Building correct shortlists and removed rsq test in force loops (d20b3209) · Commits · 郑智淋 / lammps

src/KOKKOS/pair_vashishta_kokkos.cpp

+8 −19

Original line number	Diff line number	Diff line
		@@ -201,6 +201,7 @@ template<class DeviceType>
		KOKKOS_INLINE_FUNCTION
		void PairVashishtaKokkos<DeviceType>::operator()(TagPairVashishtaComputeShortNeigh, const int& ii) const {
		const int i = d_ilist[ii];
		const int itype = d_map[type[i]];
		const X_FLOAT xtmp = x(i,0);
		const X_FLOAT ytmp = x(i,1);
		const X_FLOAT ztmp = x(i,2);
		@@ -211,18 +212,20 @@ void PairVashishtaKokkos<DeviceType>::operator()(TagPairVashishtaComputeShortNei
		for (int jj = 0; jj < jnum; jj++) {
		int j = d_neighbors(i,jj);
		j &= NEIGHMASK;
		const int jtype = d_map[type[j]];
		const int ijparam = d_elem2param(itype,jtype,jtype);

		const X_FLOAT delx = xtmp - x(j,0);
		const X_FLOAT dely = ytmp - x(j,1);
		const X_FLOAT delz = ztmp - x(j,2);
		const F_FLOAT rsq = delxdelx + delydely + delz*delz;

		if (rsq < cutmax*cutmax) {
		if (rsq < d_params[ijparam].cutsq) {
		d_neighbors_short_2body(i,inside_2body) = j;
		inside_2body++;
		}

		if (rsq < cutmax_3body*cutmax_3body) {
		if (rsq < d_params[ijparam].cutsq2) {
		d_neighbors_short_3body(i,inside_3body) = j;
		inside_3body++;
		}
		@@ -282,7 +285,6 @@ void PairVashishtaKokkos<DeviceType>::operator()(TagPairVashishtaComputeHalf<NEI
		const F_FLOAT rsq = delxdelx + delydely + delz*delz;

		const int ijparam = d_elem2param(itype,jtype,jtype);
		if (rsq >= d_params[ijparam].cutsq) continue;

		twobody(d_params[ijparam],rsq,fpair,eflag,evdwl);

		@@ -310,7 +312,6 @@ void PairVashishtaKokkos<DeviceType>::operator()(TagPairVashishtaComputeHalf<NEI
		delr1[1] = x(j,1) - ytmp;
		delr1[2] = x(j,2) - ztmp;
		const F_FLOAT rsq1 = delr1[0]delr1[0] + delr1[1]delr1[1] + delr1[2]*delr1[2];
		if (rsq1 >= d_params[ijparam].cutsq2) continue;

		F_FLOAT fxtmpj = 0.0;
		F_FLOAT fytmpj = 0.0;
		@@ -328,8 +329,6 @@ void PairVashishtaKokkos<DeviceType>::operator()(TagPairVashishtaComputeHalf<NEI
		delr2[2] = x(k,2) - ztmp;
		const F_FLOAT rsq2 = delr2[0]delr2[0] + delr2[1]delr2[1] + delr2[2]*delr2[2];

		if (rsq2 >= d_params[ikparam].cutsq2) continue;

		threebody(d_params[ijparam],d_params[ikparam],d_params[ijkparam],
		rsq1,rsq2,delr1,delr2,fj,fk,eflag,evdwl);

		@@ -408,8 +407,6 @@ void PairVashishtaKokkos<DeviceType>::operator()(TagPairVashishtaComputeFullA<NE

		const int ijparam = d_elem2param(itype,jtype,jtype);

		if (rsq >= d_params[ijparam].cutsq) continue;

		twobody(d_params[ijparam],rsq,fpair,eflag,evdwl);

		fxtmpi += delx*fpair;
		@@ -434,8 +431,6 @@ void PairVashishtaKokkos<DeviceType>::operator()(TagPairVashishtaComputeFullA<NE
		delr1[2] = x(j,2) - ztmp;
		const F_FLOAT rsq1 = delr1[0]delr1[0] + delr1[1]delr1[1] + delr1[2]*delr1[2];

		if (rsq1 >= d_params[ijparam].cutsq2) continue;

		for (int kk = jj+1; kk < jnumm1; kk++) {
		int k = d_neighbors_short_3body(i,kk);
		k &= NEIGHMASK;
		@@ -448,8 +443,6 @@ void PairVashishtaKokkos<DeviceType>::operator()(TagPairVashishtaComputeFullA<NE
		delr2[2] = x(k,2) - ztmp;
		const F_FLOAT rsq2 = delr2[0]delr2[0] + delr2[1]delr2[1] + delr2[2]*delr2[2];

		if (rsq2 >= d_params[ikparam].cutsq2) continue;

		threebody(d_params[ijparam],d_params[ikparam],d_params[ijkparam],
		rsq1,rsq2,delr1,delr2,fj,fk,eflag,evdwl);

		@@ -516,8 +509,6 @@ void PairVashishtaKokkos<DeviceType>::operator()(TagPairVashishtaComputeFullB<NE
		delr1[2] = ztmpi - ztmpj;
		const F_FLOAT rsq1 = delr1[0]delr1[0] + delr1[1]delr1[1] + delr1[2]*delr1[2];

		if (rsq1 >= d_params[jiparam].cutsq2) continue;

		const int j_jnum = d_numneigh_short_3body[j];

		for (int kk = 0; kk < j_jnum; kk++) {
		@@ -533,8 +524,6 @@ void PairVashishtaKokkos<DeviceType>::operator()(TagPairVashishtaComputeFullB<NE
		delr2[2] = x(k,2) - ztmpj;
		const F_FLOAT rsq2 = delr2[0]delr2[0] + delr2[1]delr2[1] + delr2[2]*delr2[2];

		if (rsq2 >= d_params[jkparam].cutsq2) continue;

		if (vflag_atom)
		threebody(d_params[jiparam],d_params[jkparam],d_params[jikparam],
		rsq1,rsq2,delr1,delr2,fj,fk,eflag,evdwl);

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