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change pair style airebo/intel to compile with -DLAMMPS_BIGBIG

This commit is contained in:
Axel Kohlmeyer 2017-12-13 16:20:49 -05:00
parent 9a71efc5d5
commit cec22dda92
1 changed files with 15 additions and 15 deletions
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30
src/USER-INTEL/pair_airebo_intel.cpp
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@ -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);