forked from lijiext/lammps
silence more compiler warnings about unused parameters and variables
This commit is contained in:
parent
abc3e17619
commit
4227c5e9e1
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@ -435,7 +435,7 @@ void ComputeOrientOrderAtomKokkos<DeviceType>::select3(int k, int n, int ii) con
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template<class DeviceType>
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KOKKOS_INLINE_FUNCTION
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void ComputeOrientOrderAtomKokkos<DeviceType>::calc_boop1(int ncount, int ii, int ineigh) const
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void ComputeOrientOrderAtomKokkos<DeviceType>::calc_boop1(int /*ncount*/, int ii, int ineigh) const
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{
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const int i = d_ilist[ii + chunk_offset];
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@ -321,7 +321,6 @@ void NeighborKokkos::build_kokkos(int topoflag)
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template<class DeviceType>
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KOKKOS_INLINE_FUNCTION
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void NeighborKokkos::operator()(TagNeighborXhold<DeviceType>, const int &i) const {
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typedef DeviceType device_type;
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xhold.view<DeviceType>()(i,0) = x.view<DeviceType>()(i,0);
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xhold.view<DeviceType>()(i,1) = x.view<DeviceType>()(i,1);
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xhold.view<DeviceType>()(i,2) = x.view<DeviceType>()(i,2);
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@ -184,7 +184,8 @@ template<class DeviceType>
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template<bool STACKPARAMS, class Specialisation>
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KOKKOS_INLINE_FUNCTION
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F_FLOAT PairBuckCoulLongKokkos<DeviceType>::
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compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const {
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compute_fpair(const F_FLOAT& rsq, const int& /*i*/, const int& /*j*/,
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const int& itype, const int& jtype) const {
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const F_FLOAT r2inv = 1.0/rsq;
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const F_FLOAT r6inv = r2inv*r2inv*r2inv;
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const F_FLOAT r = sqrt(rsq);
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@ -204,7 +205,8 @@ template<class DeviceType>
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template<bool STACKPARAMS, class Specialisation>
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KOKKOS_INLINE_FUNCTION
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F_FLOAT PairBuckCoulLongKokkos<DeviceType>::
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compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const {
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compute_evdwl(const F_FLOAT& rsq, const int& /*i*/, const int& /*j*/,
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const int& itype, const int& jtype) const {
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const F_FLOAT r2inv = 1.0/rsq;
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const F_FLOAT r6inv = r2inv*r2inv*r2inv;
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const F_FLOAT r = sqrt(rsq);
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@ -223,8 +225,9 @@ template<class DeviceType>
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template<bool STACKPARAMS, class Specialisation>
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KOKKOS_INLINE_FUNCTION
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F_FLOAT PairBuckCoulLongKokkos<DeviceType>::
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compute_fcoul(const F_FLOAT& rsq, const int& i, const int&j,
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const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
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compute_fcoul(const F_FLOAT& rsq, const int& /*i*/, const int&j,
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const int& /*itype*/, const int& /*jtype*/,
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const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
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if(Specialisation::DoTable && rsq > tabinnersq) {
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union_int_float_t rsq_lookup;
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rsq_lookup.f = rsq;
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@ -261,8 +264,9 @@ template<class DeviceType>
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template<bool STACKPARAMS, class Specialisation>
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KOKKOS_INLINE_FUNCTION
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F_FLOAT PairBuckCoulLongKokkos<DeviceType>::
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compute_ecoul(const F_FLOAT& rsq, const int& i, const int&j,
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const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
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compute_ecoul(const F_FLOAT& rsq, const int& /*i*/, const int&j,
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const int& /*itype*/, const int& /*jtype*/,
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const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
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if(Specialisation::DoTable && rsq > tabinnersq) {
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union_int_float_t rsq_lookup;
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rsq_lookup.f = rsq;
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@ -144,7 +144,7 @@ template<class DeviceType>
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template<bool STACKPARAMS, class Specialisation>
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KOKKOS_INLINE_FUNCTION
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F_FLOAT PairCoulCutKokkos<DeviceType>::
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compute_fcoul(const F_FLOAT& rsq, const int& i, const int&j, const int& itype,
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compute_fcoul(const F_FLOAT& rsq, const int& /*i*/, const int&j, const int& itype,
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const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
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const F_FLOAT r2inv = 1.0/rsq;
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const F_FLOAT rinv = sqrt(r2inv);
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@ -160,7 +160,7 @@ template<class DeviceType>
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template<bool STACKPARAMS, class Specialisation>
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KOKKOS_INLINE_FUNCTION
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F_FLOAT PairCoulCutKokkos<DeviceType>::
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compute_ecoul(const F_FLOAT& rsq, const int& i, const int&j, const int& itype,
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compute_ecoul(const F_FLOAT& rsq, const int& /*i*/, const int&j, const int& itype,
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const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
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const F_FLOAT r2inv = 1.0/rsq;
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const F_FLOAT rinv = sqrt(r2inv);
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@ -187,8 +187,9 @@ template<class DeviceType>
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template<bool STACKPARAMS, class Specialisation>
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KOKKOS_INLINE_FUNCTION
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F_FLOAT PairCoulLongKokkos<DeviceType>::
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compute_fcoul(const F_FLOAT& rsq, const int& i, const int&j,
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const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
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compute_fcoul(const F_FLOAT& rsq, const int& /*i*/, const int&j,
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const int& /*itype*/, const int& /*jtype*/,
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const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
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if(Specialisation::DoTable && rsq > tabinnersq) {
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union_int_float_t rsq_lookup;
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rsq_lookup.f = rsq;
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@ -225,8 +226,9 @@ template<class DeviceType>
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template<bool STACKPARAMS, class Specialisation>
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KOKKOS_INLINE_FUNCTION
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F_FLOAT PairCoulLongKokkos<DeviceType>::
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compute_ecoul(const F_FLOAT& rsq, const int& i, const int&j,
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const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
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compute_ecoul(const F_FLOAT& rsq, const int& /*i*/, const int&j,
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const int& /*itype*/, const int& /*jtype*/,
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const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
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if(Specialisation::DoTable && rsq > tabinnersq) {
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union_int_float_t rsq_lookup;
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rsq_lookup.f = rsq;
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@ -427,8 +427,9 @@ void PairEAMAlloyKokkos<DeviceType>::interpolate(int n, double delta, double *f,
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/* ---------------------------------------------------------------------- */
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template<class DeviceType>
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int PairEAMAlloyKokkos<DeviceType>::pack_forward_comm_kokkos(int n, DAT::tdual_int_2d k_sendlist, int iswap_in, DAT::tdual_xfloat_1d &buf,
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int pbc_flag, int *pbc)
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int PairEAMAlloyKokkos<DeviceType>::pack_forward_comm_kokkos(int n, DAT::tdual_int_2d k_sendlist,
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int iswap_in, DAT::tdual_xfloat_1d &buf,
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int /*pbc_flag*/, int * /*pbc*/)
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{
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d_sendlist = k_sendlist.view<DeviceType>();
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iswap = iswap_in;
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@ -464,7 +465,7 @@ void PairEAMAlloyKokkos<DeviceType>::operator()(TagPairEAMAlloyUnpackForwardComm
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template<class DeviceType>
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int PairEAMAlloyKokkos<DeviceType>::pack_forward_comm(int n, int *list, double *buf,
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int pbc_flag, int *pbc)
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int /*pbc_flag*/, int * /*pbc*/)
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{
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int i,j;
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@ -427,8 +427,9 @@ void PairEAMFSKokkos<DeviceType>::interpolate(int n, double delta, double *f, t_
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/* ---------------------------------------------------------------------- */
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template<class DeviceType>
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int PairEAMFSKokkos<DeviceType>::pack_forward_comm_kokkos(int n, DAT::tdual_int_2d k_sendlist, int iswap_in, DAT::tdual_xfloat_1d &buf,
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int pbc_flag, int *pbc)
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int PairEAMFSKokkos<DeviceType>::pack_forward_comm_kokkos(int n, DAT::tdual_int_2d k_sendlist,
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int iswap_in, DAT::tdual_xfloat_1d &buf,
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int /*pbc_flag*/, int * /*pbc*/)
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{
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d_sendlist = k_sendlist.view<DeviceType>();
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iswap = iswap_in;
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@ -464,7 +465,7 @@ void PairEAMFSKokkos<DeviceType>::operator()(TagPairEAMFSUnpackForwardComm, cons
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template<class DeviceType>
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int PairEAMFSKokkos<DeviceType>::pack_forward_comm(int n, int *list, double *buf,
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int pbc_flag, int *pbc)
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int /*pbc_flag*/, int * /*pbc*/)
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{
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int i,j;
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@ -425,8 +425,9 @@ void PairEAMKokkos<DeviceType>::interpolate(int n, double delta, double *f, t_ho
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/* ---------------------------------------------------------------------- */
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template<class DeviceType>
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int PairEAMKokkos<DeviceType>::pack_forward_comm_kokkos(int n, DAT::tdual_int_2d k_sendlist, int iswap_in, DAT::tdual_xfloat_1d &buf,
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int pbc_flag, int *pbc)
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int PairEAMKokkos<DeviceType>::pack_forward_comm_kokkos(int n, DAT::tdual_int_2d k_sendlist,
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int iswap_in, DAT::tdual_xfloat_1d &buf,
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int /*pbc_flag*/, int * /*pbc*/)
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{
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d_sendlist = k_sendlist.view<DeviceType>();
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iswap = iswap_in;
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@ -462,7 +463,7 @@ void PairEAMKokkos<DeviceType>::operator()(TagPairEAMUnpackForwardComm, const in
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template<class DeviceType>
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int PairEAMKokkos<DeviceType>::pack_forward_comm(int n, int *list, double *buf,
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int pbc_flag, int *pbc)
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int /*pbc_flag*/, int * /*pbc*/)
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{
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int i,j;
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@ -288,7 +288,6 @@ void PairGranHookeHistoryKokkos<DeviceType>::operator()(TagPairGranHookeHistoryR
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const X_FLOAT xtmp = x(i,0);
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const X_FLOAT ytmp = x(i,1);
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const X_FLOAT ztmp = x(i,2);
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const LMP_FLOAT imass = rmass[i];
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const LMP_FLOAT irad = radius[i];
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const int jnum = d_numneigh[i];
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int count = 0;
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@ -300,7 +299,6 @@ void PairGranHookeHistoryKokkos<DeviceType>::operator()(TagPairGranHookeHistoryR
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const X_FLOAT dely = ytmp - x(j,1);
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const X_FLOAT delz = ztmp - x(j,2);
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const X_FLOAT rsq = delx*delx + dely*dely + delz*delz;
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const LMP_FLOAT jmass = rmass[j];
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const LMP_FLOAT jrad = radius[j];
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const LMP_FLOAT radsum = irad + jrad;
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@ -550,7 +548,7 @@ void PairGranHookeHistoryKokkos<DeviceType>::ev_tally_xyz(EV_FLOAT &ev, int i, i
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template<class DeviceType>
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template<int NEIGHFLAG, int NEWTON_PAIR>
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KOKKOS_INLINE_FUNCTION
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void PairGranHookeHistoryKokkos<DeviceType>::ev_tally_xyz_atom(EV_FLOAT &ev, int i, int j,
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void PairGranHookeHistoryKokkos<DeviceType>::ev_tally_xyz_atom(EV_FLOAT & /*ev*/, int i, int j,
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F_FLOAT fx, F_FLOAT fy, F_FLOAT fz,
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X_FLOAT delx, X_FLOAT dely, X_FLOAT delz) const
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{
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@ -194,7 +194,7 @@ template<class DeviceType>
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template<bool STACKPARAMS, class Specialisation>
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KOKKOS_INLINE_FUNCTION
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F_FLOAT PairLJCharmmCoulCharmmImplicitKokkos<DeviceType>::
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compute_fpair(const F_FLOAT& rsq, const int& i, const int&j,
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compute_fpair(const F_FLOAT& rsq, const int& /*i*/, const int& /*j*/,
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const int& itype, const int& jtype) const {
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const F_FLOAT r2inv = 1.0/rsq;
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const F_FLOAT r6inv = r2inv*r2inv*r2inv;
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@ -224,7 +224,7 @@ template<class DeviceType>
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template<bool STACKPARAMS, class Specialisation>
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KOKKOS_INLINE_FUNCTION
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F_FLOAT PairLJCharmmCoulCharmmImplicitKokkos<DeviceType>::
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compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j,
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compute_evdwl(const F_FLOAT& rsq, const int& /*i*/, const int& /*j*/,
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const int& itype, const int& jtype) const {
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const F_FLOAT r2inv = 1.0/rsq;
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const F_FLOAT r6inv = r2inv*r2inv*r2inv;
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template<bool STACKPARAMS, class Specialisation>
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KOKKOS_INLINE_FUNCTION
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F_FLOAT PairLJCharmmCoulCharmmImplicitKokkos<DeviceType>::
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compute_fcoul(const F_FLOAT& rsq, const int& i, const int&j,
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const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
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compute_fcoul(const F_FLOAT& rsq, const int& /*i*/, const int&j,
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const int& /*itype*/, const int& /*jtype*/,
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const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
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const F_FLOAT r2inv = 1.0/rsq;
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F_FLOAT forcecoul, switch1, switch2;
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@ -277,8 +278,8 @@ template<class DeviceType>
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template<bool STACKPARAMS, class Specialisation>
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KOKKOS_INLINE_FUNCTION
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F_FLOAT PairLJCharmmCoulCharmmImplicitKokkos<DeviceType>::
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compute_ecoul(const F_FLOAT& rsq, const int& i, const int&j,
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const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
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compute_ecoul(const F_FLOAT& rsq, const int& /*i*/, const int&j,
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const int& /*itype*/, const int& /*jtype*/, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
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const F_FLOAT r2inv = 1.0/rsq;
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F_FLOAT ecoul, switch1;
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@ -195,7 +195,7 @@ template<class DeviceType>
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template<bool STACKPARAMS, class Specialisation>
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KOKKOS_INLINE_FUNCTION
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F_FLOAT PairLJCharmmCoulCharmmKokkos<DeviceType>::
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compute_fpair(const F_FLOAT& rsq, const int& i, const int&j,
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compute_fpair(const F_FLOAT& rsq, const int& /*i*/, const int& /*j*/,
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const int& itype, const int& jtype) const {
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const F_FLOAT r2inv = 1.0/rsq;
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const F_FLOAT r6inv = r2inv*r2inv*r2inv;
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template<bool STACKPARAMS, class Specialisation>
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KOKKOS_INLINE_FUNCTION
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F_FLOAT PairLJCharmmCoulCharmmKokkos<DeviceType>::
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compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j,
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compute_evdwl(const F_FLOAT& rsq, const int& /*i*/, const int& /*j*/,
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const int& itype, const int& jtype) const {
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const F_FLOAT r2inv = 1.0/rsq;
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const F_FLOAT r6inv = r2inv*r2inv*r2inv;
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template<bool STACKPARAMS, class Specialisation>
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KOKKOS_INLINE_FUNCTION
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F_FLOAT PairLJCharmmCoulCharmmKokkos<DeviceType>::
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compute_fcoul(const F_FLOAT& rsq, const int& i, const int&j,
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const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
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compute_fcoul(const F_FLOAT& rsq, const int& /*i*/, const int&j,
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const int& /*itype*/, const int& /*jtype*/, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
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const F_FLOAT r2inv = 1.0/rsq;
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const F_FLOAT rinv = sqrt(r2inv);
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template<bool STACKPARAMS, class Specialisation>
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KOKKOS_INLINE_FUNCTION
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F_FLOAT PairLJCharmmCoulCharmmKokkos<DeviceType>::
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compute_ecoul(const F_FLOAT& rsq, const int& i, const int&j,
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const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
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compute_ecoul(const F_FLOAT& rsq, const int& /*i*/, const int&j,
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const int& /*itype*/, const int& /*jtype*/, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
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const F_FLOAT r2inv = 1.0/rsq;
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const F_FLOAT rinv = sqrt(r2inv);
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@ -195,7 +195,7 @@ template<class DeviceType>
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template<bool STACKPARAMS, class Specialisation>
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KOKKOS_INLINE_FUNCTION
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F_FLOAT PairLJCharmmCoulLongKokkos<DeviceType>::
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compute_fpair(const F_FLOAT& rsq, const int& i, const int&j,
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compute_fpair(const F_FLOAT& rsq, const int& /*i*/, const int& /*j*/,
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const int& itype, const int& jtype) const {
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const F_FLOAT r2inv = 1.0/rsq;
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const F_FLOAT r6inv = r2inv*r2inv*r2inv;
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@ -225,7 +225,7 @@ template<class DeviceType>
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template<bool STACKPARAMS, class Specialisation>
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KOKKOS_INLINE_FUNCTION
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F_FLOAT PairLJCharmmCoulLongKokkos<DeviceType>::
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compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j,
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compute_evdwl(const F_FLOAT& rsq, const int& /*i*/, const int& /*j*/,
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const int& itype, const int& jtype) const {
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const F_FLOAT r2inv = 1.0/rsq;
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const F_FLOAT r6inv = r2inv*r2inv*r2inv;
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@ -252,8 +252,9 @@ template<class DeviceType>
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template<bool STACKPARAMS, class Specialisation>
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KOKKOS_INLINE_FUNCTION
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F_FLOAT PairLJCharmmCoulLongKokkos<DeviceType>::
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compute_fcoul(const F_FLOAT& rsq, const int& i, const int&j,
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const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
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compute_fcoul(const F_FLOAT& rsq, const int& /*i*/, const int&j,
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const int& /*itype*/, const int& /*jtype*/,
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const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
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if(Specialisation::DoTable && rsq > tabinnersq) {
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union_int_float_t rsq_lookup;
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rsq_lookup.f = rsq;
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@ -289,8 +290,8 @@ template<class DeviceType>
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template<bool STACKPARAMS, class Specialisation>
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KOKKOS_INLINE_FUNCTION
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F_FLOAT PairLJCharmmCoulLongKokkos<DeviceType>::
|
||||
compute_ecoul(const F_FLOAT& rsq, const int& i, const int&j,
|
||||
const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
|
||||
compute_ecoul(const F_FLOAT& rsq, const int& /*i*/, const int&j,
|
||||
const int& /*itype*/, const int& /*jtype*/, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
|
||||
if(Specialisation::DoTable && rsq > tabinnersq) {
|
||||
union_int_float_t rsq_lookup;
|
||||
rsq_lookup.f = rsq;
|
||||
|
|
|
@ -190,8 +190,9 @@ template<class DeviceType>
|
|||
template<bool STACKPARAMS, class Specialisation>
|
||||
KOKKOS_INLINE_FUNCTION
|
||||
F_FLOAT PairLJClass2CoulCutKokkos<DeviceType>::
|
||||
compute_fcoul(const F_FLOAT& rsq, const int& i, const int&j,
|
||||
const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
|
||||
compute_fcoul(const F_FLOAT& rsq, const int& /*i*/, const int&j,
|
||||
const int& /*itype*/, const int& /*jtype*/,
|
||||
const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
|
||||
const F_FLOAT r2inv = 1.0/rsq;
|
||||
const F_FLOAT rinv = sqrt(r2inv);
|
||||
F_FLOAT forcecoul;
|
||||
|
@ -229,8 +230,9 @@ template<class DeviceType>
|
|||
template<bool STACKPARAMS, class Specialisation>
|
||||
KOKKOS_INLINE_FUNCTION
|
||||
F_FLOAT PairLJClass2CoulCutKokkos<DeviceType>::
|
||||
compute_ecoul(const F_FLOAT& rsq, const int& i, const int&j,
|
||||
const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
|
||||
compute_ecoul(const F_FLOAT& rsq, const int& /*i*/, const int&j,
|
||||
const int& /*itype*/, const int& /*jtype*/,
|
||||
const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
|
||||
const F_FLOAT r2inv = 1.0/rsq;
|
||||
const F_FLOAT rinv = sqrt(r2inv);
|
||||
|
||||
|
|
|
@ -203,8 +203,9 @@ template<class DeviceType>
|
|||
template<bool STACKPARAMS, class Specialisation>
|
||||
KOKKOS_INLINE_FUNCTION
|
||||
F_FLOAT PairLJClass2CoulLongKokkos<DeviceType>::
|
||||
compute_fcoul(const F_FLOAT& rsq, const int& i, const int&j,
|
||||
const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
|
||||
compute_fcoul(const F_FLOAT& rsq, const int& /*i*/, const int&j,
|
||||
const int& /*itype*/, const int& /*jtype*/,
|
||||
const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
|
||||
if(Specialisation::DoTable && rsq > tabinnersq) {
|
||||
union_int_float_t rsq_lookup;
|
||||
rsq_lookup.f = rsq;
|
||||
|
@ -261,8 +262,9 @@ template<class DeviceType>
|
|||
template<bool STACKPARAMS, class Specialisation>
|
||||
KOKKOS_INLINE_FUNCTION
|
||||
F_FLOAT PairLJClass2CoulLongKokkos<DeviceType>::
|
||||
compute_ecoul(const F_FLOAT& rsq, const int& i, const int&j,
|
||||
const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
|
||||
compute_ecoul(const F_FLOAT& rsq, const int& /*i*/, const int&j,
|
||||
const int& /*itype*/, const int& /*jtype*/,
|
||||
const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
|
||||
if(Specialisation::DoTable && rsq > tabinnersq) {
|
||||
union_int_float_t rsq_lookup;
|
||||
rsq_lookup.f = rsq;
|
||||
|
|
|
@ -163,7 +163,7 @@ template<class DeviceType>
|
|||
template<bool STACKPARAMS, class Specialisation>
|
||||
KOKKOS_INLINE_FUNCTION
|
||||
F_FLOAT PairLJCutCoulCutKokkos<DeviceType>::
|
||||
compute_fpair(const F_FLOAT& rsq, const int& i, const int&j,
|
||||
compute_fpair(const F_FLOAT& rsq, const int& /*i*/, const int& /*j*/,
|
||||
const int& itype, const int& jtype) const {
|
||||
const F_FLOAT r2inv = 1.0/rsq;
|
||||
const F_FLOAT r6inv = r2inv*r2inv*r2inv;
|
||||
|
@ -183,8 +183,9 @@ template<class DeviceType>
|
|||
template<bool STACKPARAMS, class Specialisation>
|
||||
KOKKOS_INLINE_FUNCTION
|
||||
F_FLOAT PairLJCutCoulCutKokkos<DeviceType>::
|
||||
compute_fcoul(const F_FLOAT& rsq, const int& i, const int&j,
|
||||
const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
|
||||
compute_fcoul(const F_FLOAT& rsq, const int& /*i*/, const int&j,
|
||||
const int& /*itype*/, const int& /*jtype*/,
|
||||
const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
|
||||
const F_FLOAT r2inv = 1.0/rsq;
|
||||
const F_FLOAT rinv = sqrt(r2inv);
|
||||
F_FLOAT forcecoul;
|
||||
|
@ -201,7 +202,7 @@ template<class DeviceType>
|
|||
template<bool STACKPARAMS, class Specialisation>
|
||||
KOKKOS_INLINE_FUNCTION
|
||||
F_FLOAT PairLJCutCoulCutKokkos<DeviceType>::
|
||||
compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j,
|
||||
compute_evdwl(const F_FLOAT& rsq, const int& /*i*/, const int& /*j*/,
|
||||
const int& itype, const int& jtype) const {
|
||||
const F_FLOAT r2inv = 1.0/rsq;
|
||||
const F_FLOAT r6inv = r2inv*r2inv*r2inv;
|
||||
|
@ -220,8 +221,9 @@ template<class DeviceType>
|
|||
template<bool STACKPARAMS, class Specialisation>
|
||||
KOKKOS_INLINE_FUNCTION
|
||||
F_FLOAT PairLJCutCoulCutKokkos<DeviceType>::
|
||||
compute_ecoul(const F_FLOAT& rsq, const int& i, const int&j,
|
||||
const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
|
||||
compute_ecoul(const F_FLOAT& rsq, const int& /*i*/, const int&j,
|
||||
const int& /*itype*/, const int& /*jtype*/,
|
||||
const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
|
||||
const F_FLOAT r2inv = 1.0/rsq;
|
||||
const F_FLOAT rinv = sqrt(r2inv);
|
||||
|
||||
|
|
|
@ -170,7 +170,7 @@ template<class DeviceType>
|
|||
template<bool STACKPARAMS, class Specialisation>
|
||||
KOKKOS_INLINE_FUNCTION
|
||||
F_FLOAT PairLJCutCoulDebyeKokkos<DeviceType>::
|
||||
compute_fpair(const F_FLOAT& rsq, const int& i, const int&j,
|
||||
compute_fpair(const F_FLOAT& rsq, const int& /*i*/, const int& /*j*/,
|
||||
const int& itype, const int& jtype) const {
|
||||
const F_FLOAT r2inv = 1.0/rsq;
|
||||
const F_FLOAT r6inv = r2inv*r2inv*r2inv;
|
||||
|
@ -190,8 +190,9 @@ template<class DeviceType>
|
|||
template<bool STACKPARAMS, class Specialisation>
|
||||
KOKKOS_INLINE_FUNCTION
|
||||
F_FLOAT PairLJCutCoulDebyeKokkos<DeviceType>::
|
||||
compute_fcoul(const F_FLOAT& rsq, const int& i, const int&j,
|
||||
const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
|
||||
compute_fcoul(const F_FLOAT& rsq, const int& /*i*/, const int&j,
|
||||
const int& /*itype*/, const int& /*jtype*/,
|
||||
const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
|
||||
|
||||
const F_FLOAT r2inv = 1.0/rsq;
|
||||
const F_FLOAT rinv = sqrt(r2inv);
|
||||
|
@ -212,7 +213,7 @@ template<class DeviceType>
|
|||
template<bool STACKPARAMS, class Specialisation>
|
||||
KOKKOS_INLINE_FUNCTION
|
||||
F_FLOAT PairLJCutCoulDebyeKokkos<DeviceType>::
|
||||
compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j,
|
||||
compute_evdwl(const F_FLOAT& rsq, const int& /*i*/, const int& /*j*/,
|
||||
const int& itype, const int& jtype) const {
|
||||
const F_FLOAT r2inv = 1.0/rsq;
|
||||
const F_FLOAT r6inv = r2inv*r2inv*r2inv;
|
||||
|
@ -231,8 +232,9 @@ template<class DeviceType>
|
|||
template<bool STACKPARAMS, class Specialisation>
|
||||
KOKKOS_INLINE_FUNCTION
|
||||
F_FLOAT PairLJCutCoulDebyeKokkos<DeviceType>::
|
||||
compute_ecoul(const F_FLOAT& rsq, const int& i, const int&j,
|
||||
const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
|
||||
compute_ecoul(const F_FLOAT& rsq, const int& /*i*/, const int&j,
|
||||
const int& /*itype*/, const int& /*jtype*/,
|
||||
const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
|
||||
|
||||
const F_FLOAT r2inv = 1.0/rsq;
|
||||
const F_FLOAT rinv = sqrt(r2inv);
|
||||
|
|
|
@ -190,7 +190,7 @@ template<class DeviceType>
|
|||
template<bool STACKPARAMS, class Specialisation>
|
||||
KOKKOS_INLINE_FUNCTION
|
||||
F_FLOAT PairLJCutCoulDSFKokkos<DeviceType>::
|
||||
compute_fpair(const F_FLOAT& rsq, const int& i, const int&j,
|
||||
compute_fpair(const F_FLOAT& rsq, const int& /*i*/, const int& /*j*/,
|
||||
const int& itype, const int& jtype) const {
|
||||
const F_FLOAT r2inv = 1.0/rsq;
|
||||
const F_FLOAT r6inv = r2inv*r2inv*r2inv;
|
||||
|
@ -210,7 +210,7 @@ template<class DeviceType>
|
|||
template<bool STACKPARAMS, class Specialisation>
|
||||
KOKKOS_INLINE_FUNCTION
|
||||
F_FLOAT PairLJCutCoulDSFKokkos<DeviceType>::
|
||||
compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j,
|
||||
compute_evdwl(const F_FLOAT& rsq, const int& /*i*/, const int& /*j*/,
|
||||
const int& itype, const int& jtype) const {
|
||||
const F_FLOAT r2inv = 1.0/rsq;
|
||||
const F_FLOAT r6inv = r2inv*r2inv*r2inv;
|
||||
|
@ -229,8 +229,9 @@ template<class DeviceType>
|
|||
template<bool STACKPARAMS, class Specialisation>
|
||||
KOKKOS_INLINE_FUNCTION
|
||||
F_FLOAT PairLJCutCoulDSFKokkos<DeviceType>::
|
||||
compute_fcoul(const F_FLOAT& rsq, const int& i, const int&j,
|
||||
const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
|
||||
compute_fcoul(const F_FLOAT& rsq, const int& /*i*/, const int&j,
|
||||
const int& /*itype*/, const int& /*jtype*/,
|
||||
const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
|
||||
|
||||
const F_FLOAT r2inv = 1.0/rsq;
|
||||
const F_FLOAT r = sqrt(rsq);
|
||||
|
@ -250,8 +251,9 @@ template<class DeviceType>
|
|||
template<bool STACKPARAMS, class Specialisation>
|
||||
KOKKOS_INLINE_FUNCTION
|
||||
F_FLOAT PairLJCutCoulDSFKokkos<DeviceType>::
|
||||
compute_ecoul(const F_FLOAT& rsq, const int& i, const int&j,
|
||||
const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
|
||||
compute_ecoul(const F_FLOAT& rsq, const int& /*i*/, const int&j,
|
||||
const int& /*itype*/, const int& /*jtype*/,
|
||||
const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
|
||||
|
||||
const F_FLOAT r = sqrt(rsq);
|
||||
const F_FLOAT prefactor = factor_coul * qqrd2e * qtmp * q(j);
|
||||
|
|
|
@ -184,7 +184,7 @@ template<class DeviceType>
|
|||
template<bool STACKPARAMS, class Specialisation>
|
||||
KOKKOS_INLINE_FUNCTION
|
||||
F_FLOAT PairLJCutCoulLongKokkos<DeviceType>::
|
||||
compute_fpair(const F_FLOAT& rsq, const int& i, const int&j,
|
||||
compute_fpair(const F_FLOAT& rsq, const int& /*i*/, const int& /*j*/,
|
||||
const int& itype, const int& jtype) const {
|
||||
const F_FLOAT r2inv = 1.0/rsq;
|
||||
const F_FLOAT r6inv = r2inv*r2inv*r2inv;
|
||||
|
@ -204,8 +204,8 @@ template<class DeviceType>
|
|||
template<bool STACKPARAMS, class Specialisation>
|
||||
KOKKOS_INLINE_FUNCTION
|
||||
F_FLOAT PairLJCutCoulLongKokkos<DeviceType>::
|
||||
compute_fcoul(const F_FLOAT& rsq, const int& i, const int&j,
|
||||
const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
|
||||
compute_fcoul(const F_FLOAT& rsq, const int& /*i*/, const int&j,
|
||||
const int& /*itype*/, const int& /*jtype*/, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
|
||||
if(Specialisation::DoTable && rsq > tabinnersq) {
|
||||
union_int_float_t rsq_lookup;
|
||||
rsq_lookup.f = rsq;
|
||||
|
@ -241,7 +241,7 @@ template<class DeviceType>
|
|||
template<bool STACKPARAMS, class Specialisation>
|
||||
KOKKOS_INLINE_FUNCTION
|
||||
F_FLOAT PairLJCutCoulLongKokkos<DeviceType>::
|
||||
compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j,
|
||||
compute_evdwl(const F_FLOAT& rsq, const int& /*i*/, const int& /*j*/,
|
||||
const int& itype, const int& jtype) const {
|
||||
const F_FLOAT r2inv = 1.0/rsq;
|
||||
const F_FLOAT r6inv = r2inv*r2inv*r2inv;
|
||||
|
@ -260,8 +260,9 @@ template<class DeviceType>
|
|||
template<bool STACKPARAMS, class Specialisation>
|
||||
KOKKOS_INLINE_FUNCTION
|
||||
F_FLOAT PairLJCutCoulLongKokkos<DeviceType>::
|
||||
compute_ecoul(const F_FLOAT& rsq, const int& i, const int&j,
|
||||
const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
|
||||
compute_ecoul(const F_FLOAT& rsq, const int& /*i*/, const int&j,
|
||||
const int& /*itype*/, const int& /*jtype*/,
|
||||
const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
|
||||
if(Specialisation::DoTable && rsq > tabinnersq) {
|
||||
union_int_float_t rsq_lookup;
|
||||
rsq_lookup.f = rsq;
|
||||
|
|
|
@ -151,7 +151,8 @@ template<class DeviceType>
|
|||
template<bool STACKPARAMS, class Specialisation>
|
||||
KOKKOS_INLINE_FUNCTION
|
||||
F_FLOAT PairLJExpandKokkos<DeviceType>::
|
||||
compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const {
|
||||
compute_fpair(const F_FLOAT& rsq, const int& /*i*/, const int& /*j*/,
|
||||
const int& itype, const int& jtype) const {
|
||||
|
||||
const F_FLOAT r = sqrt(rsq);
|
||||
const F_FLOAT rshift = r - (STACKPARAMS?m_params[itype][jtype].shift:params(itype,jtype).shift);
|
||||
|
@ -171,7 +172,8 @@ template<class DeviceType>
|
|||
template<bool STACKPARAMS, class Specialisation>
|
||||
KOKKOS_INLINE_FUNCTION
|
||||
F_FLOAT PairLJExpandKokkos<DeviceType>::
|
||||
compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, const int& jtype) const {
|
||||
compute_evdwl(const F_FLOAT& rsq, const int& /*i*/, const int& /*j*/,
|
||||
const int& itype, const int& jtype) const {
|
||||
|
||||
const F_FLOAT r = sqrt(rsq);
|
||||
const F_FLOAT rshift = r - (STACKPARAMS?m_params[itype][jtype].shift:params(itype,jtype).shift);
|
||||
|
|
|
@ -186,7 +186,7 @@ template<class DeviceType>
|
|||
template<bool STACKPARAMS, class Specialisation>
|
||||
KOKKOS_INLINE_FUNCTION
|
||||
F_FLOAT PairLJGromacsCoulGromacsKokkos<DeviceType>::
|
||||
compute_fpair(const F_FLOAT& rsq, const int& i, const int&j,
|
||||
compute_fpair(const F_FLOAT& rsq, const int& /*i*/, const int& /*j*/,
|
||||
const int& itype, const int& jtype) const {
|
||||
|
||||
const F_FLOAT r2inv = 1.0/rsq;
|
||||
|
@ -213,7 +213,7 @@ template<class DeviceType>
|
|||
template<bool STACKPARAMS, class Specialisation>
|
||||
KOKKOS_INLINE_FUNCTION
|
||||
F_FLOAT PairLJGromacsCoulGromacsKokkos<DeviceType>::
|
||||
compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j,
|
||||
compute_evdwl(const F_FLOAT& rsq, const int& /*i*/, const int& /*j*/,
|
||||
const int& itype, const int& jtype) const {
|
||||
|
||||
const F_FLOAT r2inv = 1.0/rsq;
|
||||
|
@ -241,8 +241,9 @@ template<class DeviceType>
|
|||
template<bool STACKPARAMS, class Specialisation>
|
||||
KOKKOS_INLINE_FUNCTION
|
||||
F_FLOAT PairLJGromacsCoulGromacsKokkos<DeviceType>::
|
||||
compute_fcoul(const F_FLOAT& rsq, const int& i, const int&j,
|
||||
const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
|
||||
compute_fcoul(const F_FLOAT& rsq, const int& /*i*/, const int&j,
|
||||
const int& /*itype*/, const int& /*jtype*/,
|
||||
const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
|
||||
|
||||
const F_FLOAT r2inv = 1.0/rsq;
|
||||
const F_FLOAT rinv = sqrt(r2inv);
|
||||
|
@ -264,8 +265,9 @@ template<class DeviceType>
|
|||
template<bool STACKPARAMS, class Specialisation>
|
||||
KOKKOS_INLINE_FUNCTION
|
||||
F_FLOAT PairLJGromacsCoulGromacsKokkos<DeviceType>::
|
||||
compute_ecoul(const F_FLOAT& rsq, const int& i, const int&j,
|
||||
const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
|
||||
compute_ecoul(const F_FLOAT& rsq, const int& /*i*/, const int&j,
|
||||
const int& /*itype*/, const int& /*jtype*/,
|
||||
const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
|
||||
|
||||
const F_FLOAT r2inv = 1.0/rsq;
|
||||
const F_FLOAT rinv = sqrt(r2inv);
|
||||
|
|
|
@ -173,7 +173,7 @@ template<class DeviceType>
|
|||
template<bool STACKPARAMS, class Specialisation>
|
||||
KOKKOS_INLINE_FUNCTION
|
||||
F_FLOAT PairLJGromacsKokkos<DeviceType>::
|
||||
compute_fpair(const F_FLOAT& rsq, const int& i, const int&j,
|
||||
compute_fpair(const F_FLOAT& rsq, const int& /*i*/, const int& /*j*/,
|
||||
const int& itype, const int& jtype) const {
|
||||
|
||||
const F_FLOAT r2inv = 1.0/rsq;
|
||||
|
@ -200,7 +200,7 @@ template<class DeviceType>
|
|||
template<bool STACKPARAMS, class Specialisation>
|
||||
KOKKOS_INLINE_FUNCTION
|
||||
F_FLOAT PairLJGromacsKokkos<DeviceType>::
|
||||
compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j,
|
||||
compute_evdwl(const F_FLOAT& rsq, const int& /*i*/, const int& /*j*/,
|
||||
const int& itype, const int& jtype) const {
|
||||
|
||||
const F_FLOAT r2inv = 1.0/rsq;
|
||||
|
|
|
@ -1610,7 +1610,6 @@ void PairReaxCKokkos<DeviceType>::operator()(PairReaxBuildListsHalf<NEIGHFLAG>,
|
|||
const X_FLOAT ytmp = x(i,1);
|
||||
const X_FLOAT ztmp = x(i,2);
|
||||
const int itype = type(i);
|
||||
const tagint itag = tag(i);
|
||||
const int jnum = d_numneigh[i];
|
||||
|
||||
F_FLOAT C12, C34, C56, BO_s, BO_pi, BO_pi2, BO, delij[3], dBOp_i[3], dln_BOp_pi_i[3], dln_BOp_pi2_i[3];
|
||||
|
@ -1635,7 +1634,6 @@ void PairReaxCKokkos<DeviceType>::operator()(PairReaxBuildListsHalf<NEIGHFLAG>,
|
|||
for (int jj = 0; jj < jnum; jj++) {
|
||||
int j = d_neighbors(i,jj);
|
||||
j &= NEIGHMASK;
|
||||
const tagint jtag = tag(j);
|
||||
|
||||
d_bo_first[j] = j*maxbo;
|
||||
d_hb_first[j] = j*maxhb;
|
||||
|
@ -1851,7 +1849,6 @@ void PairReaxCKokkos<DeviceType>::operator()(PairReaxBondOrder2, const int &ii)
|
|||
delij[1] = x(j,1) - ytmp;
|
||||
delij[2] = x(j,2) - ztmp;
|
||||
const F_FLOAT rsq = delij[0]*delij[0] + delij[1]*delij[1] + delij[2]*delij[2];
|
||||
const F_FLOAT rij = sqrt(rsq);
|
||||
const int jtype = type(j);
|
||||
const int j_index = jj - j_start;
|
||||
const int i_index = maxbo+j_index;
|
||||
|
@ -2655,7 +2652,6 @@ void PairReaxCKokkos<DeviceType>::operator()(PairReaxComputeTorsion<NEIGHFLAG,EV
|
|||
|
||||
// dcos_jil
|
||||
const F_FLOAT inv_distjl = 1.0 / (rij * rjl);
|
||||
const F_FLOAT inv_distjl3 = pow( inv_distjl, 3.0 );
|
||||
const F_FLOAT cos_jil_tmp = cos_jil / ((rij*rjl)*(rij*rjl));
|
||||
|
||||
for( int d = 0; d < 3; d++ ) {
|
||||
|
@ -2898,7 +2894,6 @@ void PairReaxCKokkos<DeviceType>::operator()(PairReaxComputeHydrogen<NEIGHFLAG,E
|
|||
const X_FLOAT xtmp = x(i,0);
|
||||
const X_FLOAT ytmp = x(i,1);
|
||||
const X_FLOAT ztmp = x(i,2);
|
||||
const tagint itag = tag(i);
|
||||
|
||||
const int j_start = d_bo_first[i];
|
||||
const int j_end = j_start + d_bo_num[i];
|
||||
|
@ -3095,7 +3090,6 @@ void PairReaxCKokkos<DeviceType>::operator()(PairReaxComputeBond1<NEIGHFLAG,EVFL
|
|||
const int itype = type(i);
|
||||
const tagint itag = tag(i);
|
||||
const F_FLOAT imass = paramssing(itype).mass;
|
||||
const F_FLOAT val_i = paramssing(itype).valency;
|
||||
const int j_start = d_bo_first[i];
|
||||
const int j_end = j_start + d_bo_num[i];
|
||||
|
||||
|
@ -3125,20 +3119,6 @@ void PairReaxCKokkos<DeviceType>::operator()(PairReaxComputeBond1<NEIGHFLAG,EVFL
|
|||
delij[2] = x(j,2) - ztmp;
|
||||
|
||||
const F_FLOAT rsq = delij[0]*delij[0] + delij[1]*delij[1] + delij[2]*delij[2];
|
||||
const F_FLOAT rij = sqrt(rsq);
|
||||
|
||||
const int k_start = d_bo_first[j];
|
||||
const int k_end = k_start + d_bo_num[j];
|
||||
|
||||
const F_FLOAT p_bo1 = paramstwbp(itype,jtype).p_bo1;
|
||||
const F_FLOAT p_bo2 = paramstwbp(itype,jtype).p_bo2;
|
||||
const F_FLOAT p_bo3 = paramstwbp(itype,jtype).p_bo3;
|
||||
const F_FLOAT p_bo4 = paramstwbp(itype,jtype).p_bo4;
|
||||
const F_FLOAT p_bo5 = paramstwbp(itype,jtype).p_bo5;
|
||||
const F_FLOAT p_bo6 = paramstwbp(itype,jtype).p_bo6;
|
||||
const F_FLOAT r_s = paramstwbp(itype,jtype).r_s;
|
||||
const F_FLOAT r_pi = paramstwbp(itype,jtype).r_pi;
|
||||
const F_FLOAT r_pi2 = paramstwbp(itype,jtype).r_pi2;
|
||||
|
||||
// bond energy (nlocal only)
|
||||
p_be1 = paramstwbp(itype,jtype).p_be1;
|
||||
|
@ -3232,8 +3212,6 @@ void PairReaxCKokkos<DeviceType>::operator()(PairReaxComputeBond2<NEIGHFLAG,EVFL
|
|||
const X_FLOAT ztmp = x(i,2);
|
||||
const int itype = type(i);
|
||||
const tagint itag = tag(i);
|
||||
const F_FLOAT imass = paramssing(itype).mass;
|
||||
const F_FLOAT val_i = paramssing(itype).valency;
|
||||
const int j_start = d_bo_first[i];
|
||||
const int j_end = j_start + d_bo_num[i];
|
||||
|
||||
|
@ -3258,7 +3236,6 @@ void PairReaxCKokkos<DeviceType>::operator()(PairReaxComputeBond2<NEIGHFLAG,EVFL
|
|||
|
||||
const int jtype = type(j);
|
||||
const int j_index = jj - j_start;
|
||||
const F_FLOAT jmass = paramssing(jtype).mass;
|
||||
F_FLOAT CdDelta_j = d_CdDelta[j];
|
||||
|
||||
delij[0] = x(j,0) - xtmp;
|
||||
|
@ -3266,8 +3243,6 @@ void PairReaxCKokkos<DeviceType>::operator()(PairReaxComputeBond2<NEIGHFLAG,EVFL
|
|||
delij[2] = x(j,2) - ztmp;
|
||||
|
||||
const F_FLOAT rsq = delij[0]*delij[0] + delij[1]*delij[1] + delij[2]*delij[2];
|
||||
const F_FLOAT rij = sqrt(rsq);
|
||||
|
||||
const int k_start = d_bo_first[j];
|
||||
const int k_end = k_start + d_bo_num[j];
|
||||
|
||||
|
@ -3486,7 +3461,7 @@ void PairReaxCKokkos<DeviceType>::ev_tally(EV_FLOAT_REAX &ev, const int &i, cons
|
|||
template<class DeviceType>
|
||||
template<int NEIGHFLAG>
|
||||
KOKKOS_INLINE_FUNCTION
|
||||
void PairReaxCKokkos<DeviceType>::e_tally(EV_FLOAT_REAX &ev, const int &i, const int &j,
|
||||
void PairReaxCKokkos<DeviceType>::e_tally(EV_FLOAT_REAX & /*ev*/, const int &i, const int &j,
|
||||
const F_FLOAT &epair) const
|
||||
{
|
||||
|
||||
|
@ -3508,7 +3483,7 @@ void PairReaxCKokkos<DeviceType>::e_tally(EV_FLOAT_REAX &ev, const int &i, const
|
|||
template<class DeviceType>
|
||||
template<int NEIGHFLAG>
|
||||
KOKKOS_INLINE_FUNCTION
|
||||
void PairReaxCKokkos<DeviceType>::e_tally_single(EV_FLOAT_REAX &ev, const int &i,
|
||||
void PairReaxCKokkos<DeviceType>::e_tally_single(EV_FLOAT_REAX & /*ev*/, const int &i,
|
||||
const F_FLOAT &epair) const
|
||||
{
|
||||
// The eatom array is duplicated for OpenMP, atomic for CUDA, and neither for Serial
|
||||
|
@ -3645,8 +3620,9 @@ void PairReaxCKokkos<DeviceType>::v_tally4(EV_FLOAT_REAX &ev, const int &i, cons
|
|||
|
||||
template<class DeviceType>
|
||||
KOKKOS_INLINE_FUNCTION
|
||||
void PairReaxCKokkos<DeviceType>::v_tally3_atom(EV_FLOAT_REAX &ev, const int &i, const int &j, const int &k,
|
||||
F_FLOAT *fj, F_FLOAT *fk, F_FLOAT *drji, F_FLOAT *drjk) const
|
||||
void PairReaxCKokkos<DeviceType>::v_tally3_atom(EV_FLOAT_REAX &ev, const int &i, const int & /*j*/,
|
||||
const int & /*k*/, F_FLOAT *fj, F_FLOAT *fk,
|
||||
F_FLOAT *drji, F_FLOAT *drjk) const
|
||||
{
|
||||
F_FLOAT v[6];
|
||||
|
||||
|
|
|
@ -387,7 +387,6 @@ void PairSWKokkos<DeviceType>::operator()(TagPairSWComputeFullA<NEIGHFLAG,EVFLAG
|
|||
|
||||
const int i = d_ilist[ii];
|
||||
|
||||
const tagint itag = tag[i];
|
||||
const int itype = d_map[type[i]];
|
||||
const X_FLOAT xtmp = x(i,0);
|
||||
const X_FLOAT ytmp = x(i,1);
|
||||
|
@ -404,7 +403,6 @@ void PairSWKokkos<DeviceType>::operator()(TagPairSWComputeFullA<NEIGHFLAG,EVFLAG
|
|||
for (int jj = 0; jj < jnum; jj++) {
|
||||
int j = d_neighbors_short(i,jj);
|
||||
j &= NEIGHMASK;
|
||||
const tagint jtag = tag[j];
|
||||
|
||||
const int jtype = d_map[type[j]];
|
||||
|
||||
|
@ -936,7 +934,7 @@ void PairSWKokkos<DeviceType>::ev_tally3(EV_FLOAT &ev, const int &i, const int &
|
|||
|
||||
template<class DeviceType>
|
||||
KOKKOS_INLINE_FUNCTION
|
||||
void PairSWKokkos<DeviceType>::ev_tally3_atom(EV_FLOAT &ev, const int &i,
|
||||
void PairSWKokkos<DeviceType>::ev_tally3_atom(EV_FLOAT & /*ev*/, const int &i,
|
||||
const F_FLOAT &evdwl, const F_FLOAT &ecoul,
|
||||
F_FLOAT *fj, F_FLOAT *fk, F_FLOAT *drji, F_FLOAT *drki) const
|
||||
{
|
||||
|
|
|
@ -1245,8 +1245,8 @@ void PairTersoffKokkos<DeviceType>::v_tally3(EV_FLOAT &ev, const int &i, const i
|
|||
|
||||
template<class DeviceType>
|
||||
KOKKOS_INLINE_FUNCTION
|
||||
void PairTersoffKokkos<DeviceType>::v_tally3_atom(EV_FLOAT &ev, const int &i, const int &j, const int &k,
|
||||
F_FLOAT *fj, F_FLOAT *fk, F_FLOAT *drji, F_FLOAT *drjk) const
|
||||
void PairTersoffKokkos<DeviceType>::v_tally3_atom(EV_FLOAT &ev, const int &i, const int & /*j*/,
|
||||
const int & /*k*/, F_FLOAT *fj, F_FLOAT *fk, F_FLOAT *drji, F_FLOAT *drjk) const
|
||||
{
|
||||
F_FLOAT v[6];
|
||||
|
||||
|
|
|
@ -1248,8 +1248,10 @@ void PairTersoffMODKokkos<DeviceType>::v_tally3(EV_FLOAT &ev, const int &i, cons
|
|||
|
||||
template<class DeviceType>
|
||||
KOKKOS_INLINE_FUNCTION
|
||||
void PairTersoffMODKokkos<DeviceType>::v_tally3_atom(EV_FLOAT &ev, const int &i, const int &j, const int &k,
|
||||
F_FLOAT *fj, F_FLOAT *fk, F_FLOAT *drji, F_FLOAT *drjk) const
|
||||
void PairTersoffMODKokkos<DeviceType>::v_tally3_atom(EV_FLOAT &ev, const int &i,
|
||||
const int & /*j*/, const int & /*k*/,
|
||||
F_FLOAT *fj, F_FLOAT *fk, F_FLOAT *drji,
|
||||
F_FLOAT *drjk) const
|
||||
{
|
||||
F_FLOAT v[6];
|
||||
|
||||
|
|
|
@ -1344,8 +1344,9 @@ void PairTersoffZBLKokkos<DeviceType>::v_tally3(EV_FLOAT &ev, const int &i, cons
|
|||
|
||||
template<class DeviceType>
|
||||
KOKKOS_INLINE_FUNCTION
|
||||
void PairTersoffZBLKokkos<DeviceType>::v_tally3_atom(EV_FLOAT &ev, const int &i, const int &j, const int &k,
|
||||
F_FLOAT *fj, F_FLOAT *fk, F_FLOAT *drji, F_FLOAT *drjk) const
|
||||
void PairTersoffZBLKokkos<DeviceType>::v_tally3_atom(EV_FLOAT &ev, const int &i, const int & /*j*/,
|
||||
const int & /*k*/, F_FLOAT *fj, F_FLOAT *fk,
|
||||
F_FLOAT *drji, F_FLOAT *drjk) const
|
||||
{
|
||||
F_FLOAT v[6];
|
||||
|
||||
|
|
|
@ -372,7 +372,6 @@ void PairVashishtaKokkos<DeviceType>::operator()(TagPairVashishtaComputeFullA<NE
|
|||
|
||||
const int i = d_ilist[ii];
|
||||
|
||||
const tagint itag = tag[i];
|
||||
const int itype = d_map[type[i]];
|
||||
const X_FLOAT xtmp = x(i,0);
|
||||
const X_FLOAT ytmp = x(i,1);
|
||||
|
@ -389,7 +388,6 @@ void PairVashishtaKokkos<DeviceType>::operator()(TagPairVashishtaComputeFullA<NE
|
|||
for (int jj = 0; jj < jnum; jj++) {
|
||||
int j = d_neighbors_short_2body(i,jj);
|
||||
j &= NEIGHMASK;
|
||||
const tagint jtag = tag[j];
|
||||
|
||||
const int jtype = d_map[type[j]];
|
||||
|
||||
|
@ -911,7 +909,7 @@ void PairVashishtaKokkos<DeviceType>::ev_tally3(EV_FLOAT &ev, const int &i, cons
|
|||
|
||||
template<class DeviceType>
|
||||
KOKKOS_INLINE_FUNCTION
|
||||
void PairVashishtaKokkos<DeviceType>::ev_tally3_atom(EV_FLOAT &ev, const int &i,
|
||||
void PairVashishtaKokkos<DeviceType>::ev_tally3_atom(EV_FLOAT & /*ev*/, const int &i,
|
||||
const F_FLOAT &evdwl, const F_FLOAT &ecoul,
|
||||
F_FLOAT *fj, F_FLOAT *fk, F_FLOAT *drji, F_FLOAT *drki) const
|
||||
{
|
||||
|
|
Loading…
Reference in New Issue