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This commit is contained in:
Stan Moore
2022-07-01 11:24:50 -06:00
parent ae7215037d
commit 23ee2a97fa
5 changed files with 16 additions and 16 deletions
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2
src/KOKKOS/meam_dens_init_kokkos.h
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@ -14,7 +14,7 @@ void MEAMKokkos<DeviceType>::operator()(TagMEAMDensInit<NEIGHFLAG>, const int &i
ii = d_ilist_half[i];
offsetval = d_offset[i];
// compute screening function and derivatives
this->template getscreen<NEIGHFLAG>(ii, offsetval, x, d_numneigh_half,
this->template getscreen<NEIGHFLAG>(ii, offsetval, x, d_numneigh_half,
d_numneigh_full, ntype, type, d_map);
// calculate intermediate density terms to be communicated

6
src/KOKKOS/meam_funcs_kokkos.h
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@ -29,9 +29,9 @@ using namespace MathSpecialKokkos;
// 4 => G = sqrt(1+gamma)
// -5 => G = +-sqrt(abs(1+gamma))
//
template<class DeviceType>
template<class DeviceType>
KOKKOS_INLINE_FUNCTION
double MEAMKokkos<DeviceType>::G_gam(const double gamma, const int ibar, int &errorflag) const
double MEAMKokkos<DeviceType>::G_gam(const double gamma, const int ibar, int &errorflag) const
{
double gsmooth_switchpoint;
@ -74,7 +74,7 @@ double MEAMKokkos<DeviceType>::G_gam(const double gamma, const int ibar, int &er
//
template<class DeviceType>
KOKKOS_INLINE_FUNCTION
double MEAMKokkos<DeviceType>::dG_gam(const double gamma, const int ibar, double& dG) const
double MEAMKokkos<DeviceType>::dG_gam(const double gamma, const int ibar, double& dG) const
{
double gsmooth_switchpoint;
double G;

8
src/KOKKOS/meam_kokkos.h
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@ -33,7 +33,7 @@ class MEAMKokkos : public MEAM
template<int NEIGHFLAG>
KOKKOS_INLINE_FUNCTION
void operator()(TagMEAMDensInit<NEIGHFLAG>, const int&) const;
KOKKOS_INLINE_FUNCTION
void operator()(TagMEAMZero, const int&) const;
@ -73,8 +73,8 @@ class MEAMKokkos : public MEAM
int, int);
void meam_dens_final(int, int, int, int, typename ArrayTypes<DeviceType>::t_efloat_1d,
int, typename AT::t_int_1d, typename AT::t_int_1d, typename AT::t_int_2d, int&, EV_FLOAT&);
void meam_force(int, int, int, int, int, typename ArrayTypes<DeviceType>::t_efloat_1d,
int, typename AT::t_int_1d, typename AT::t_int_1d, typename AT::t_x_array, typename AT::t_int_1d,
void meam_force(int, int, int, int, int, typename ArrayTypes<DeviceType>::t_efloat_1d,
int, typename AT::t_int_1d, typename AT::t_int_1d, typename AT::t_x_array, typename AT::t_int_1d,
typename AT::t_int_1d, typename AT::t_f_array, typename ArrayTypes<DeviceType>::t_virial_array,
typename AT::t_int_1d, typename AT::t_int_1d, typename AT::t_neighbors_2d, typename AT::t_neighbors_2d,
int, int, EV_FLOAT&);
@ -100,7 +100,7 @@ class MEAMKokkos : public MEAM
KOKKOS_INLINE_FUNCTION
double zbl(const double, const int, const int) const;
KOKKOS_INLINE_FUNCTION
double embedding(const double, const double, const double, double&) const;
double embedding(const double, const double, const double, double&) const;
KOKKOS_INLINE_FUNCTION
double erose(const double, const double, const double, const double, const double, const double, const int) const;
KOKKOS_INLINE_FUNCTION

8
src/KOKKOS/pair_meam_kokkos.cpp
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@ -135,7 +135,7 @@ void PairMEAMKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
// loop over my atoms followed by communication
int errorflag = 0;
d_offset = typename AT::t_int_1d("pair:offset",inum_half+1);
{
// local variables for lambda capture
@ -352,7 +352,7 @@ void PairMEAMKokkos<DeviceType>::operator()(TagPairMEAMPackForwardComm, const in
v_buf[m++] = meam_inst_kk->d_tsq_ave(j,0);
v_buf[m++] = meam_inst_kk->d_tsq_ave(j,1);
v_buf[m++] = meam_inst_kk->d_tsq_ave(j,2);
}
}
/* ---------------------------------------------------------------------- */
@ -402,7 +402,7 @@ void PairMEAMKokkos<DeviceType>::operator()(TagPairMEAMUnpackForwardComm, const
meam_inst_kk->d_tsq_ave(i+first,2) = v_buf[m++];
}
/* ---------------------------------------------------------------------- */
/* ---------------------------------------------------------------------- */
template<class DeviceType>
int PairMEAMKokkos<DeviceType>::pack_forward_comm(int n, int *list, double *buf,
@ -738,7 +738,7 @@ template<class DeviceType>
KOKKOS_INLINE_FUNCTION
void PairMEAMKokkos<DeviceType>::operator()(TagPairMEAMOffsets, const int ii, int &n) const {
const int i = d_ilist_half[ii];
n += d_numneigh_half[i];
n += d_numneigh_half[i];
}
/* ---------------------------------------------------------------------- */

8
src/KOKKOS/pair_meam_kokkos.h
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@ -92,15 +92,15 @@ class PairMEAMKokkos : public PairMEAM, public KokkosBase {
typename AT::t_x_array x;
typename AT::t_f_array f;
typename AT::t_int_1d type;
DAT::tdual_efloat_1d k_eatom;
DAT::tdual_virial_array k_vatom;
typename AT::t_efloat_1d d_eatom;
typename AT::t_virial_array d_vatom;
typename AT::t_int_1d d_offset;
DAT::tdual_int_1d k_map;
DAT::tdual_int_1d k_map;
typename AT::t_int_1d d_map;
typename AT::t_int_2d d_scale;
typename AT::t_int_1d d_ilist_half;
@ -111,7 +111,7 @@ class PairMEAMKokkos : public PairMEAM, public KokkosBase {
typename AT::t_int_2d d_sendlist;
typename AT::t_xfloat_1d_um v_buf;
int iswap,first;
int iswap,first;
int neighflag,nlocal,nall,eflag,vflag;
friend void pair_virial_fdotr_compute<PairMEAMKokkos>(PairMEAMKokkos*);