Fixing Kokkos bugs (34785af4) · Commits · 郑智淋 / lammps

src/KOKKOS/pair_kokkos.h

+14 −14

Original line number	Diff line number	Diff line
		@@ -246,8 +246,8 @@ struct PairComputeFunctor {
		if (EFLAG) {
		if (c.eflag_atom) {
		const E_FLOAT epairhalf = 0.5 * epair;
		if (NEWTON_PAIR \|\| i < c.nlocal) eatom[i] += epairhalf;
		if ((NEWTON_PAIR \|\| j < c.nlocal) && NEIGHFLAG != FULL) eatom[j] += epairhalf;
		if (NEWTON_PAIR \|\| i < c.nlocal) c.d_eatom[i] += epairhalf;
		if ((NEWTON_PAIR \|\| j < c.nlocal) && NEIGHFLAG != FULL) c.d_eatom[j] += epairhalf;
		}
		}

		@@ -298,20 +298,20 @@ struct PairComputeFunctor {

		if (c.vflag_atom) {
		if (NEWTON_PAIR \|\| i < c.nlocal) {
		vatom(i,0) += 0.5*v0;
		vatom(i,1) += 0.5*v1;
		vatom(i,2) += 0.5*v2;
		vatom(i,3) += 0.5*v3;
		vatom(i,4) += 0.5*v4;
		vatom(i,5) += 0.5*v5;
		c.d_vatom(i,0) += 0.5*v0;
		c.d_vatom(i,1) += 0.5*v1;
		c.d_vatom(i,2) += 0.5*v2;
		c.d_vatom(i,3) += 0.5*v3;
		c.d_vatom(i,4) += 0.5*v4;
		c.d_vatom(i,5) += 0.5*v5;
		}
		if ((NEWTON_PAIR \|\| j < c.nlocal) && NEIGHFLAG != FULL) {
		vatom(j,0) += 0.5*v0;
		vatom(j,1) += 0.5*v1;
		vatom(j,2) += 0.5*v2;
		vatom(j,3) += 0.5*v3;
		vatom(j,4) += 0.5*v4;
		vatom(j,5) += 0.5*v5;
		c.d_vatom(j,0) += 0.5*v0;
		c.d_vatom(j,1) += 0.5*v1;
		c.d_vatom(j,2) += 0.5*v2;
		c.d_vatom(j,3) += 0.5*v3;
		c.d_vatom(j,4) += 0.5*v4;
		c.d_vatom(j,5) += 0.5*v5;
		}
		}
		}

src/KOKKOS/pair_lj_cut_kokkos.cpp

+28 −1

Original line number	Diff line number	Diff line
		@@ -57,8 +57,12 @@ template<class DeviceType>
		PairLJCutKokkos<DeviceType>::~PairLJCutKokkos()
		{
		if (allocated) {
		memory->destroy_kokkos(k_eatom,eatom);
		memory->destroy_kokkos(k_vatom,vatom);
		k_cutsq = DAT::tdual_ffloat_2d();
		memory->sfree(cutsq);
		eatom = NULL;
		vatom = NULL;
		cutsq = NULL;
		}
		}
		@@ -88,6 +92,19 @@ void PairLJCutKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
		if (eflag \|\| vflag) ev_setup(eflag,vflag);
		else evflag = vflag_fdotr = 0;

		// reallocate per-atom arrays if necessary

		if (eflag_atom) {
		memory->destroy_kokkos(k_eatom,eatom);
		memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
		d_eatom = k_eatom.view<DeviceType>();
		}
		if (vflag_atom) {
		memory->destroy_kokkos(k_vatom,vatom);
		memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
		d_vatom = k_vatom.view<DeviceType>();
		}

		atomKK->sync(execution_space,datamask_read);
		k_cutsq.template sync<DeviceType>();
		k_params.template sync<DeviceType>();
		@@ -112,7 +129,7 @@ void PairLJCutKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
		EV_FLOAT ev = pair_compute<PairLJCutKokkos<DeviceType>,void >(this,(NeighListKokkos<DeviceType>*)list);
		DeviceType::fence();

		if (eflag) eng_vdwl += ev.evdwl;
		if (eflag_global) eng_vdwl += ev.evdwl;
		if (vflag_global) {
		virial[0] += ev.v[0];
		virial[1] += ev.v[1];
		@@ -123,6 +140,16 @@ void PairLJCutKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
		}

		if (vflag_fdotr) pair_virial_fdotr_compute(this);

		if (eflag_atom) {
		k_eatom.template modify<DeviceType>();
		k_eatom.template sync<LMPHostType>();
		}

		if (vflag_atom) {
		k_vatom.template modify<DeviceType>();
		k_vatom.template sync<LMPHostType>();
		}
		}

		template<class DeviceType>

src/KOKKOS/pair_lj_cut_kokkos.h

+3 −0

Original line number	Diff line number	Diff line
		@@ -77,6 +77,9 @@ class PairLJCutKokkos : public PairLJCut {
		typename ArrayTypes<DeviceType>::t_x_array c_x;
		typename ArrayTypes<DeviceType>::t_f_array f;
		typename ArrayTypes<DeviceType>::t_int_1d_randomread type;

		DAT::tdual_efloat_1d k_eatom;
		DAT::tdual_virial_array k_vatom;
		typename ArrayTypes<DeviceType>::t_efloat_1d d_eatom;
		typename ArrayTypes<DeviceType>::t_virial_array d_vatom;
		typename ArrayTypes<DeviceType>::t_tagint_1d tag;

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