fix allocation regressions in PairTableKokkos (7cff3436) · Commits · 郑智淋 / lammps

src/KOKKOS/pair_table_kokkos.cpp

+10 −1

Original line number	Diff line number	Diff line
		@@ -54,6 +54,7 @@ PairTableKokkos<DeviceType>::~PairTableKokkos()
		{
		delete h_table;
		delete d_table;
		copymode = true; //prevents base class destructor from running
		}

		/* ---------------------------------------------------------------------- */
		@@ -345,10 +346,18 @@ void PairTableKokkos<DeviceType>::create_kokkos_tables()
		template<class DeviceType>
		void PairTableKokkos<DeviceType>::allocate()
		{
		PairTable::allocate();
		allocated = 1;
		const int nt = atom->ntypes + 1;

		memory->create(setflag,nt,nt,"pair:setflag");
		memory->create_kokkos(d_table->cutsq,h_table->cutsq,cutsq,nt,nt,"pair:cutsq");
		memory->create_kokkos(d_table->tabindex,h_table->tabindex,tabindex,nt,nt,"pair:tabindex");

		d_table_const.cutsq = d_table->cutsq;
		d_table_const.tabindex = d_table->tabindex;
		memset(&setflag[0][0],0,ntntsizeof(int));
		memset(&cutsq[0][0],0,ntntsizeof(double));
		memset(&tabindex[0][0],0,ntntsizeof(int));
		}

		/* ----------------------------------------------------------------------

+0 −9

Original line number	Diff line number	Diff line
		@@ -93,15 +93,6 @@ class PairTableKokkos : public PairTable {
		typename ArrayTypes<LMPHostType>::t_ffloat_2d rsq,drsq,e,de,f,df,e2,f2;
		};

		struct Table {
		int ninput,rflag,fpflag,match,ntablebits;
		int nshiftbits,nmask;
		double rlo,rhi,fplo,fphi,cut;
		double rfile,efile,*ffile;
		double e2file,f2file;
		double innersq,delta,invdelta,deltasq6;
		double rsq,drsq,e,de,f,df,e2,f2;
		};
		TableDeviceConst d_table_const;
		TableDevice* d_table;
		TableHost* h_table;