diff --git a/src/AWPMD/atom_vec_wavepacket.h b/src/AWPMD/atom_vec_wavepacket.h index 310180b1b4..0a23e23019 100644 --- a/src/AWPMD/atom_vec_wavepacket.h +++ b/src/AWPMD/atom_vec_wavepacket.h @@ -28,12 +28,12 @@ class AtomVecWavepacket : public AtomVec { public: AtomVecWavepacket(class LAMMPS *); - void grow_pointers(); - void force_clear(int, size_t); - void create_atom_post(int); - void data_atom_post(int); - int property_atom(char *); - void pack_property_atom(int, double *, int, int); + void grow_pointers() override; + void force_clear(int, size_t) override; + void create_atom_post(int) override; + void data_atom_post(int) override; + int property_atom(char *) override; + void pack_property_atom(int, double *, int, int) override; private: int *spin; diff --git a/src/CG-DNA/atom_vec_oxdna.h b/src/CG-DNA/atom_vec_oxdna.h index c100abdfff..338c1adca3 100644 --- a/src/CG-DNA/atom_vec_oxdna.h +++ b/src/CG-DNA/atom_vec_oxdna.h @@ -27,11 +27,11 @@ namespace LAMMPS_NS { class AtomVecOxdna : public AtomVec { public: AtomVecOxdna(class LAMMPS *); - ~AtomVecOxdna() = default; + ~AtomVecOxdna() override = default; - void grow_pointers(); - void data_atom_post(int); - void data_bonds_post(int, int, tagint, tagint, tagint); + void grow_pointers() override; + void data_atom_post(int) override; + void data_bonds_post(int, int, tagint, tagint, tagint) override; private: tagint *id5p; diff --git a/src/DIELECTRIC/atom_vec_dielectric.h b/src/DIELECTRIC/atom_vec_dielectric.h index 8e342eda08..2d4510b330 100644 --- a/src/DIELECTRIC/atom_vec_dielectric.h +++ b/src/DIELECTRIC/atom_vec_dielectric.h @@ -31,12 +31,12 @@ class AtomVecDielectric : public AtomVec { public: AtomVecDielectric(class LAMMPS *); - void grow_pointers(); - void create_atom_post(int); - void data_atom_post(int); - void unpack_restart_init(int); - int property_atom(char *); - void pack_property_atom(int, double *, int, int); + void grow_pointers() override; + void create_atom_post(int) override; + void data_atom_post(int) override; + void unpack_restart_init(int) override; + int property_atom(char *) override; + void pack_property_atom(int, double *, int, int) override; protected: int *num_bond, *num_angle, *num_dihedral, *num_improper; diff --git a/src/DIPOLE/atom_vec_dipole.h b/src/DIPOLE/atom_vec_dipole.h index d47e39beb5..0c76bb54bf 100644 --- a/src/DIPOLE/atom_vec_dipole.h +++ b/src/DIPOLE/atom_vec_dipole.h @@ -28,8 +28,8 @@ class AtomVecDipole : public AtomVec { public: AtomVecDipole(class LAMMPS *); - void grow_pointers(); - void data_atom_post(int); + void grow_pointers() override; + void data_atom_post(int) override; private: double **mu; diff --git a/src/DPD-MESO/atom_vec_edpd.h b/src/DPD-MESO/atom_vec_edpd.h index da17a855eb..fb47fba628 100644 --- a/src/DPD-MESO/atom_vec_edpd.h +++ b/src/DPD-MESO/atom_vec_edpd.h @@ -27,12 +27,12 @@ namespace LAMMPS_NS { class AtomVecEDPD : public AtomVec { public: AtomVecEDPD(class LAMMPS *); - void init(); + void init() override; - void grow_pointers(); - void force_clear(int, size_t); - void create_atom_post(int); - void data_atom_post(int); + void grow_pointers() override; + void force_clear(int, size_t) override; + void create_atom_post(int) override; + void data_atom_post(int) override; private: double *edpd_cv, *edpd_temp, *edpd_flux; diff --git a/src/DPD-MESO/atom_vec_mdpd.h b/src/DPD-MESO/atom_vec_mdpd.h index 67134f30f0..4e8aefeebe 100644 --- a/src/DPD-MESO/atom_vec_mdpd.h +++ b/src/DPD-MESO/atom_vec_mdpd.h @@ -27,13 +27,13 @@ namespace LAMMPS_NS { class AtomVecMDPD : public AtomVec { public: AtomVecMDPD(class LAMMPS *); - void init(); + void init() override; - void grow_pointers(); - void force_clear(int, size_t); - void data_atom_post(int); - int property_atom(char *); - void pack_property_atom(int, double *, int, int); + void grow_pointers() override; + void force_clear(int, size_t) override; + void data_atom_post(int) override; + int property_atom(char *) override; + void pack_property_atom(int, double *, int, int) override; private: double *rho, *drho; diff --git a/src/DPD-MESO/atom_vec_tdpd.h b/src/DPD-MESO/atom_vec_tdpd.h index 898c48c160..0ebffbe0de 100644 --- a/src/DPD-MESO/atom_vec_tdpd.h +++ b/src/DPD-MESO/atom_vec_tdpd.h @@ -27,12 +27,12 @@ namespace LAMMPS_NS { class AtomVecTDPD : public AtomVec { public: AtomVecTDPD(class LAMMPS *); - void process_args(int, char **); - void init(); + void process_args(int, char **) override; + void init() override; - void grow_pointers(); - void force_clear(int, size_t); - void data_atom_post(int); + void grow_pointers() override; + void force_clear(int, size_t) override; + void data_atom_post(int) override; protected: double **cc_flux; diff --git a/src/DPD-REACT/atom_vec_dpd.h b/src/DPD-REACT/atom_vec_dpd.h index 3a4e4ecec1..da4387f553 100644 --- a/src/DPD-REACT/atom_vec_dpd.h +++ b/src/DPD-REACT/atom_vec_dpd.h @@ -28,9 +28,9 @@ class AtomVecDPD : public AtomVec { public: AtomVecDPD(class LAMMPS *); - void grow_pointers(); - void unpack_restart_init(int); - void data_atom_post(int); + void grow_pointers() override; + void unpack_restart_init(int) override; + void data_atom_post(int) override; private: double *rho, *dpdTheta; diff --git a/src/EFF/atom_vec_electron.h b/src/EFF/atom_vec_electron.h index 50883e0764..6c9b11cccb 100644 --- a/src/EFF/atom_vec_electron.h +++ b/src/EFF/atom_vec_electron.h @@ -28,12 +28,12 @@ class AtomVecElectron : public AtomVec { public: AtomVecElectron(class LAMMPS *); - void grow_pointers(); - void force_clear(int, size_t); - void create_atom_post(int); - void data_atom_post(int); - int property_atom(char *); - void pack_property_atom(int, double *, int, int); + void grow_pointers() override; + void force_clear(int, size_t) override; + void create_atom_post(int) override; + void data_atom_post(int) override; + int property_atom(char *) override; + void pack_property_atom(int, double *, int, int) override; private: int *spin; diff --git a/src/KOKKOS/atom_vec_angle_kokkos.h b/src/KOKKOS/atom_vec_angle_kokkos.h index 9bc7753889..c5cd639cf5 100644 --- a/src/KOKKOS/atom_vec_angle_kokkos.h +++ b/src/KOKKOS/atom_vec_angle_kokkos.h @@ -30,63 +30,63 @@ namespace LAMMPS_NS { class AtomVecAngleKokkos : public AtomVecKokkos { public: AtomVecAngleKokkos(class LAMMPS *); - virtual ~AtomVecAngleKokkos() {} - void grow(int); - void copy(int, int, int); - int pack_comm(int, int *, double *, int, int *); - int pack_comm_vel(int, int *, double *, int, int *); - void unpack_comm(int, int, double *); - void unpack_comm_vel(int, int, double *); - int pack_reverse(int, int, double *); - void unpack_reverse(int, int *, double *); - int pack_border(int, int *, double *, int, int *); - int pack_border_vel(int, int *, double *, int, int *); - int pack_border_hybrid(int, int *, double *); - void unpack_border(int, int, double *); - void unpack_border_vel(int, int, double *); - int unpack_border_hybrid(int, int, double *); - int pack_exchange(int, double *); - int unpack_exchange(double *); - int size_restart(); - int pack_restart(int, double *); - int unpack_restart(double *); - void create_atom(int, double *); - void data_atom(double *, imageint, const std::vector &); - int data_atom_hybrid(int, const std::vector &, int); - void pack_data(double **); - int pack_data_hybrid(int, double *); - void write_data(FILE *, int, double **); - int write_data_hybrid(FILE *, double *); - double memory_usage(); + ~AtomVecAngleKokkos() override = default; + void grow(int) override; + void copy(int, int, int) override; + int pack_comm(int, int *, double *, int, int *) override; + int pack_comm_vel(int, int *, double *, int, int *) override; + void unpack_comm(int, int, double *) override; + void unpack_comm_vel(int, int, double *) override; + int pack_reverse(int, int, double *) override; + void unpack_reverse(int, int *, double *) override; + int pack_border(int, int *, double *, int, int *) override; + int pack_border_vel(int, int *, double *, int, int *) override; + int pack_border_hybrid(int, int *, double *) override; + void unpack_border(int, int, double *) override; + void unpack_border_vel(int, int, double *) override; + int unpack_border_hybrid(int, int, double *) override; + int pack_exchange(int, double *) override; + int unpack_exchange(double *) override; + int size_restart() override; + int pack_restart(int, double *) override; + int unpack_restart(double *) override; + void create_atom(int, double *) override; + void data_atom(double *, imageint, const std::vector &) override; + int data_atom_hybrid(int, const std::vector &, int) override; + void pack_data(double **) override; + int pack_data_hybrid(int, double *) override; + void write_data(FILE *, int, double **) override; + int write_data_hybrid(FILE *, double *) override; + double memory_usage() override; - void grow_pointers(); + void grow_pointers() override; int pack_comm_kokkos(const int &n, const DAT::tdual_int_2d &k_sendlist, const int & iswap, const DAT::tdual_xfloat_2d &buf, - const int &pbc_flag, const int pbc[]); + const int &pbc_flag, const int pbc[]) override; void unpack_comm_kokkos(const int &n, const int &nfirst, - const DAT::tdual_xfloat_2d &buf); + const DAT::tdual_xfloat_2d &buf) override; int pack_comm_self(const int &n, const DAT::tdual_int_2d &list, const int & iswap, const int nfirst, - const int &pbc_flag, const int pbc[]); + const int &pbc_flag, const int pbc[]) override; int pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist, DAT::tdual_xfloat_2d buf,int iswap, - int pbc_flag, int *pbc, ExecutionSpace space); + int pbc_flag, int *pbc, ExecutionSpace space) override; void unpack_border_kokkos(const int &n, const int &nfirst, const DAT::tdual_xfloat_2d &buf, - ExecutionSpace space); + ExecutionSpace space) override; int pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &buf, DAT::tdual_int_1d k_sendlist, DAT::tdual_int_1d k_copylist, ExecutionSpace space, int dim, - X_FLOAT lo, X_FLOAT hi); + X_FLOAT lo, X_FLOAT hi) override; int unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf, int nrecv, int nlocal, int dim, X_FLOAT lo, X_FLOAT hi, - ExecutionSpace space); + ExecutionSpace space) override; - void sync(ExecutionSpace space, unsigned int mask); - void modified(ExecutionSpace space, unsigned int mask); - void sync_overlapping_device(ExecutionSpace space, unsigned int mask); + void sync(ExecutionSpace space, unsigned int mask) override; + void modified(ExecutionSpace space, unsigned int mask) override; + void sync_overlapping_device(ExecutionSpace space, unsigned int mask) override; protected: diff --git a/src/KOKKOS/atom_vec_atomic_kokkos.h b/src/KOKKOS/atom_vec_atomic_kokkos.h index 1197bc04e7..d14e9e6c85 100644 --- a/src/KOKKOS/atom_vec_atomic_kokkos.h +++ b/src/KOKKOS/atom_vec_atomic_kokkos.h @@ -31,43 +31,43 @@ namespace LAMMPS_NS { class AtomVecAtomicKokkos : public AtomVecKokkos { public: AtomVecAtomicKokkos(class LAMMPS *); - virtual ~AtomVecAtomicKokkos() {} - void grow(int); - void copy(int, int, int); - int pack_border(int, int *, double *, int, int *); - int pack_border_vel(int, int *, double *, int, int *); - void unpack_border(int, int, double *); - void unpack_border_vel(int, int, double *); - int pack_exchange(int, double *); - int unpack_exchange(double *); - int size_restart(); - int pack_restart(int, double *); - int unpack_restart(double *); - void create_atom(int, double *); - void data_atom(double *, imageint, const std::vector &); - void pack_data(double **); - void write_data(FILE *, int, double **); - double memory_usage(); + ~AtomVecAtomicKokkos() override = default; + void grow(int) override; + void copy(int, int, int) override; + int pack_border(int, int *, double *, int, int *) override; + int pack_border_vel(int, int *, double *, int, int *) override; + void unpack_border(int, int, double *) override; + void unpack_border_vel(int, int, double *) override; + int pack_exchange(int, double *) override; + int unpack_exchange(double *) override; + int size_restart() override; + int pack_restart(int, double *) override; + int unpack_restart(double *) override; + void create_atom(int, double *) override; + void data_atom(double *, imageint, const std::vector &) override; + void pack_data(double **) override; + void write_data(FILE *, int, double **) override; + double memory_usage() override; - void grow_pointers(); + void grow_pointers() override; int pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist, DAT::tdual_xfloat_2d buf,int iswap, - int pbc_flag, int *pbc, ExecutionSpace space); + int pbc_flag, int *pbc, ExecutionSpace space) override; void unpack_border_kokkos(const int &n, const int &nfirst, const DAT::tdual_xfloat_2d &buf, - ExecutionSpace space); + ExecutionSpace space) override; int pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &buf, DAT::tdual_int_1d k_sendlist, DAT::tdual_int_1d k_copylist, ExecutionSpace space, int dim, - X_FLOAT lo, X_FLOAT hi); + X_FLOAT lo, X_FLOAT hi) override; int unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf, int nrecv, int nlocal, int dim, X_FLOAT lo, X_FLOAT hi, - ExecutionSpace space); + ExecutionSpace space) override; - void sync(ExecutionSpace space, unsigned int mask); - void modified(ExecutionSpace space, unsigned int mask); - void sync_overlapping_device(ExecutionSpace space, unsigned int mask); + void sync(ExecutionSpace space, unsigned int mask) override; + void modified(ExecutionSpace space, unsigned int mask) override; + void sync_overlapping_device(ExecutionSpace space, unsigned int mask) override; protected: tagint *tag; diff --git a/src/KOKKOS/atom_vec_bond_kokkos.h b/src/KOKKOS/atom_vec_bond_kokkos.h index a9bc5a1092..e8522887a1 100644 --- a/src/KOKKOS/atom_vec_bond_kokkos.h +++ b/src/KOKKOS/atom_vec_bond_kokkos.h @@ -30,48 +30,48 @@ namespace LAMMPS_NS { class AtomVecBondKokkos : public AtomVecKokkos { public: AtomVecBondKokkos(class LAMMPS *); - virtual ~AtomVecBondKokkos() {} - void grow(int); - void copy(int, int, int); - int pack_border(int, int *, double *, int, int *); - int pack_border_vel(int, int *, double *, int, int *); - int pack_border_hybrid(int, int *, double *); - void unpack_border(int, int, double *); - void unpack_border_vel(int, int, double *); - int unpack_border_hybrid(int, int, double *); - int pack_exchange(int, double *); - int unpack_exchange(double *); - int size_restart(); - int pack_restart(int, double *); - int unpack_restart(double *); - void create_atom(int, double *); - void data_atom(double *, imageint, const std::vector &); - int data_atom_hybrid(int, const std::vector &, int); - void pack_data(double **); - int pack_data_hybrid(int, double *); - void write_data(FILE *, int, double **); - int write_data_hybrid(FILE *, double *); - double memory_usage(); + ~AtomVecBondKokkos() override = default; + void grow(int) override; + void copy(int, int, int) override; + int pack_border(int, int *, double *, int, int *) override; + int pack_border_vel(int, int *, double *, int, int *) override; + int pack_border_hybrid(int, int *, double *) override; + void unpack_border(int, int, double *) override; + void unpack_border_vel(int, int, double *) override; + int unpack_border_hybrid(int, int, double *) override; + int pack_exchange(int, double *) override; + int unpack_exchange(double *) override; + int size_restart() override; + int pack_restart(int, double *) override; + int unpack_restart(double *) override; + void create_atom(int, double *) override; + void data_atom(double *, imageint, const std::vector &) override; + int data_atom_hybrid(int, const std::vector &, int) override; + void pack_data(double **) override; + int pack_data_hybrid(int, double *) override; + void write_data(FILE *, int, double **) override; + int write_data_hybrid(FILE *, double *) override; + double memory_usage() override; - void grow_pointers(); + void grow_pointers() override; int pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist, DAT::tdual_xfloat_2d buf,int iswap, - int pbc_flag, int *pbc, ExecutionSpace space); + int pbc_flag, int *pbc, ExecutionSpace space) override; void unpack_border_kokkos(const int &n, const int &nfirst, const DAT::tdual_xfloat_2d &buf, - ExecutionSpace space); + ExecutionSpace space) override; int pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &buf, DAT::tdual_int_1d k_sendlist, DAT::tdual_int_1d k_copylist, ExecutionSpace space, int dim, - X_FLOAT lo, X_FLOAT hi); + X_FLOAT lo, X_FLOAT hi) override; int unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf, int nrecv, int nlocal, int dim, X_FLOAT lo, X_FLOAT hi, - ExecutionSpace space); + ExecutionSpace space) override; - void sync(ExecutionSpace space, unsigned int mask); - void modified(ExecutionSpace space, unsigned int mask); - void sync_overlapping_device(ExecutionSpace space, unsigned int mask); + void sync(ExecutionSpace space, unsigned int mask) override; + void modified(ExecutionSpace space, unsigned int mask) override; + void sync_overlapping_device(ExecutionSpace space, unsigned int mask) override; protected: diff --git a/src/KOKKOS/atom_vec_charge_kokkos.h b/src/KOKKOS/atom_vec_charge_kokkos.h index 866b836350..438f3106a7 100644 --- a/src/KOKKOS/atom_vec_charge_kokkos.h +++ b/src/KOKKOS/atom_vec_charge_kokkos.h @@ -31,48 +31,48 @@ namespace LAMMPS_NS { class AtomVecChargeKokkos : public AtomVecKokkos { public: AtomVecChargeKokkos(class LAMMPS *); - virtual ~AtomVecChargeKokkos() {} - void grow(int); - void copy(int, int, int); - int pack_border(int, int *, double *, int, int *); - int pack_border_vel(int, int *, double *, int, int *); - int pack_border_hybrid(int, int *, double *); - void unpack_border(int, int, double *); - void unpack_border_vel(int, int, double *); - int unpack_border_hybrid(int, int, double *); - int pack_exchange(int, double *); - int unpack_exchange(double *); - int size_restart(); - int pack_restart(int, double *); - int unpack_restart(double *); - void create_atom(int, double *); - void data_atom(double *, imageint, const std::vector &); - int data_atom_hybrid(int , const std::vector &, int); - void pack_data(double **); - int pack_data_hybrid(int, double *); - void write_data(FILE *, int, double **); - int write_data_hybrid(FILE *, double *); - double memory_usage(); + ~AtomVecChargeKokkos() override = default; + void grow(int) override; + void copy(int, int, int) override; + int pack_border(int, int *, double *, int, int *) override; + int pack_border_vel(int, int *, double *, int, int *) override; + int pack_border_hybrid(int, int *, double *) override; + void unpack_border(int, int, double *) override; + void unpack_border_vel(int, int, double *) override; + int unpack_border_hybrid(int, int, double *) override; + int pack_exchange(int, double *) override; + int unpack_exchange(double *) override; + int size_restart() override; + int pack_restart(int, double *) override; + int unpack_restart(double *) override; + void create_atom(int, double *) override; + void data_atom(double *, imageint, const std::vector &) override; + int data_atom_hybrid(int , const std::vector &, int) override; + void pack_data(double **) override; + int pack_data_hybrid(int, double *) override; + void write_data(FILE *, int, double **) override; + int write_data_hybrid(FILE *, double *) override; + double memory_usage() override; - void grow_pointers(); + void grow_pointers() override; int pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist, DAT::tdual_xfloat_2d buf,int iswap, - int pbc_flag, int *pbc, ExecutionSpace space); + int pbc_flag, int *pbc, ExecutionSpace space) override; void unpack_border_kokkos(const int &n, const int &nfirst, const DAT::tdual_xfloat_2d &buf, - ExecutionSpace space); + ExecutionSpace space) override; int pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &buf, DAT::tdual_int_1d k_sendlist, DAT::tdual_int_1d k_copylist, ExecutionSpace space, int dim, - X_FLOAT lo, X_FLOAT hi); + X_FLOAT lo, X_FLOAT hi) override; int unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf, int nrecv, int nlocal, int dim, X_FLOAT lo, X_FLOAT hi, - ExecutionSpace space); + ExecutionSpace space) override; - void sync(ExecutionSpace space, unsigned int mask); - void modified(ExecutionSpace space, unsigned int mask); - void sync_overlapping_device(ExecutionSpace space, unsigned int mask); + void sync(ExecutionSpace space, unsigned int mask) override; + void modified(ExecutionSpace space, unsigned int mask) override; + void sync_overlapping_device(ExecutionSpace space, unsigned int mask) override; protected: tagint *tag; diff --git a/src/KOKKOS/atom_vec_dpd_kokkos.h b/src/KOKKOS/atom_vec_dpd_kokkos.h index 2168fa630c..79d8c5a59f 100644 --- a/src/KOKKOS/atom_vec_dpd_kokkos.h +++ b/src/KOKKOS/atom_vec_dpd_kokkos.h @@ -31,65 +31,65 @@ namespace LAMMPS_NS { class AtomVecDPDKokkos : public AtomVecKokkos { public: AtomVecDPDKokkos(class LAMMPS *); - virtual ~AtomVecDPDKokkos() {} - void grow(int); - void copy(int, int, int); - int pack_comm(int, int *, double *, int, int *); - int pack_comm_vel(int, int *, double *, int, int *); - int pack_comm_hybrid(int, int *, double *); - void unpack_comm(int, int, double *); - void unpack_comm_vel(int, int, double *); - int unpack_comm_hybrid(int, int, double *); - int pack_reverse(int, int, double *); - void unpack_reverse(int, int *, double *); - int pack_border(int, int *, double *, int, int *); - int pack_border_vel(int, int *, double *, int, int *); - int pack_border_hybrid(int, int *, double *); - void unpack_border(int, int, double *); - void unpack_border_vel(int, int, double *); - int unpack_border_hybrid(int, int, double *); - int pack_exchange(int, double *); - int unpack_exchange(double *); - int size_restart(); - int pack_restart(int, double *); - int unpack_restart(double *); - void create_atom(int, double *); - void data_atom(double *, imageint, const std::vector &); - int data_atom_hybrid(int, const std::vector &, int); - void pack_data(double **); - int pack_data_hybrid(int, double *); - void write_data(FILE *, int, double **); - int write_data_hybrid(FILE *, double *); - double memory_usage(); + ~AtomVecDPDKokkos() override = default; + void grow(int) override; + void copy(int, int, int) override; + int pack_comm(int, int *, double *, int, int *) override; + int pack_comm_vel(int, int *, double *, int, int *) override; + int pack_comm_hybrid(int, int *, double *) override; + void unpack_comm(int, int, double *) override; + void unpack_comm_vel(int, int, double *) override; + int unpack_comm_hybrid(int, int, double *) override; + int pack_reverse(int, int, double *) override; + void unpack_reverse(int, int *, double *) override; + int pack_border(int, int *, double *, int, int *) override; + int pack_border_vel(int, int *, double *, int, int *) override; + int pack_border_hybrid(int, int *, double *) override; + void unpack_border(int, int, double *) override; + void unpack_border_vel(int, int, double *) override; + int unpack_border_hybrid(int, int, double *) override; + int pack_exchange(int, double *) override; + int unpack_exchange(double *) override; + int size_restart() override; + int pack_restart(int, double *) override; + int unpack_restart(double *) override; + void create_atom(int, double *) override; + void data_atom(double *, imageint, const std::vector &) override; + int data_atom_hybrid(int, const std::vector &, int) override; + void pack_data(double **) override; + int pack_data_hybrid(int, double *) override; + void write_data(FILE *, int, double **) override; + int write_data_hybrid(FILE *, double *) override; + double memory_usage() override; - void grow_pointers(); + void grow_pointers() override; int pack_comm_kokkos(const int &n, const DAT::tdual_int_2d &k_sendlist, const int & iswap, const DAT::tdual_xfloat_2d &buf, - const int &pbc_flag, const int pbc[]); + const int &pbc_flag, const int pbc[]) override; void unpack_comm_kokkos(const int &n, const int &nfirst, - const DAT::tdual_xfloat_2d &buf); + const DAT::tdual_xfloat_2d &buf) override; int pack_comm_self(const int &n, const DAT::tdual_int_2d &list, const int & iswap, const int nfirst, - const int &pbc_flag, const int pbc[]); + const int &pbc_flag, const int pbc[]) override; int pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist, DAT::tdual_xfloat_2d buf,int iswap, - int pbc_flag, int *pbc, ExecutionSpace space); + int pbc_flag, int *pbc, ExecutionSpace space) override; void unpack_border_kokkos(const int &n, const int &nfirst, const DAT::tdual_xfloat_2d &buf, - ExecutionSpace space); + ExecutionSpace space) override; int pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &buf, DAT::tdual_int_1d k_sendlist, DAT::tdual_int_1d k_copylist, ExecutionSpace space, int dim, - X_FLOAT lo, X_FLOAT hi); + X_FLOAT lo, X_FLOAT hi) override; int unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf, int nrecv, int nlocal, int dim, X_FLOAT lo, X_FLOAT hi, - ExecutionSpace space); + ExecutionSpace space) override; - void sync(ExecutionSpace space, unsigned int mask); - void modified(ExecutionSpace space, unsigned int mask); - void sync_overlapping_device(ExecutionSpace space, unsigned int mask); + void sync(ExecutionSpace space, unsigned int mask) override; + void modified(ExecutionSpace space, unsigned int mask) override; + void sync_overlapping_device(ExecutionSpace space, unsigned int mask) override; double *uCond,*uMech,*uChem,*uCG,*uCGnew,*rho,*dpdTheta; double *duChem; diff --git a/src/KOKKOS/atom_vec_full_kokkos.h b/src/KOKKOS/atom_vec_full_kokkos.h index b5ce032c4f..95e35ef85f 100644 --- a/src/KOKKOS/atom_vec_full_kokkos.h +++ b/src/KOKKOS/atom_vec_full_kokkos.h @@ -30,48 +30,48 @@ namespace LAMMPS_NS { class AtomVecFullKokkos : public AtomVecKokkos { public: AtomVecFullKokkos(class LAMMPS *); - virtual ~AtomVecFullKokkos() {} - void grow(int); - void copy(int, int, int); - int pack_border(int, int *, double *, int, int *); - int pack_border_vel(int, int *, double *, int, int *); - int pack_border_hybrid(int, int *, double *); - void unpack_border(int, int, double *); - void unpack_border_vel(int, int, double *); - int unpack_border_hybrid(int, int, double *); - int pack_exchange(int, double *); - int unpack_exchange(double *); - int size_restart(); - int pack_restart(int, double *); - int unpack_restart(double *); - void create_atom(int, double *); - void data_atom(double *, imageint, const std::vector &); - int data_atom_hybrid(int, const std::vector &, int); - void pack_data(double **); - int pack_data_hybrid(int, double *); - void write_data(FILE *, int, double **); - int write_data_hybrid(FILE *, double *); - double memory_usage(); + ~AtomVecFullKokkos() override = default; + void grow(int) override; + void copy(int, int, int) override; + int pack_border(int, int *, double *, int, int *) override; + int pack_border_vel(int, int *, double *, int, int *) override; + int pack_border_hybrid(int, int *, double *) override; + void unpack_border(int, int, double *) override; + void unpack_border_vel(int, int, double *) override; + int unpack_border_hybrid(int, int, double *) override; + int pack_exchange(int, double *) override; + int unpack_exchange(double *) override; + int size_restart() override; + int pack_restart(int, double *) override; + int unpack_restart(double *) override; + void create_atom(int, double *) override; + void data_atom(double *, imageint, const std::vector &) override; + int data_atom_hybrid(int, const std::vector &, int) override; + void pack_data(double **) override; + int pack_data_hybrid(int, double *) override; + void write_data(FILE *, int, double **) override; + int write_data_hybrid(FILE *, double *) override; + double memory_usage() override; - void grow_pointers(); + void grow_pointers() override; int pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist, DAT::tdual_xfloat_2d buf,int iswap, - int pbc_flag, int *pbc, ExecutionSpace space); + int pbc_flag, int *pbc, ExecutionSpace space) override; void unpack_border_kokkos(const int &n, const int &nfirst, const DAT::tdual_xfloat_2d &buf, - ExecutionSpace space); + ExecutionSpace space) override; int pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &buf, DAT::tdual_int_1d k_sendlist, DAT::tdual_int_1d k_copylist, ExecutionSpace space, int dim, - X_FLOAT lo, X_FLOAT hi); + X_FLOAT lo, X_FLOAT hi) override; int unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf, int nrecv, int nlocal, int dim, X_FLOAT lo, X_FLOAT hi, - ExecutionSpace space); + ExecutionSpace space) override; - void sync(ExecutionSpace space, unsigned int mask); - void modified(ExecutionSpace space, unsigned int mask); - void sync_overlapping_device(ExecutionSpace space, unsigned int mask); + void sync(ExecutionSpace space, unsigned int mask) override; + void modified(ExecutionSpace space, unsigned int mask) override; + void sync_overlapping_device(ExecutionSpace space, unsigned int mask) override; protected: diff --git a/src/KOKKOS/atom_vec_hybrid_kokkos.h b/src/KOKKOS/atom_vec_hybrid_kokkos.h index 567b98695f..29417f1e05 100644 --- a/src/KOKKOS/atom_vec_hybrid_kokkos.h +++ b/src/KOKKOS/atom_vec_hybrid_kokkos.h @@ -33,68 +33,68 @@ class AtomVecHybridKokkos : public AtomVecKokkos { char **keywords; AtomVecHybridKokkos(class LAMMPS *); - ~AtomVecHybridKokkos(); - void process_args(int, char **); - void init(); - void grow(int); - void grow_pointers(); - void copy(int, int, int); - void clear_bonus(); - void force_clear(int, size_t); - int pack_comm(int, int *, double *, int, int *); - int pack_comm_vel(int, int *, double *, int, int *); - void unpack_comm(int, int, double *); - void unpack_comm_vel(int, int, double *); - int pack_reverse(int, int, double *); - void unpack_reverse(int, int *, double *); - int pack_border(int, int *, double *, int, int *); - int pack_border_vel(int, int *, double *, int, int *); - void unpack_border(int, int, double *); - void unpack_border_vel(int, int, double *); - int pack_exchange(int, double *); - int unpack_exchange(double *); - int size_restart(); - int pack_restart(int, double *); - int unpack_restart(double *); - void create_atom(int, double *); - void data_atom(double *, imageint, const std::vector &); - int data_atom_hybrid(int, const std::vector &, int) {return 0;} - void data_vel(int, const std::vector &); - void pack_data(double **); - void write_data(FILE *, int, double **); - void pack_vel(double **); - void write_vel(FILE *, int, double **); - int property_atom(char *); - void pack_property_atom(int, double *, int, int); - double memory_usage(); + ~AtomVecHybridKokkos() override; + void process_args(int, char **) override; + void init() override; + void grow(int) override; + void grow_pointers() override; + void copy(int, int, int) override; + void clear_bonus() override; + void force_clear(int, size_t) override; + int pack_comm(int, int *, double *, int, int *) override; + int pack_comm_vel(int, int *, double *, int, int *) override; + void unpack_comm(int, int, double *) override; + void unpack_comm_vel(int, int, double *) override; + int pack_reverse(int, int, double *) override; + void unpack_reverse(int, int *, double *) override; + int pack_border(int, int *, double *, int, int *) override; + int pack_border_vel(int, int *, double *, int, int *) override; + void unpack_border(int, int, double *) override; + void unpack_border_vel(int, int, double *) override; + int pack_exchange(int, double *) override; + int unpack_exchange(double *) override; + int size_restart() override; + int pack_restart(int, double *) override; + int unpack_restart(double *) override; + void create_atom(int, double *) override; + void data_atom(double *, imageint, const std::vector &) override; + int data_atom_hybrid(int, const std::vector &, int) override {return 0;} + void data_vel(int, const std::vector &) override; + void pack_data(double **) override; + void write_data(FILE *, int, double **) override; + void pack_vel(double **) override; + void write_vel(FILE *, int, double **) override; + int property_atom(char *) override; + void pack_property_atom(int, double *, int, int) override; + double memory_usage() override; int pack_comm_kokkos(const int &n, const DAT::tdual_int_2d &k_sendlist, const int & iswap, const DAT::tdual_xfloat_2d &buf, - const int &pbc_flag, const int pbc[]); + const int &pbc_flag, const int pbc[]) override; void unpack_comm_kokkos(const int &n, const int &nfirst, - const DAT::tdual_xfloat_2d &buf); + const DAT::tdual_xfloat_2d &buf) override; int pack_comm_self(const int &n, const DAT::tdual_int_2d &list, const int & iswap, const int nfirst, - const int &pbc_flag, const int pbc[]); + const int &pbc_flag, const int pbc[]) override; int pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist, DAT::tdual_xfloat_2d buf,int iswap, - int pbc_flag, int *pbc, ExecutionSpace space); + int pbc_flag, int *pbc, ExecutionSpace space) override; void unpack_border_kokkos(const int &n, const int &nfirst, const DAT::tdual_xfloat_2d &buf, - ExecutionSpace space); + ExecutionSpace space) override; int pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &buf, DAT::tdual_int_1d k_sendlist, DAT::tdual_int_1d k_copylist, ExecutionSpace space, int dim, - X_FLOAT lo, X_FLOAT hi); + X_FLOAT lo, X_FLOAT hi) override; int unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf, int nrecv, int nlocal, int dim, X_FLOAT lo, X_FLOAT hi, - ExecutionSpace space); + ExecutionSpace space) override; - void sync(ExecutionSpace space, unsigned int mask); - void modified(ExecutionSpace space, unsigned int mask); - void sync_overlapping_device(ExecutionSpace space, unsigned int mask); + void sync(ExecutionSpace space, unsigned int mask) override; + void modified(ExecutionSpace space, unsigned int mask) override; + void sync_overlapping_device(ExecutionSpace space, unsigned int mask) override; private: tagint *tag; diff --git a/src/KOKKOS/atom_vec_kokkos.h b/src/KOKKOS/atom_vec_kokkos.h index 20dd41dd75..4b91740cb9 100644 --- a/src/KOKKOS/atom_vec_kokkos.h +++ b/src/KOKKOS/atom_vec_kokkos.h @@ -36,17 +36,17 @@ union d_ubuf { class AtomVecKokkos : public AtomVec { public: AtomVecKokkos(class LAMMPS *); - virtual ~AtomVecKokkos() {} - bigint roundup(bigint); - virtual int pack_comm(int, int *, double *, int, int *); - virtual int pack_comm_vel(int, int *, double *, int, int *); - virtual void unpack_comm(int, int, double *); - virtual void unpack_comm_vel(int, int, double *); - virtual int pack_reverse(int, int, double *); - virtual void unpack_reverse(int, int *, double *); - virtual void data_vel(int, const std::vector &); - virtual void pack_vel(double **); - virtual void write_vel(FILE *, int, double **); + ~AtomVecKokkos() override = default; + bigint roundup(bigint) override; + int pack_comm(int, int *, double *, int, int *) override; + int pack_comm_vel(int, int *, double *, int, int *) override; + void unpack_comm(int, int, double *) override; + void unpack_comm_vel(int, int, double *) override; + int pack_reverse(int, int, double *) override; + void unpack_reverse(int, int *, double *) override; + void data_vel(int, const std::vector &) override; + void pack_vel(double **) override; + void write_vel(FILE *, int, double **) override; virtual void sync(ExecutionSpace space, unsigned int mask) = 0; virtual void modified(ExecutionSpace space, unsigned int mask) = 0; diff --git a/src/KOKKOS/atom_vec_molecular_kokkos.h b/src/KOKKOS/atom_vec_molecular_kokkos.h index abd04f905b..435d004a71 100644 --- a/src/KOKKOS/atom_vec_molecular_kokkos.h +++ b/src/KOKKOS/atom_vec_molecular_kokkos.h @@ -30,63 +30,63 @@ namespace LAMMPS_NS { class AtomVecMolecularKokkos : public AtomVecKokkos { public: AtomVecMolecularKokkos(class LAMMPS *); - virtual ~AtomVecMolecularKokkos() {} - void grow(int); - void copy(int, int, int); - int pack_comm(int, int *, double *, int, int *); - int pack_comm_vel(int, int *, double *, int, int *); - void unpack_comm(int, int, double *); - void unpack_comm_vel(int, int, double *); - int pack_reverse(int, int, double *); - void unpack_reverse(int, int *, double *); - int pack_border(int, int *, double *, int, int *); - int pack_border_vel(int, int *, double *, int, int *); - int pack_border_hybrid(int, int *, double *); - void unpack_border(int, int, double *); - void unpack_border_vel(int, int, double *); - int unpack_border_hybrid(int, int, double *); - int pack_exchange(int, double *); - int unpack_exchange(double *); - int size_restart(); - int pack_restart(int, double *); - int unpack_restart(double *); - void create_atom(int, double *); - void data_atom(double *, imageint, const std::vector &); - int data_atom_hybrid(int, const std::vector &, int); - void pack_data(double **); - int pack_data_hybrid(int, double *); - void write_data(FILE *, int, double **); - int write_data_hybrid(FILE *, double *); - double memory_usage(); + ~AtomVecMolecularKokkos() override = default; + void grow(int) override; + void copy(int, int, int) override; + int pack_comm(int, int *, double *, int, int *) override; + int pack_comm_vel(int, int *, double *, int, int *) override; + void unpack_comm(int, int, double *) override; + void unpack_comm_vel(int, int, double *) override; + int pack_reverse(int, int, double *) override; + void unpack_reverse(int, int *, double *) override; + int pack_border(int, int *, double *, int, int *) override; + int pack_border_vel(int, int *, double *, int, int *) override; + int pack_border_hybrid(int, int *, double *) override; + void unpack_border(int, int, double *) override; + void unpack_border_vel(int, int, double *) override; + int unpack_border_hybrid(int, int, double *) override; + int pack_exchange(int, double *) override; + int unpack_exchange(double *) override; + int size_restart() override; + int pack_restart(int, double *) override; + int unpack_restart(double *) override; + void create_atom(int, double *) override; + void data_atom(double *, imageint, const std::vector &) override; + int data_atom_hybrid(int, const std::vector &, int) override; + void pack_data(double **) override; + int pack_data_hybrid(int, double *) override; + void write_data(FILE *, int, double **) override; + int write_data_hybrid(FILE *, double *) override; + double memory_usage() override; - void grow_pointers(); + void grow_pointers() override; int pack_comm_kokkos(const int &n, const DAT::tdual_int_2d &k_sendlist, const int & iswap, const DAT::tdual_xfloat_2d &buf, - const int &pbc_flag, const int pbc[]); + const int &pbc_flag, const int pbc[]) override; void unpack_comm_kokkos(const int &n, const int &nfirst, - const DAT::tdual_xfloat_2d &buf); + const DAT::tdual_xfloat_2d &buf) override; int pack_comm_self(const int &n, const DAT::tdual_int_2d &list, const int & iswap, const int nfirst, - const int &pbc_flag, const int pbc[]); + const int &pbc_flag, const int pbc[]) override; int pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist, DAT::tdual_xfloat_2d buf,int iswap, - int pbc_flag, int *pbc, ExecutionSpace space); + int pbc_flag, int *pbc, ExecutionSpace space) override; void unpack_border_kokkos(const int &n, const int &nfirst, const DAT::tdual_xfloat_2d &buf, - ExecutionSpace space); + ExecutionSpace space) override; int pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &buf, DAT::tdual_int_1d k_sendlist, DAT::tdual_int_1d k_copylist, ExecutionSpace space, int dim, - X_FLOAT lo, X_FLOAT hi); + X_FLOAT lo, X_FLOAT hi) override; int unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf, int nrecv, int nlocal, int dim, X_FLOAT lo, X_FLOAT hi, - ExecutionSpace space); + ExecutionSpace space) override; - void sync(ExecutionSpace space, unsigned int mask); - void modified(ExecutionSpace space, unsigned int mask); - void sync_overlapping_device(ExecutionSpace space, unsigned int mask); + void sync(ExecutionSpace space, unsigned int mask) override; + void modified(ExecutionSpace space, unsigned int mask) override; + void sync_overlapping_device(ExecutionSpace space, unsigned int mask) override; protected: diff --git a/src/KOKKOS/atom_vec_sphere_kokkos.h b/src/KOKKOS/atom_vec_sphere_kokkos.h index a9ba4baa24..107e21005b 100644 --- a/src/KOKKOS/atom_vec_sphere_kokkos.h +++ b/src/KOKKOS/atom_vec_sphere_kokkos.h @@ -31,86 +31,86 @@ namespace LAMMPS_NS { class AtomVecSphereKokkos : public AtomVecKokkos { public: AtomVecSphereKokkos(class LAMMPS *); - ~AtomVecSphereKokkos() {} - void init(); - void grow(int); - void grow_pointers(); - void copy(int, int, int); - int pack_comm(int, int *, double *, int, int *); - int pack_comm_vel(int, int *, double *, int, int *); - int pack_comm_hybrid(int, int *, double *); - void unpack_comm(int, int, double *); - void unpack_comm_vel(int, int, double *); - int unpack_comm_hybrid(int, int, double *); - int pack_reverse(int, int, double *); - int pack_reverse_hybrid(int, int, double *); - void unpack_reverse(int, int *, double *); - int unpack_reverse_hybrid(int, int *, double *); - int pack_border(int, int *, double *, int, int *); - int pack_border_vel(int, int *, double *, int, int *); - int pack_border_hybrid(int, int *, double *); - void unpack_border(int, int, double *); - void unpack_border_vel(int, int, double *); - int unpack_border_hybrid(int, int, double *); - int pack_exchange(int, double *); - int unpack_exchange(double *); - int size_restart(); - int pack_restart(int, double *); - int unpack_restart(double *); - void create_atom(int, double *); - void data_atom(double *, imageint, const std::vector &); - int data_atom_hybrid(int, const std::vector &, int); - void data_vel(int, const std::vector &); - int data_vel_hybrid(int, const std::vector &, int); - void pack_data(double **); - int pack_data_hybrid(int, double *); - void write_data(FILE *, int, double **); - int write_data_hybrid(FILE *, double *); - void pack_vel(double **); - int pack_vel_hybrid(int, double *); - void write_vel(FILE *, int, double **); - int write_vel_hybrid(FILE *, double *); - double memory_usage(); + ~AtomVecSphereKokkos() override = default; + void init() override; + void grow(int) override; + void grow_pointers() override; + void copy(int, int, int) override; + int pack_comm(int, int *, double *, int, int *) override; + int pack_comm_vel(int, int *, double *, int, int *) override; + int pack_comm_hybrid(int, int *, double *) override; + void unpack_comm(int, int, double *) override; + void unpack_comm_vel(int, int, double *) override; + int unpack_comm_hybrid(int, int, double *) override; + int pack_reverse(int, int, double *) override; + int pack_reverse_hybrid(int, int, double *) override; + void unpack_reverse(int, int *, double *) override; + int unpack_reverse_hybrid(int, int *, double *) override; + int pack_border(int, int *, double *, int, int *) override; + int pack_border_vel(int, int *, double *, int, int *) override; + int pack_border_hybrid(int, int *, double *) override; + void unpack_border(int, int, double *) override; + void unpack_border_vel(int, int, double *) override; + int unpack_border_hybrid(int, int, double *) override; + int pack_exchange(int, double *) override; + int unpack_exchange(double *) override; + int size_restart() override; + int pack_restart(int, double *) override; + int unpack_restart(double *) override; + void create_atom(int, double *) override; + void data_atom(double *, imageint, const std::vector &) override; + int data_atom_hybrid(int, const std::vector &, int) override; + void data_vel(int, const std::vector &) override; + int data_vel_hybrid(int, const std::vector &, int) override; + void pack_data(double **) override; + int pack_data_hybrid(int, double *) override; + void write_data(FILE *, int, double **) override; + int write_data_hybrid(FILE *, double *) override; + void pack_vel(double **) override; + int pack_vel_hybrid(int, double *) override; + void write_vel(FILE *, int, double **) override; + int write_vel_hybrid(FILE *, double *) override; + double memory_usage() override; int pack_comm_kokkos(const int &n, const DAT::tdual_int_2d &k_sendlist, const int & iswap, const DAT::tdual_xfloat_2d &buf, - const int &pbc_flag, const int pbc[]); + const int &pbc_flag, const int pbc[]) override; void unpack_comm_kokkos(const int &n, const int &nfirst, - const DAT::tdual_xfloat_2d &buf); + const DAT::tdual_xfloat_2d &buf) override; int pack_comm_vel_kokkos(const int &n, const DAT::tdual_int_2d &k_sendlist, const int & iswap, const DAT::tdual_xfloat_2d &buf, - const int &pbc_flag, const int pbc[]); + const int &pbc_flag, const int pbc[]) override; void unpack_comm_vel_kokkos(const int &n, const int &nfirst, - const DAT::tdual_xfloat_2d &buf); + const DAT::tdual_xfloat_2d &buf) override; int pack_comm_self(const int &n, const DAT::tdual_int_2d &list, const int & iswap, const int nfirst, - const int &pbc_flag, const int pbc[]); + const int &pbc_flag, const int pbc[]) override; int pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist, DAT::tdual_xfloat_2d buf,int iswap, - int pbc_flag, int *pbc, ExecutionSpace space); + int pbc_flag, int *pbc, ExecutionSpace space) override; void unpack_border_kokkos(const int &n, const int &nfirst, const DAT::tdual_xfloat_2d &buf, - ExecutionSpace space); + ExecutionSpace space) override; int pack_border_vel_kokkos(int n, DAT::tdual_int_2d k_sendlist, DAT::tdual_xfloat_2d buf,int iswap, - int pbc_flag, int *pbc, ExecutionSpace space); + int pbc_flag, int *pbc, ExecutionSpace space) override; void unpack_border_vel_kokkos(const int &n, const int &nfirst, const DAT::tdual_xfloat_2d &buf, - ExecutionSpace space); + ExecutionSpace space) override; int pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &buf, DAT::tdual_int_1d k_sendlist, DAT::tdual_int_1d k_copylist, ExecutionSpace space, int dim, - X_FLOAT lo, X_FLOAT hi); + X_FLOAT lo, X_FLOAT hi) override; int unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf, int nrecv, int nlocal, int dim, X_FLOAT lo, X_FLOAT hi, - ExecutionSpace space); + ExecutionSpace space) override; - void sync(ExecutionSpace space, unsigned int mask); - void modified(ExecutionSpace space, unsigned int mask); - void sync_overlapping_device(ExecutionSpace space, unsigned int mask); + void sync(ExecutionSpace space, unsigned int mask) override; + void modified(ExecutionSpace space, unsigned int mask) override; + void sync_overlapping_device(ExecutionSpace space, unsigned int mask) override; private: tagint *tag; diff --git a/src/KOKKOS/atom_vec_spin_kokkos.h b/src/KOKKOS/atom_vec_spin_kokkos.h index 38d206c007..329e2bf9e6 100644 --- a/src/KOKKOS/atom_vec_spin_kokkos.h +++ b/src/KOKKOS/atom_vec_spin_kokkos.h @@ -31,52 +31,52 @@ namespace LAMMPS_NS { class AtomVecSpinKokkos : public AtomVecKokkos { public: AtomVecSpinKokkos(class LAMMPS *); - void grow(int); - void copy(int, int, int); - int pack_border(int, int *, double *, int, int *); - int pack_border_vel(int, int *, double *, int, int *); - int pack_border_hybrid(int, int *, double *); - void unpack_border(int, int, double *); - void unpack_border_vel(int, int, double *); - int unpack_border_hybrid(int, int, double *); - int pack_exchange(int, double *); - int unpack_exchange(double *); - int size_restart(); - int pack_restart(int, double *); - int unpack_restart(double *); - void create_atom(int, double *); - void data_atom(double *, imageint, const std::vector &); - int data_atom_hybrid(int, const std::vector &, int); - void pack_data(double **); - int pack_data_hybrid(int, double *); - void write_data(FILE *, int, double **); - int write_data_hybrid(FILE *, double *); - double memory_usage(); + void grow(int) override; + void copy(int, int, int) override; + int pack_border(int, int *, double *, int, int *) override; + int pack_border_vel(int, int *, double *, int, int *) override; + int pack_border_hybrid(int, int *, double *) override; + void unpack_border(int, int, double *) override; + void unpack_border_vel(int, int, double *) override; + int unpack_border_hybrid(int, int, double *) override; + int pack_exchange(int, double *) override; + int unpack_exchange(double *) override; + int size_restart() override; + int pack_restart(int, double *) override; + int unpack_restart(double *) override; + void create_atom(int, double *) override; + void data_atom(double *, imageint, const std::vector &) override; + int data_atom_hybrid(int, const std::vector &, int) override; + void pack_data(double **) override; + int pack_data_hybrid(int, double *) override; + void write_data(FILE *, int, double **) override; + int write_data_hybrid(FILE *, double *) override; + double memory_usage() override; // clear magnetic and mechanic forces - void force_clear(int, size_t); + void force_clear(int, size_t) override; - void grow_pointers(); + void grow_pointers() override; // input lists to be checked int pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist, DAT::tdual_xfloat_2d buf,int iswap, - int pbc_flag, int *pbc, ExecutionSpace space); + int pbc_flag, int *pbc, ExecutionSpace space) override; void unpack_border_kokkos(const int &n, const int &nfirst, const DAT::tdual_xfloat_2d &buf, - ExecutionSpace space); + ExecutionSpace space) override; int pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &buf, DAT::tdual_int_1d k_sendlist, DAT::tdual_int_1d k_copylist, ExecutionSpace space, int dim, - X_FLOAT lo, X_FLOAT hi); + X_FLOAT lo, X_FLOAT hi) override; int unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf, int nrecv, int nlocal, int dim, X_FLOAT lo, X_FLOAT hi, - ExecutionSpace space); + ExecutionSpace space) override; - void sync(ExecutionSpace space, unsigned int mask); - void modified(ExecutionSpace space, unsigned int mask); - void sync_overlapping_device(ExecutionSpace space, unsigned int mask); + void sync(ExecutionSpace space, unsigned int mask) override; + void modified(ExecutionSpace space, unsigned int mask) override; + void sync_overlapping_device(ExecutionSpace space, unsigned int mask) override; protected: tagint *tag; diff --git a/src/MACHDYN/atom_vec_smd.h b/src/MACHDYN/atom_vec_smd.h index ada2c2c936..a1ed384f1d 100644 --- a/src/MACHDYN/atom_vec_smd.h +++ b/src/MACHDYN/atom_vec_smd.h @@ -39,10 +39,10 @@ class AtomVecSMD : public AtomVec { public: AtomVecSMD(class LAMMPS *); - void grow_pointers(); - void force_clear(int, size_t); - void create_atom_post(int); - void data_atom_post(int); + void grow_pointers() override; + void force_clear(int, size_t) override; + void create_atom_post(int) override; + void data_atom_post(int) override; private: tagint *molecule; diff --git a/src/MOLECULE/atom_vec_angle.h b/src/MOLECULE/atom_vec_angle.h index 5ec0166f98..89d810063f 100644 --- a/src/MOLECULE/atom_vec_angle.h +++ b/src/MOLECULE/atom_vec_angle.h @@ -27,13 +27,13 @@ namespace LAMMPS_NS { class AtomVecAngle : public AtomVec { public: AtomVecAngle(class LAMMPS *); - ~AtomVecAngle(); + ~AtomVecAngle() override; - void grow_pointers(); - void pack_restart_pre(int); - void pack_restart_post(int); - void unpack_restart_init(int); - void data_atom_post(int); + void grow_pointers() override; + void pack_restart_pre(int) override; + void pack_restart_post(int) override; + void unpack_restart_init(int) override; + void data_atom_post(int) override; private: int *num_bond, *num_angle; diff --git a/src/MOLECULE/atom_vec_bond.h b/src/MOLECULE/atom_vec_bond.h index 4aa8ff5edc..3c9e429ada 100644 --- a/src/MOLECULE/atom_vec_bond.h +++ b/src/MOLECULE/atom_vec_bond.h @@ -27,13 +27,13 @@ namespace LAMMPS_NS { class AtomVecBond : public AtomVec { public: AtomVecBond(class LAMMPS *); - ~AtomVecBond(); + ~AtomVecBond() override; - void grow_pointers(); - void pack_restart_pre(int); - void pack_restart_post(int); - void unpack_restart_init(int); - void data_atom_post(int); + void grow_pointers() override; + void pack_restart_pre(int) override; + void pack_restart_post(int) override; + void unpack_restart_init(int) override; + void data_atom_post(int) override; private: int *num_bond; diff --git a/src/MOLECULE/atom_vec_full.h b/src/MOLECULE/atom_vec_full.h index 5fff686e78..a337ad3244 100644 --- a/src/MOLECULE/atom_vec_full.h +++ b/src/MOLECULE/atom_vec_full.h @@ -27,13 +27,13 @@ namespace LAMMPS_NS { class AtomVecFull : public AtomVec { public: AtomVecFull(class LAMMPS *); - ~AtomVecFull(); + ~AtomVecFull() override; - void grow_pointers(); - void pack_restart_pre(int); - void pack_restart_post(int); - void unpack_restart_init(int); - void data_atom_post(int); + void grow_pointers() override; + void pack_restart_pre(int) override; + void pack_restart_post(int) override; + void unpack_restart_init(int) override; + void data_atom_post(int) override; private: int *num_bond, *num_angle, *num_dihedral, *num_improper; diff --git a/src/MOLECULE/atom_vec_molecular.h b/src/MOLECULE/atom_vec_molecular.h index b98b3114f0..9428a8491a 100644 --- a/src/MOLECULE/atom_vec_molecular.h +++ b/src/MOLECULE/atom_vec_molecular.h @@ -27,13 +27,13 @@ namespace LAMMPS_NS { class AtomVecMolecular : public AtomVec { public: AtomVecMolecular(class LAMMPS *); - ~AtomVecMolecular(); + ~AtomVecMolecular() override; - void grow_pointers(); - void pack_restart_pre(int); - void pack_restart_post(int); - void unpack_restart_init(int); - void data_atom_post(int); + void grow_pointers() override; + void pack_restart_pre(int) override; + void pack_restart_post(int) override; + void unpack_restart_init(int) override; + void data_atom_post(int) override; private: int *num_bond, *num_angle, *num_dihedral, *num_improper; diff --git a/src/MOLECULE/atom_vec_template.h b/src/MOLECULE/atom_vec_template.h index 0050190eb6..2d7a2e12ac 100644 --- a/src/MOLECULE/atom_vec_template.h +++ b/src/MOLECULE/atom_vec_template.h @@ -28,12 +28,12 @@ class AtomVecTemplate : public AtomVec { public: AtomVecTemplate(class LAMMPS *); - void grow_pointers(); - void process_args(int, char **); - void create_atom_post(int); - void pack_data_pre(int); - void pack_data_post(int); - void data_atom_post(int); + void grow_pointers() override; + void process_args(int, char **) override; + void create_atom_post(int) override; + void pack_data_pre(int) override; + void pack_data_post(int) override; + void data_atom_post(int) override; private: int *molindex, *molatom; diff --git a/src/PERI/atom_vec_peri.h b/src/PERI/atom_vec_peri.h index 10c68bbb41..0d37138b36 100644 --- a/src/PERI/atom_vec_peri.h +++ b/src/PERI/atom_vec_peri.h @@ -28,11 +28,11 @@ class AtomVecPeri : public AtomVec { public: AtomVecPeri(class LAMMPS *); - void grow_pointers(); - void create_atom_post(int); - void data_atom_post(int); - int property_atom(char *); - void pack_property_atom(int, double *, int, int); + void grow_pointers() override; + void create_atom_post(int) override; + void data_atom_post(int) override; + int property_atom(char *) override; + void pack_property_atom(int, double *, int, int) override; private: double *rmass, *vfrac, *s0; diff --git a/src/SPH/atom_vec_sph.h b/src/SPH/atom_vec_sph.h index 2ff254da68..8af3ac2fc3 100644 --- a/src/SPH/atom_vec_sph.h +++ b/src/SPH/atom_vec_sph.h @@ -28,12 +28,12 @@ class AtomVecSPH : public AtomVec { public: AtomVecSPH(class LAMMPS *); - void grow_pointers(); - void force_clear(int, size_t); - void create_atom_post(int); - void data_atom_post(int); - int property_atom(char *); - void pack_property_atom(int, double *, int, int); + void grow_pointers() override; + void force_clear(int, size_t) override; + void create_atom_post(int) override; + void data_atom_post(int) override; + int property_atom(char *) override; + void pack_property_atom(int, double *, int, int) override; private: double *rho, *drho, *esph, *desph, *cv; diff --git a/src/SPIN/atom_vec_spin.h b/src/SPIN/atom_vec_spin.h index ff995d2f13..de376475ea 100644 --- a/src/SPIN/atom_vec_spin.h +++ b/src/SPIN/atom_vec_spin.h @@ -28,9 +28,9 @@ class AtomVecSpin : public AtomVec { public: AtomVecSpin(class LAMMPS *); - void grow_pointers(); - void force_clear(int, size_t); - void data_atom_post(int); + void grow_pointers() override; + void force_clear(int, size_t) override; + void data_atom_post(int) override; private: double **sp, **fm, **fm_long; diff --git a/src/atom_vec_atomic.h b/src/atom_vec_atomic.h index c4132f8201..4ce56ff873 100644 --- a/src/atom_vec_atomic.h +++ b/src/atom_vec_atomic.h @@ -27,7 +27,7 @@ namespace LAMMPS_NS { class AtomVecAtomic : public AtomVec { public: AtomVecAtomic(class LAMMPS *); - ~AtomVecAtomic() {} + ~AtomVecAtomic() override = default; }; } // namespace LAMMPS_NS diff --git a/src/atom_vec_body.h b/src/atom_vec_body.h index 3168c5d23a..89137cc2b6 100644 --- a/src/atom_vec_body.h +++ b/src/atom_vec_body.h @@ -40,31 +40,31 @@ class AtomVecBody : public AtomVec { struct Bonus *bonus; AtomVecBody(class LAMMPS *); - ~AtomVecBody(); - void process_args(int, char **); + ~AtomVecBody() override; + void process_args(int, char **) override; - void grow_pointers(); - void copy_bonus(int, int, int); - void clear_bonus(); - int pack_comm_bonus(int, int *, double *); - void unpack_comm_bonus(int, int, double *); - int pack_border_bonus(int, int *, double *); - int unpack_border_bonus(int, int, double *); - int pack_exchange_bonus(int, double *); - int unpack_exchange_bonus(int, double *); - int size_restart_bonus(); - int pack_restart_bonus(int, double *); - int unpack_restart_bonus(int, double *); - void data_body(int, int, int, int *, double *); - double memory_usage_bonus(); + void grow_pointers() override; + void copy_bonus(int, int, int) override; + void clear_bonus() override; + int pack_comm_bonus(int, int *, double *) override; + void unpack_comm_bonus(int, int, double *) override; + int pack_border_bonus(int, int *, double *) override; + int unpack_border_bonus(int, int, double *) override; + int pack_exchange_bonus(int, double *) override; + int unpack_exchange_bonus(int, double *) override; + int size_restart_bonus() override; + int pack_restart_bonus(int, double *) override; + int unpack_restart_bonus(int, double *) override; + void data_body(int, int, int, int *, double *) override; + double memory_usage_bonus() override; - void create_atom_post(int); - void data_atom_post(int); - void pack_data_pre(int); - void pack_data_post(int); + void create_atom_post(int) override; + void data_atom_post(int) override; + void pack_data_pre(int) override; + void pack_data_post(int) override; - int pack_data_bonus(double *, int); - void write_data_bonus(FILE *, int, double *, int); + int pack_data_bonus(double *, int) override; + void write_data_bonus(FILE *, int, double *, int) override; // methods used by other classes to query/set body info diff --git a/src/atom_vec_ellipsoid.h b/src/atom_vec_ellipsoid.h index bb50944f30..1d344b8b60 100644 --- a/src/atom_vec_ellipsoid.h +++ b/src/atom_vec_ellipsoid.h @@ -34,30 +34,30 @@ class AtomVecEllipsoid : public AtomVec { struct Bonus *bonus; AtomVecEllipsoid(class LAMMPS *); - ~AtomVecEllipsoid(); + ~AtomVecEllipsoid() override; - void grow_pointers(); - void copy_bonus(int, int, int); - void clear_bonus(); - int pack_comm_bonus(int, int *, double *); - void unpack_comm_bonus(int, int, double *); - int pack_border_bonus(int, int *, double *); - int unpack_border_bonus(int, int, double *); - int pack_exchange_bonus(int, double *); - int unpack_exchange_bonus(int, double *); - int size_restart_bonus(); - int pack_restart_bonus(int, double *); - int unpack_restart_bonus(int, double *); - void data_atom_bonus(int, const std::vector &); - double memory_usage_bonus(); + void grow_pointers() override; + void copy_bonus(int, int, int) override; + void clear_bonus() override; + int pack_comm_bonus(int, int *, double *) override; + void unpack_comm_bonus(int, int, double *) override; + int pack_border_bonus(int, int *, double *) override; + int unpack_border_bonus(int, int, double *) override; + int pack_exchange_bonus(int, double *) override; + int unpack_exchange_bonus(int, double *) override; + int size_restart_bonus() override; + int pack_restart_bonus(int, double *) override; + int unpack_restart_bonus(int, double *) override; + void data_atom_bonus(int, const std::vector &) override; + double memory_usage_bonus() override; - void create_atom_post(int); - void data_atom_post(int); - void pack_data_pre(int); - void pack_data_post(int); + void create_atom_post(int) override; + void data_atom_post(int) override; + void pack_data_pre(int) override; + void pack_data_post(int) override; - int pack_data_bonus(double *, int); - void write_data_bonus(FILE *, int, double *, int); + int pack_data_bonus(double *, int) override; + void write_data_bonus(FILE *, int, double *, int) override; // unique to AtomVecEllipsoid diff --git a/src/atom_vec_hybrid.h b/src/atom_vec_hybrid.h index 949ae37319..8d1a791044 100644 --- a/src/atom_vec_hybrid.h +++ b/src/atom_vec_hybrid.h @@ -31,41 +31,41 @@ class AtomVecHybrid : public AtomVec { char **keywords; AtomVecHybrid(class LAMMPS *); - ~AtomVecHybrid(); - void process_args(int, char **); - void init(); + ~AtomVecHybrid() override; + void process_args(int, char **) override; + void init() override; - void grow_pointers(); - void force_clear(int, size_t); - void copy_bonus(int, int, int); - void clear_bonus(); - int pack_comm_bonus(int, int *, double *); - void unpack_comm_bonus(int, int, double *); - int pack_border_bonus(int, int *, double *); - int unpack_border_bonus(int, int, double *); - int pack_exchange_bonus(int, double *); - int unpack_exchange_bonus(int, double *); - int size_restart_bonus(); - int pack_restart_bonus(int, double *); - int unpack_restart_bonus(int, double *); - double memory_usage_bonus(); + void grow_pointers() override; + void force_clear(int, size_t) override; + void copy_bonus(int, int, int) override; + void clear_bonus() override; + int pack_comm_bonus(int, int *, double *) override; + void unpack_comm_bonus(int, int, double *) override; + int pack_border_bonus(int, int *, double *) override; + int unpack_border_bonus(int, int, double *) override; + int pack_exchange_bonus(int, double *) override; + int unpack_exchange_bonus(int, double *) override; + int size_restart_bonus() override; + int pack_restart_bonus(int, double *) override; + int unpack_restart_bonus(int, double *) override; + double memory_usage_bonus() override; - void pack_restart_pre(int); - void pack_restart_post(int); - void unpack_restart_init(int); - void create_atom_post(int); - void data_atom_post(int); + void pack_restart_pre(int) override; + void pack_restart_post(int) override; + void unpack_restart_init(int) override; + void create_atom_post(int) override; + void data_atom_post(int) override; - void data_bonds_post(int, int, tagint, tagint, tagint); + void data_bonds_post(int, int, tagint, tagint, tagint) override; - void pack_data_pre(int); - void pack_data_post(int); + void pack_data_pre(int) override; + void pack_data_post(int) override; - int pack_data_bonus(double *, int); - void write_data_bonus(FILE *, int, double *, int); + int pack_data_bonus(double *, int) override; + void write_data_bonus(FILE *, int, double *, int) override; - int property_atom(char *); - void pack_property_atom(int, double *, int, int); + int property_atom(char *) override; + void pack_property_atom(int, double *, int, int) override; private: int nallstyles; diff --git a/src/atom_vec_line.h b/src/atom_vec_line.h index 5903349700..1af2f7ee2d 100644 --- a/src/atom_vec_line.h +++ b/src/atom_vec_line.h @@ -33,31 +33,31 @@ class AtomVecLine : public AtomVec { struct Bonus *bonus; AtomVecLine(class LAMMPS *); - ~AtomVecLine(); - void init(); + ~AtomVecLine() override; + void init() override; - void grow_pointers(); - void copy_bonus(int, int, int); - void clear_bonus(); - int pack_comm_bonus(int, int *, double *); - void unpack_comm_bonus(int, int, double *); - int pack_border_bonus(int, int *, double *); - int unpack_border_bonus(int, int, double *); - int pack_exchange_bonus(int, double *); - int unpack_exchange_bonus(int, double *); - int size_restart_bonus(); - int pack_restart_bonus(int, double *); - int unpack_restart_bonus(int, double *); - void data_atom_bonus(int, const std::vector &); - double memory_usage_bonus(); + void grow_pointers() override; + void copy_bonus(int, int, int) override; + void clear_bonus() override; + int pack_comm_bonus(int, int *, double *) override; + void unpack_comm_bonus(int, int, double *) override; + int pack_border_bonus(int, int *, double *) override; + int unpack_border_bonus(int, int, double *) override; + int pack_exchange_bonus(int, double *) override; + int unpack_exchange_bonus(int, double *) override; + int size_restart_bonus() override; + int pack_restart_bonus(int, double *) override; + int unpack_restart_bonus(int, double *) override; + void data_atom_bonus(int, const std::vector &) override; + double memory_usage_bonus() override; - void create_atom_post(int); - void data_atom_post(int); - void pack_data_pre(int); - void pack_data_post(int); + void create_atom_post(int) override; + void data_atom_post(int) override; + void pack_data_pre(int) override; + void pack_data_post(int) override; - int pack_data_bonus(double *, int); - void write_data_bonus(FILE *, int, double *, int); + int pack_data_bonus(double *, int) override; + void write_data_bonus(FILE *, int, double *, int) override; // unique to AtomVecLine diff --git a/src/atom_vec_sphere.h b/src/atom_vec_sphere.h index cf33bea364..2c3fdd84bc 100644 --- a/src/atom_vec_sphere.h +++ b/src/atom_vec_sphere.h @@ -27,14 +27,14 @@ namespace LAMMPS_NS { class AtomVecSphere : public AtomVec { public: AtomVecSphere(class LAMMPS *); - void process_args(int, char **); - void init(); + void process_args(int, char **) override; + void init() override; - void grow_pointers(); - void create_atom_post(int); - void data_atom_post(int); - void pack_data_pre(int); - void pack_data_post(int); + void grow_pointers() override; + void create_atom_post(int) override; + void data_atom_post(int) override; + void pack_data_pre(int) override; + void pack_data_post(int) override; private: double *radius, *rmass; diff --git a/src/atom_vec_tri.h b/src/atom_vec_tri.h index f9f0bae386..76f0d29207 100644 --- a/src/atom_vec_tri.h +++ b/src/atom_vec_tri.h @@ -35,31 +35,31 @@ class AtomVecTri : public AtomVec { struct Bonus *bonus; AtomVecTri(class LAMMPS *); - ~AtomVecTri(); - void init(); + ~AtomVecTri() override; + void init() override; - void grow_pointers(); - void copy_bonus(int, int, int); - void clear_bonus(); - int pack_comm_bonus(int, int *, double *); - void unpack_comm_bonus(int, int, double *); - int pack_border_bonus(int, int *, double *); - int unpack_border_bonus(int, int, double *); - int pack_exchange_bonus(int, double *); - int unpack_exchange_bonus(int, double *); - int size_restart_bonus(); - int pack_restart_bonus(int, double *); - int unpack_restart_bonus(int, double *); - void data_atom_bonus(int, const std::vector &); - double memory_usage_bonus(); + void grow_pointers() override; + void copy_bonus(int, int, int) override; + void clear_bonus() override; + int pack_comm_bonus(int, int *, double *) override; + void unpack_comm_bonus(int, int, double *) override; + int pack_border_bonus(int, int *, double *) override; + int unpack_border_bonus(int, int, double *) override; + int pack_exchange_bonus(int, double *) override; + int unpack_exchange_bonus(int, double *) override; + int size_restart_bonus() override; + int pack_restart_bonus(int, double *) override; + int unpack_restart_bonus(int, double *) override; + void data_atom_bonus(int, const std::vector &) override; + double memory_usage_bonus() override; - void create_atom_post(int); - void data_atom_post(int); - void pack_data_pre(int); - void pack_data_post(int); + void create_atom_post(int) override; + void data_atom_post(int) override; + void pack_data_pre(int) override; + void pack_data_post(int) override; - int pack_data_bonus(double *, int); - void write_data_bonus(FILE *, int, double *, int); + int pack_data_bonus(double *, int) override; + void write_data_bonus(FILE *, int, double *, int) override; // unique to AtomVecTri diff --git a/src/molecule.h b/src/molecule.h index 14db9f3197..c1334f6488 100644 --- a/src/molecule.h +++ b/src/molecule.h @@ -119,7 +119,7 @@ class Molecule : protected Pointers { // e.g. FixPour or CreateAtoms Molecule(class LAMMPS *, int, char **, int &); - ~Molecule(); + ~Molecule() override; void compute_center(); void compute_mass(); void compute_com();