_coeffs(char *fname);
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void compute_gradients(class MLIAPData *) override;
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void compute_gradgrads(class MLIAPData *) override;
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void compute_force_gradients(class MLIAPData *) override;
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void connect_param_counts();
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};
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} // namespace LAMMPS_NS
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#include "mliap_data_kokkos.h"
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namespace LAMMPS_NS {
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class MLIAPModelPythonKokkosDevice: public MLIAPModelPythonKokkos<LMPDeviceType> {
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};
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class MLIAPDataKokkosDevice {
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public:
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MLIAPDataKokkosDevice(MLIAPDataKokkos<LMPDeviceType> &base) :
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ndescriptors(base.ndescriptors),
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nlistatoms(base.nlistatoms),
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ielems(base.k_ielems.d_view.data()),
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descriptors(base.k_descriptors.d_view.data()),
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betas(base.k_betas.d_view.data()),
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eatoms(base.k_eatoms.d_view.data()),
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energy(&base.energy),
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#if defined(KOKKOS_ENABLE_CUDA)
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dev(1)
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#else
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dev(0)
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#endif
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{ }
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const int ndescriptors;
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const int nlistatoms;
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int *ielems;
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double *descriptors;
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double *betas;
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double *eatoms;
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double *energy;
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int dev;
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#ifdef LMP_KOKKOS_GPU
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MLIAPDataKokkosDevice(MLIAPDataKokkos<LMPHostType> &base) : ndescriptors(-1),nlistatoms(-1)
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{
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// It cannot get here, but needed for compilation
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}
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#endif
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};
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}
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#endif
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