Loading src/KOKKOS/pair_snap_kokkos.h +1 −0 Original line number Diff line number Diff line Loading @@ -48,6 +48,7 @@ public: void coeff(int, char**); void init_style(); void compute(int, int); double memory_usage(); template<int NEIGHFLAG, int EVFLAG> KOKKOS_INLINE_FUNCTION Loading src/KOKKOS/pair_snap_kokkos_impl.h +19 −0 Original line number Diff line number Diff line Loading @@ -615,3 +615,22 @@ void PairSNAPKokkos<DeviceType>::v_tally_xyz(EV_FLOAT &ev, const int &i, const i v_vatom(j,5) += 0.5*v5; } } /* ---------------------------------------------------------------------- memory usage ------------------------------------------------------------------------- */ template<class DeviceType> double PairSNAPKokkos<DeviceType>::memory_usage() { double bytes = Pair::memory_usage(); int n = atom->ntypes+1; bytes += n*n*sizeof(int); bytes += n*n*sizeof(double); bytes += 3*nmax*sizeof(double); bytes += nmax*sizeof(int); bytes += (2*ncoeffall)*sizeof(double); bytes += (ncoeff*3)*sizeof(double); bytes += snaKK.memory_usage(); return bytes; } src/KOKKOS/sna_kokkos.h +2 −0 Original line number Diff line number Diff line Loading @@ -65,6 +65,8 @@ inline inline T_INT size_thread_scratch_arrays(); double memory_usage(); int ncoeff; // functions for bispectrum coefficients Loading src/KOKKOS/sna_kokkos_impl.h +18 −0 Original line number Diff line number Diff line Loading @@ -1269,3 +1269,21 @@ double SNAKokkos<DeviceType>::compute_dsfac(double r, double rcut) return 0.0; } /* ---------------------------------------------------------------------- memory usage of arrays ------------------------------------------------------------------------- */ template<class DeviceType> double SNAKokkos<DeviceType>::memory_usage() { int jdim = twojmax + 1; double bytes; bytes = jdim * jdim * jdim * jdim * jdim * sizeof(double); bytes += 2 * jdim * jdim * jdim * sizeof(std::complex<double>); bytes += 2 * jdim * jdim * jdim * sizeof(double); bytes += jdim * jdim * jdim * 3 * sizeof(std::complex<double>); bytes += jdim * jdim * jdim * 3 * sizeof(double); bytes += ncoeff * sizeof(double); bytes += jdim * jdim * jdim * jdim * jdim * sizeof(std::complex<double>); return bytes; } Loading
src/KOKKOS/pair_snap_kokkos.h +1 −0 Original line number Diff line number Diff line Loading @@ -48,6 +48,7 @@ public: void coeff(int, char**); void init_style(); void compute(int, int); double memory_usage(); template<int NEIGHFLAG, int EVFLAG> KOKKOS_INLINE_FUNCTION Loading
src/KOKKOS/pair_snap_kokkos_impl.h +19 −0 Original line number Diff line number Diff line Loading @@ -615,3 +615,22 @@ void PairSNAPKokkos<DeviceType>::v_tally_xyz(EV_FLOAT &ev, const int &i, const i v_vatom(j,5) += 0.5*v5; } } /* ---------------------------------------------------------------------- memory usage ------------------------------------------------------------------------- */ template<class DeviceType> double PairSNAPKokkos<DeviceType>::memory_usage() { double bytes = Pair::memory_usage(); int n = atom->ntypes+1; bytes += n*n*sizeof(int); bytes += n*n*sizeof(double); bytes += 3*nmax*sizeof(double); bytes += nmax*sizeof(int); bytes += (2*ncoeffall)*sizeof(double); bytes += (ncoeff*3)*sizeof(double); bytes += snaKK.memory_usage(); return bytes; }
src/KOKKOS/sna_kokkos.h +2 −0 Original line number Diff line number Diff line Loading @@ -65,6 +65,8 @@ inline inline T_INT size_thread_scratch_arrays(); double memory_usage(); int ncoeff; // functions for bispectrum coefficients Loading
src/KOKKOS/sna_kokkos_impl.h +18 −0 Original line number Diff line number Diff line Loading @@ -1269,3 +1269,21 @@ double SNAKokkos<DeviceType>::compute_dsfac(double r, double rcut) return 0.0; } /* ---------------------------------------------------------------------- memory usage of arrays ------------------------------------------------------------------------- */ template<class DeviceType> double SNAKokkos<DeviceType>::memory_usage() { int jdim = twojmax + 1; double bytes; bytes = jdim * jdim * jdim * jdim * jdim * sizeof(double); bytes += 2 * jdim * jdim * jdim * sizeof(std::complex<double>); bytes += 2 * jdim * jdim * jdim * sizeof(double); bytes += jdim * jdim * jdim * 3 * sizeof(std::complex<double>); bytes += jdim * jdim * jdim * 3 * sizeof(double); bytes += ncoeff * sizeof(double); bytes += jdim * jdim * jdim * jdim * jdim * sizeof(std::complex<double>); return bytes; }
