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dihedral_charmm_kokkos.h
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rLAMMPS lammps
dihedral_charmm_kokkos.h
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/* -*- c++ -*- ----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#ifdef DIHEDRAL_CLASS
DihedralStyle(charmm/kk,DihedralCharmmKokkos<LMPDeviceType>)
DihedralStyle(charmm/kk/device,DihedralCharmmKokkos<LMPDeviceType>)
DihedralStyle(charmm/kk/host,DihedralCharmmKokkos<LMPHostType>)
#else
#ifndef LMP_DIHEDRAL_CHARMM_KOKKOS_H
#define LMP_DIHEDRAL_CHARMM_KOKKOS_H
#include "dihedral_charmm.h"
#include "kokkos_type.h"
namespace LAMMPS_NS {
struct s_EVM_FLOAT {
E_FLOAT evdwl;
E_FLOAT ecoul;
E_FLOAT emol;
F_FLOAT v[6];
F_FLOAT vp[6];
KOKKOS_INLINE_FUNCTION
s_EVM_FLOAT() {
evdwl = 0;
ecoul = 0;
emol = 0;
v[0] = 0; v[1] = 0; v[2] = 0;
v[3] = 0; v[4] = 0; v[5] = 0;
vp[0] = 0; vp[1] = 0; vp[2] = 0;
vp[3] = 0; vp[4] = 0; vp[5] = 0;
}
KOKKOS_INLINE_FUNCTION
void operator+=(const s_EVM_FLOAT &rhs) {
evdwl += rhs.evdwl;
ecoul += rhs.ecoul;
emol += rhs.emol;
v[0] += rhs.v[0];
v[1] += rhs.v[1];
v[2] += rhs.v[2];
v[3] += rhs.v[3];
v[4] += rhs.v[4];
v[5] += rhs.v[5];
vp[0] += rhs.vp[0];
vp[1] += rhs.vp[1];
vp[2] += rhs.vp[2];
vp[3] += rhs.vp[3];
vp[4] += rhs.vp[4];
vp[5] += rhs.vp[5];
}
KOKKOS_INLINE_FUNCTION
void operator+=(const volatile s_EVM_FLOAT &rhs) volatile {
evdwl += rhs.evdwl;
ecoul += rhs.ecoul;
emol += rhs.emol;
v[0] += rhs.v[0];
v[1] += rhs.v[1];
v[2] += rhs.v[2];
v[3] += rhs.v[3];
v[4] += rhs.v[4];
v[5] += rhs.v[5];
vp[0] += rhs.vp[0];
vp[1] += rhs.vp[1];
vp[2] += rhs.vp[2];
vp[3] += rhs.vp[3];
vp[4] += rhs.vp[4];
vp[5] += rhs.vp[5];
}
};
typedef struct s_EVM_FLOAT EVM_FLOAT;
template<int NEWTON_BOND, int EVFLAG>
struct TagDihedralCharmmCompute{};
template<class DeviceType>
class DihedralCharmmKokkos : public DihedralCharmm {
public:
typedef DeviceType device_type;
typedef EVM_FLOAT value_type;
typedef ArrayTypes<DeviceType> AT;
DihedralCharmmKokkos(class LAMMPS *);
virtual ~DihedralCharmmKokkos();
virtual void compute(int, int);
virtual void coeff(int, char **);
virtual void init_style();
template<int NEWTON_BOND, int EVFLAG>
KOKKOS_INLINE_FUNCTION
void operator()(TagDihedralCharmmCompute<NEWTON_BOND,EVFLAG>, const int&, EVM_FLOAT&) const;
template<int NEWTON_BOND, int EVFLAG>
KOKKOS_INLINE_FUNCTION
void operator()(TagDihedralCharmmCompute<NEWTON_BOND,EVFLAG>, const int&) const;
//template<int NEWTON_BOND>
KOKKOS_INLINE_FUNCTION
void ev_tally(EVM_FLOAT &evm, const int i1, const int i2, const int i3, const int i4,
F_FLOAT &edihedral, F_FLOAT *f1, F_FLOAT *f3, F_FLOAT *f4,
const F_FLOAT &vb1x, const F_FLOAT &vb1y, const F_FLOAT &vb1z,
const F_FLOAT &vb2x, const F_FLOAT &vb2y, const F_FLOAT &vb2z,
const F_FLOAT &vb3x, const F_FLOAT &vb3y, const F_FLOAT &vb3z) const;
KOKKOS_INLINE_FUNCTION
void ev_tally(EVM_FLOAT &evm, const int i, const int j,
const F_FLOAT &evdwl, const F_FLOAT &ecoul, const F_FLOAT &fpair, const F_FLOAT &delx,
const F_FLOAT &dely, const F_FLOAT &delz) const;
protected:
class NeighborKokkos *neighborKK;
typename AT::t_x_array_randomread x;
typename AT::t_int_1d_randomread atomtype;
typename AT::t_ffloat_1d_randomread q;
typename AT::t_f_array f;
typename AT::t_int_2d dihedrallist;
Kokkos::DualView<E_FLOAT*,Kokkos::LayoutRight,DeviceType> k_eatom;
Kokkos::DualView<F_FLOAT*[6],Kokkos::LayoutRight,DeviceType> k_vatom;
Kokkos::View<E_FLOAT*,Kokkos::LayoutRight,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic> > d_eatom;
Kokkos::View<F_FLOAT*[6],Kokkos::LayoutRight,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic> > d_vatom;
Kokkos::DualView<E_FLOAT*,Kokkos::LayoutRight,DeviceType> k_eatom_pair;
Kokkos::DualView<F_FLOAT*[6],Kokkos::LayoutRight,DeviceType> k_vatom_pair;
Kokkos::View<E_FLOAT*,Kokkos::LayoutRight,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic> > d_eatom_pair;
Kokkos::View<F_FLOAT*[6],Kokkos::LayoutRight,DeviceType,Kokkos::MemoryTraits<Kokkos::Atomic> > d_vatom_pair;
int nlocal,newton_bond;
int eflag,vflag;
double qqrd2e;
Kokkos::DualView<int,DeviceType> k_warning_flag;
typename Kokkos::DualView<int,DeviceType>::t_dev d_warning_flag;
typename Kokkos::DualView<int,DeviceType>::t_host h_warning_flag;
typename AT::t_ffloat_2d d_lj14_1;
typename AT::t_ffloat_2d d_lj14_2;
typename AT::t_ffloat_2d d_lj14_3;
typename AT::t_ffloat_2d d_lj14_4;
typename AT::t_ffloat_1d d_k;
typename AT::t_ffloat_1d d_multiplicity;
typename AT::t_ffloat_1d d_shift;
typename AT::t_ffloat_1d d_sin_shift;
typename AT::t_ffloat_1d d_cos_shift;
typename AT::t_ffloat_1d d_weight;
virtual void allocate();
};
}
#endif
#endif
/* ERROR/WARNING messages:
W: Dihedral problem
Conformation of the 4 listed dihedral atoms is extreme; you may want
to check your simulation geometry.
*/
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