Merge branch 'reax_dup' of ssh://github.com/stanmoore1/lammps into reax_dup (cdd85b07) · Commits · 郑智淋 / lammps

src/KOKKOS/fix_qeq_reax_kokkos.cpp

+28 −8

Original line number	Diff line number	Diff line
		@@ -487,8 +487,13 @@ void FixQEqReaxKokkos<DeviceType>::cg_solve1()
		Kokkos::parallel_for(inum,sparse12_functor);
		if (neighflag != FULL) {
		Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType,TagZeroQGhosts>(nlocal,nlocal+atom->nghost),*this);
		if (neighflag == HALF) {
		FixQEqReaxKokkosSparse13Functor<DeviceType,HALF> sparse13_functor(this);
		Kokkos::parallel_for(inum,sparse13_functor);
		} else if (neighflag == HALFTHREAD) {
		FixQEqReaxKokkosSparse13Functor<DeviceType,HALFTHREAD> sparse13_functor(this);
		Kokkos::parallel_for(inum,sparse13_functor);
		}
		if (need_dup)
		if (need_dup)
		Kokkos::Experimental::contribute(d_o, dup_o);
		@@ -541,8 +546,13 @@ void FixQEqReaxKokkos<DeviceType>::cg_solve1()
		Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType,TagZeroQGhosts>(nlocal,nlocal+atom->nghost),*this);
		if (need_dup)
		dup_o.reset_except(d_o);
		if (neighflag == HALF) {
		FixQEqReaxKokkosSparse23Functor<DeviceType,HALF> sparse23_functor(this);
		Kokkos::parallel_for(inum,sparse23_functor);
		} else if (neighflag == HALFTHREAD) {
		FixQEqReaxKokkosSparse23Functor<DeviceType,HALFTHREAD> sparse23_functor(this);
		Kokkos::parallel_for(inum,sparse23_functor);
		}
		if (need_dup)
		if (need_dup)
		Kokkos::Experimental::contribute(d_o, dup_o);
		@@ -616,8 +626,13 @@ void FixQEqReaxKokkos<DeviceType>::cg_solve2()
		Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType,TagZeroQGhosts>(nlocal,nlocal+atom->nghost),*this);
		if (need_dup)
		dup_o.reset_except(d_o);
		if (neighflag == HALF) {
		FixQEqReaxKokkosSparse33Functor<DeviceType,HALF> sparse33_functor(this);
		Kokkos::parallel_for(inum,sparse33_functor);
		} else if (neighflag == HALFTHREAD) {
		FixQEqReaxKokkosSparse33Functor<DeviceType,HALFTHREAD> sparse33_functor(this);
		Kokkos::parallel_for(inum,sparse33_functor);
		}
		if (need_dup)
		if (need_dup)
		Kokkos::Experimental::contribute(d_o, dup_o);
		@@ -670,8 +685,13 @@ void FixQEqReaxKokkos<DeviceType>::cg_solve2()
		Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType,TagZeroQGhosts>(nlocal,nlocal+atom->nghost),*this);
		if (need_dup)
		dup_o.reset_except(d_o);
		if (neighflag == HALF) {
		FixQEqReaxKokkosSparse23Functor<DeviceType,HALF> sparse23_functor(this);
		Kokkos::parallel_for(inum,sparse23_functor);
		} else if (neighflag == HALFTHREAD) {
		FixQEqReaxKokkosSparse23Functor<DeviceType,HALFTHREAD> sparse23_functor(this);
		Kokkos::parallel_for(inum,sparse23_functor);
		}
		if (need_dup)
		if (need_dup)
		Kokkos::Experimental::contribute(d_o, dup_o);

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