Fixed variable name to be more consistent with rest of code. (55d6f1a3) · Commits · 郑智淋 / lammps

src/KOKKOS/sna_kokkos_impl.h

+6 −6

Original line number	Diff line number	Diff line
		@@ -337,7 +337,7 @@ void SNAKokkos<DeviceType>::compute_ui(const typename Kokkos::TeamPolicy<DeviceT

		const double wj_local = wj(iatom, jnbor);
		const double rcut = rcutij(iatom, jnbor);
		const int jpos = element(iatom, jnbor);
		const int jelem = element(iatom, jnbor);

		const double rsq = x * x + y * y + z * z;
		const double r = sqrt(rsq);
		@@ -363,7 +363,7 @@ void SNAKokkos<DeviceType>::compute_ui(const typename Kokkos::TeamPolicy<DeviceT
		// so we can avoid all global memory reads
		Kokkos::single(Kokkos::PerThread(team), [=]() {
		buf1[0] = {1.,0.};
		Kokkos::atomic_add(&(ulisttot_re(0,jpos,iatom)), sfac);
		Kokkos::atomic_add(&(ulisttot_re(0,jelem,iatom)), sfac);
		});

		for (int j = 1; j <= twojmax; j++) {
		@@ -418,8 +418,8 @@ void SNAKokkos<DeviceType>::compute_ui(const typename Kokkos::TeamPolicy<DeviceT
		// back up into shared memory for next iter
		buf2[jju_shared_idx] = u_accum;

		Kokkos::atomic_add(&(ulisttot_re(jju_index,jpos,iatom)), sfac * u_accum.re);
		Kokkos::atomic_add(&(ulisttot_im(jju_index,jpos,iatom)), sfac * u_accum.im);
		Kokkos::atomic_add(&(ulisttot_re(jju_index,jelem,iatom)), sfac * u_accum.re);
		Kokkos::atomic_add(&(ulisttot_im(jju_index,jelem,iatom)), sfac * u_accum.im);

		// copy left side to right side with inversion symmetry VMK 4.4(2)
		// u[ma-j,mb-j] = (-1)^(ma-mb)*Conj([u[ma,mb))
		@@ -440,8 +440,8 @@ void SNAKokkos<DeviceType>::compute_ui(const typename Kokkos::TeamPolicy<DeviceT
		buf2[jju_shared_flip] = u_accum;

		// split re, im to get fully coalesced atomic add
		Kokkos::atomic_add(&(ulisttot_re(jjup_flip,jpos,iatom)), sfac * u_accum.re);
		Kokkos::atomic_add(&(ulisttot_im(jjup_flip,jpos,iatom)), sfac * u_accum.im);
		Kokkos::atomic_add(&(ulisttot_re(jjup_flip,jelem,iatom)), sfac * u_accum.re);
		Kokkos::atomic_add(&(ulisttot_im(jjup_flip,jelem,iatom)), sfac * u_accum.im);
		}
		});
		// In CUDA backend,

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