acba25c383
Added kokkos dual-view datatypes used in computeLocalTemperature and pre_force (e.g., dpdThetaLocal) but still using the original host pointers for the pack/unpack operations. TODO: - The Kokkos neighbor list is not working. Need to request a Kokkos neighbor list in ::init(). Then, replace objects like list->ilist[] with k_list->d_ilist(). - Add another template parameter for HALFTHREAD and create (automatic) atomic view of dpdThetaLocal and sumWeights. - Add modify/sync comments and replace the host-only pointers in the pack/unpack methods.
141 lines
4.1 KiB
C++
141 lines
4.1 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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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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#ifdef FIX_CLASS
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FixStyle(rx/kk,FixRxKokkos<LMPDeviceType>)
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FixStyle(rx/kk/device,FixRxKokkos<LMPDeviceType>)
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FixStyle(rx/kk/host,FixRxKokkos<LMPHostType>)
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#else
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#ifndef LMP_FIX_RX_KOKKOS_H
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#define LMP_FIX_RX_KOKKOS_H
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#include "fix_rx.h"
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#include "pair_dpd_fdt_energy_kokkos.h"
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#include "kokkos_type.h"
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namespace LAMMPS_NS {
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template <bool _setToZero>
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struct TagFixRxKokkosSolver
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{
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enum { setToZero = (_setToZero == true) ? 1 : 0 };
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};
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template <typename DeviceType>
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class FixRxKokkos : public FixRX {
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public:
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FixRxKokkos(class LAMMPS *, int, char **);
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virtual ~FixRxKokkos();
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virtual void init();
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virtual void pre_force(int);
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//template <typename SolverTag>
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// KOKKOS_INLINE_FUNCTION
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//void operator()(SolverTag, const int&) const;
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struct CounterType
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{
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int nSteps, nIters, nFuncs, nFails;
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CounterType() : nSteps(0), nIters(0), nFuncs(0), nFails(0) {};
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KOKKOS_INLINE_FUNCTION
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CounterType& operator+=(const CounterType &rhs)
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{
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nSteps += rhs.nSteps;
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nIters += rhs.nIters;
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nFuncs += rhs.nFuncs;
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nFails += rhs.nFails;
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return *this;
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}
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KOKKOS_INLINE_FUNCTION
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volatile CounterType& operator+=(const volatile CounterType &rhs) volatile
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{
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nSteps += rhs.nSteps;
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nIters += rhs.nIters;
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nFuncs += rhs.nFuncs;
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nFails += rhs.nFails;
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return *this;
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}
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};
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protected:
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PairDPDfdtEnergyKokkos<DeviceType>* pairDPDEKK;
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double VDPD;
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void solve_reactions(void);
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int rhs(double, const double *, double *, void *) const;
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int rhs_dense (double, const double *, double *, void *) const;
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int rhs_sparse(double, const double *, double *, void *) const;
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//!< Classic Runge-Kutta 4th-order stepper.
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void rk4(const double t_stop, double *y, double *rwork, void *v_params) const;
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//!< Runge-Kutta-Fehlberg ODE Solver.
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void rkf45(const int neq, const double t_stop, double *y, double *rwork, void *v_params, CounterType& counter) const;
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//!< Runge-Kutta-Fehlberg ODE stepper function.
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void rkf45_step (const int neq, const double h, double y[], double y_out[],
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double rwk[], void *) const;
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//!< Initial step size estimation for the Runge-Kutta-Fehlberg ODE solver.
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int rkf45_h0 (const int neq, const double t, const double t_stop,
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const double hmin, const double hmax,
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double& h0, double y[], double rwk[], void *v_params) const;
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template <typename KokkosDeviceType>
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struct KineticsType
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{
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// Arrhenius rate coefficients.
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typename ArrayTypes<KokkosDeviceType>::t_float_1d Arr, nArr, Ea;
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// Dense versions.
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typename ArrayTypes<KokkosDeviceType>::t_float_2d stoich, stoichReactants, stoichProducts;
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// Sparse versions.
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typename ArrayTypes<KokkosDeviceType>::t_int_2d nuk, inu;
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typename ArrayTypes<KokkosDeviceType>::t_float_2d nu;
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typename ArrayTypes<KokkosDeviceType>::t_int_1d isIntegral;
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};
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//!< Kokkos versions of the kinetics data.
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KineticsType<LMPHostType> h_kineticsData;
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KineticsType<DeviceType> d_kineticsData;
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bool update_kinetics_data;
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void create_kinetics_data(void);
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// Need a dual-view and device-view for dpdThetaLocal and sumWeights since they're used in several callbacks.
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DAT::tdual_efloat_1d k_dpdThetaLocal, k_sumWeights;
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typename ArrayTypes<DeviceType>::t_efloat_1d d_dpdThetaLocal, d_sumWeights;
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template <int WT_FLAG, int LOCAL_TEMP_FLAG, bool NEWTON_PAIR>
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void computeLocalTemperature();
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};
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}
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#endif
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#endif
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/* ERROR/WARNING messages:
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*/
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