change pair style airebo/intel to compile with -DLAMMPS_BIGBIG (cec22dda) · Commits · 郑智淋 / lammps

src/USER-INTEL/pair_airebo_intel.cpp

+15 −15

Original line number	Diff line number	Diff line
		@@ -127,7 +127,7 @@ struct KernelArgsAIREBOT {
		struct NeighListAIREBO neigh_rebo;
		PairAIREBOIntelParam<flt_t,acc_t> params;
		struct AtomAIREBOT<flt_t> * x; /* num_all */
		int * tag; /* num_all */
		tagint * tag; /* num_all */
		flt_t * nC, * nH; /* num_all */
		int * map; /* num_types+1 */
		struct ResultForceT<acc_t> * result_f; /* num_all */
		@@ -399,7 +399,7 @@ void PairAIREBOIntel::eval(
		const int * _noalias const numneigh = list->numneigh;
		const int * _noalias const cnumneigh = buffers->cnumneigh(list);
		const int * _noalias const firstneigh = buffers->firstneigh(list);
		int * const tag = atom->tag;
		tagint * const tag = atom->tag;

		const int ntypes = atom->ntypes + 1;
		const int eatom = this->eflag_atom;
		@@ -1912,10 +1912,10 @@ template<typename flt_t, typename acc_t>
		void ref_torsion(KernelArgsAIREBOT<flt_t,acc_t> * ka) {
		AtomAIREBOT<flt_t> * x = ka->x;
		int * map = ka->map;
		int * tag = ka->tag;
		tagint * tag = ka->tag;
		for (int ii = ka->frebo_from_atom; ii < ka->frebo_to_atom; ii++) {
		int i = ii;
		int itag = tag[i];
		tagint itag = tag[i];
		int itype = map[x[i].w];
		if (itype != 0) continue;
		flt_t xtmp = x[i].x;
		@@ -1925,7 +1925,7 @@ void ref_torsion(KernelArgsAIREBOT<flt_t,acc_t> * ka) {
		int jnum = ka->neigh_rebo.num[i];
		for (int jj = 0; jj < jnum; jj++) {
		int j = REBO_neighs_i[jj];
		int jtag = tag[j];
		tagint jtag = tag[j];

		if (itag > jtag) {
		if (((itag+jtag) & 1) == 0) continue;
		@@ -2039,9 +2039,9 @@ void ref_frebo_single_interaction(KernelArgsAIREBOT<flt_t,acc_t> * ka, int i,
		template<typename flt_t, typename acc_t>
		inline void ref_frebo_single_atom(KernelArgsAIREBOT<flt_t,acc_t> * ka, int i) {
		AtomAIREBOT<flt_t> * x = ka->x;
		int * tag = ka->tag;
		tagint * tag = ka->tag;
		int jj;
		int itag = tag[i];
		tagint itag = tag[i];
		flt_t x_i = x[i].x;
		flt_t y_i = x[i].y;
		flt_t z_i = x[i].z;
		@@ -2049,7 +2049,7 @@ inline void ref_frebo_single_atom(KernelArgsAIREBOT<flt_t,acc_t> * ka, int i) {
		int jnum = ka->neigh_rebo.num[i];
		for (jj = 0; jj < jnum; jj++) {
		int j = neighs[jj];
		int jtag = tag[j];
		tagint jtag = tag[j];
		if (itag > jtag) {
		if (((itag + jtag) & 1) == 0)
		continue;
		@@ -2165,9 +2165,9 @@ template<typename flt_t, typename acc_t>
		void ref_lennard_jones_single_atom(KernelArgsAIREBOT<flt_t,acc_t> * ka, int i,
		int morseflag) {
		AtomAIREBOT<flt_t> * x = ka->x;
		int * tag = ka->tag;
		tagint * tag = ka->tag;
		int jj;
		int itag = tag[i];
		tagint itag = tag[i];
		int * neighs = ka->neigh_lmp.entries + ka->neigh_lmp.offset[i];
		int jnum = ka->neigh_lmp.num_half[i];
		for (jj = 0; jj < jnum; jj++) {
		@@ -3640,7 +3640,7 @@ static void aut_frebo_batch_of_kind(KernelArgsAIREBOT<flt_t,acc_t> * ka,
		int * i_buf, int * j_buf) {
		{ // jump-scope for exceed_limits
		AtomAIREBOT<flt_t> * x = ka->x;
		int * tag = ka->tag;
		tagint * tag = ka->tag;
		int * map = ka->map;
		ResultForceT<acc_t> * result_f = ka->result_f;
		flt_t rcminij = ka->params.rcmin[itype][jtype];
		@@ -3847,13 +3847,13 @@ exceed_limits:
		*/
		static void aut_frebo(KernelArgsAIREBOT<flt_t,acc_t> * ka, int torflag) {
		AtomAIREBOT<flt_t> * _noalias x = ka->x;
		int * _noalias tag = ka->tag;
		tagint * _noalias tag = ka->tag;
		int * _noalias map = ka->map;
		int i_buf[2][2][fvec::VL];
		int j_buf[2][2][fvec::VL];
		int n_buf[2][2] = {0};
		for (int i = ka->frebo_from_atom; i < ka->frebo_to_atom; i++) {
		int itag = tag[i];
		tagint itag = tag[i];
		int itype = map[x[i].w];
		flt_t x_i = x[i].x;
		flt_t y_i = x[i].y;
		@@ -3862,7 +3862,7 @@ static void aut_frebo(KernelArgsAIREBOT<flt_t,acc_t> * ka, int torflag) {
		int jnum = ka->neigh_rebo.num[i];
		for (int jj = 0; jj < jnum; jj++) {
		int j = neighs[jj];
		int jtag = tag[j];
		tagint jtag = tag[j];
		if (itag > jtag) {
		if (((itag + jtag) & 1) == 0)
		continue;
		@@ -4490,7 +4490,7 @@ exceed_limits:
		template<int MORSEFLAG>
		static void aut_lennard_jones(KernelArgsAIREBOT<flt_t,acc_t> * ka) {
		AtomAIREBOT<flt_t> * x = ka->x;
		int * tag = ka->tag;
		tagint * tag = ka->tag;
		int * map = ka->map;
		ResultForceT<acc_t> * result_f = ka->result_f;
		ivec c_i1 = ivec::set1(1);

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