Updated SNAP in KOKKOS package so it compiles and runs (65b87fa2) · Commits · 郑智淋 / lammps

src/KOKKOS/pair_snap_kokkos_impl.h

+1 −17

Original line number	Diff line number	Diff line
		@@ -85,9 +85,6 @@ void PairSNAPKokkos<DeviceType>::init_style()
		if (force->newton_pair == 0)
		error->all(FLERR,"Pair style SNAP requires newton pair on");

		if (diagonalstyle != 3)
		error->all(FLERR,"Must use diagonal style = 3 with pair snap/kk");

		// irequest = neigh request made by parent class

		neighflag = lmp->kokkos->neighflag;
		@@ -343,23 +340,12 @@ void PairSNAPKokkos<DeviceType>::coeff(int narg, char **arg)
		Kokkos::deep_copy(d_coeffelem,h_coeffelem);
		Kokkos::deep_copy(d_map,h_map);

		// deallocate non-kokkos sna

		if (sna) {
		for (int tid = 0; tid<nthreads; tid++)
		delete sna[tid];
		delete [] sna;
		sna = NULL;
		}

		// allocate memory for per OpenMP thread data which
		// is wrapped into the sna class

		snaKK = SNAKokkos<DeviceType>(rfac0,twojmax,
		diagonalstyle,use_shared_arrays,
		rmin0,switchflag,bzeroflag);
		//if (!use_shared_arrays)
		snaKK.grow_rij(nmax);
		snaKK.grow_rij(0);
		snaKK.init();
		}

		@@ -667,8 +653,6 @@ double PairSNAPKokkos<DeviceType>::memory_usage()
		int n = atom->ntypes+1;
		bytes += nnsizeof(int);
		bytes += nnsizeof(double);
		bytes += 3nmaxsizeof(double);
		bytes += nmax*sizeof(int);
		bytes += (2ncoeffall)sizeof(double);
		bytes += (ncoeff3)sizeof(double);
		bytes += snaKK.memory_usage();

src/KOKKOS/sna_kokkos.h

+1 −7

Original line number	Diff line number	Diff line
		@@ -48,7 +48,7 @@ inline
		SNAKokkos(const SNAKokkos<DeviceType>& sna, const typename Kokkos::TeamPolicy<DeviceType>::member_type& team);

		inline
		SNAKokkos(double, int, int, int, double, int, int);
		SNAKokkos(double, int, double, int, int);

		KOKKOS_INLINE_FUNCTION
		~SNAKokkos();
		@@ -178,12 +178,6 @@ inline
		double, double, double, // compute_duidrj
		double, double, double, double, double);

		// if number of atoms are small use per atom arrays
		// for twojmax arrays, rij, inside, bvec
		// this will increase the memory footprint considerably,
		// but allows parallel filling and reuse of these arrays
		int use_shared_arrays;

		// Sets the style for the switching function
		// 0 = none
		// 1 = cosine

src/KOKKOS/sna_kokkos_impl.h

+42 −65

Original line number	Diff line number	Diff line
		@@ -27,19 +27,17 @@ static const double MY_PI = 3.14159265358979323846; // pi
		template<class DeviceType>
		inline
		SNAKokkos<DeviceType>::SNAKokkos(double rfac0_in,
		int twojmax_in, int diagonalstyle_in, int use_shared_arrays_in,
		int twojmax_in,
		double rmin0_in, int switch_flag_in, int bzero_flag_in)
		{
		wself = 1.0;

		use_shared_arrays = use_shared_arrays_in;
		rfac0 = rfac0_in;
		rmin0 = rmin0_in;
		switch_flag = switch_flag_in;
		bzero_flag = bzero_flag_in;

		twojmax = twojmax_in;
		diagonalstyle = diagonalstyle_in;

		ncoeff = compute_ncoeff();

		@@ -70,14 +68,12 @@ KOKKOS_INLINE_FUNCTION
		SNAKokkos<DeviceType>::SNAKokkos(const SNAKokkos<DeviceType>& sna, const typename Kokkos::TeamPolicy<DeviceType>::member_type& team) {
		wself = sna.wself;

		use_shared_arrays = sna.use_shared_arrays;
		rfac0 = sna.rfac0;
		rmin0 = sna.rmin0;
		switch_flag = sna.switch_flag;
		bzero_flag = sna.bzero_flag;

		twojmax = sna.twojmax;
		diagonalstyle = sna.diagonalstyle;

		ncoeff = sna.ncoeff;
		nmax = sna.nmax;
		@@ -104,7 +100,6 @@ template<class DeviceType>
		inline
		void SNAKokkos<DeviceType>::build_indexlist()
		{
		if(diagonalstyle == 3) {
		int idxj_count = 0;
		int idxj_full_count = 0;

		@@ -146,8 +141,6 @@ void SNAKokkos<DeviceType>::build_indexlist()
		Kokkos::deep_copy(idxj_full,h_idxj_full);

		}

		}
		/* ---------------------------------------------------------------------- */

		template<class DeviceType>
		@@ -1223,26 +1216,10 @@ int SNAKokkos<DeviceType>::compute_ncoeff()
		ncount = 0;

		for (int j1 = 0; j1 <= twojmax; j1++)
		if(diagonalstyle == 0) {
		for (int j2 = 0; j2 <= j1; j2++)
		for (int j = abs(j1 - j2);
		j <= MIN(twojmax, j1 + j2); j += 2)
		ncount++;
		} else if(diagonalstyle == 1) {
		int j2 = j1;

		for (int j = abs(j1 - j2);
		j <= MIN(twojmax, j1 + j2); j += 2)
		ncount++;
		} else if(diagonalstyle == 2) {
		ncount++;
		} else if(diagonalstyle == 3) {
		for (int j2 = 0; j2 <= j1; j2++)
		for (int j = abs(j1 - j2);
		j <= MIN(twojmax, j1 + j2); j += 2)
		if (j >= j1) ncount++;
		}

		return ncount;
		}

src/SNAP/sna.cpp

+0 −3

Original line number	Diff line number	Diff line
		@@ -1208,9 +1208,6 @@ double SNA::memory_usage()
		bytes += nmax * sizeof(double); // wj
		bytes += nmax * sizeof(double); // rcutij

		printf("SNAP Z list Memory Usage %d\n",idxz_max * sizeof(double) * 2);
		printf("SNAP CG list Memory Usage %d\n",idxcg_max * sizeof(double));

		return bytes;
		}
		/* ---------------------------------------------------------------------- */

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