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Small tweaks

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This commit is contained in:
Stan Moore
2022-04-14 13:16:44 -06:00
parent 30914a73fb
commit c5565a4e02
5 changed files with 5 additions and 70 deletions
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58
src/KOKKOS/pair_sw_kokkos.cpp
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@ -202,6 +202,7 @@ template<class DeviceType>
KOKKOS_INLINE_FUNCTION
void PairSWKokkos<DeviceType>::operator()(TagPairSWComputeShortNeigh, 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);
@ -211,13 +212,15 @@ void PairSWKokkos<DeviceType>::operator()(TagPairSWComputeShortNeigh, const int&
for (int jj = 0; jj < jnum; jj++) {
int j = d_neighbors(i,jj);
j &= NEIGHMASK;
const int jtype = d_map[type[j]];
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 = delx*delx + dely*dely + delz*delz;
if (rsq < cutmax*cutmax) {
const int ijparam = d_elem3param(itype,jtype,jtype);
if (rsq < d_params[ijparam].cutsq) {
d_neighbors_short(ii,inside) = j;
inside++;
}
@ -258,7 +261,6 @@ void PairSWKokkos<DeviceType>::operator()(TagPairSWCompute<NEIGHFLAG,EVFLAG>, co
for (int jj = 0; jj < jnum; jj++) {
int j = d_neighbors_short(ii,jj);
j &= NEIGHMASK;
const tagint jtag = tag[j];
if (itag > jtag) {
@ -279,7 +281,6 @@ void PairSWKokkos<DeviceType>::operator()(TagPairSWCompute<NEIGHFLAG,EVFLAG>, co
const F_FLOAT rsq = delx*delx + dely*dely + delz*delz;
const int ijparam = d_elem3param(itype,jtype,jtype);
if (rsq >= d_params[ijparam].cutsq) continue;
twobody(d_params[ijparam],rsq,fpair,eflag,evdwl);
@ -300,14 +301,12 @@ void PairSWKokkos<DeviceType>::operator()(TagPairSWCompute<NEIGHFLAG,EVFLAG>, co
for (int jj = 0; jj < jnumm1; jj++) {
int j = d_neighbors_short(ii,jj);
j &= NEIGHMASK;
const int jtype = d_map[type[j]];
const int ijparam = d_elem3param(itype,jtype,jtype);
delr1[0] = x(j,0) - xtmp;
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].cutsq) continue;
F_FLOAT fxtmpj = 0.0;
F_FLOAT fytmpj = 0.0;
@ -315,7 +314,6 @@ void PairSWKokkos<DeviceType>::operator()(TagPairSWCompute<NEIGHFLAG,EVFLAG>, co
for (int kk = jj+1; kk < jnum; kk++) {
int k = d_neighbors_short(ii,kk);
k &= NEIGHMASK;
const int ktype = d_map[type[k]];
const int ikparam = d_elem3param(itype,ktype,ktype);
const int ijkparam = d_elem3param(itype,jtype,ktype);
@ -325,8 +323,6 @@ void PairSWKokkos<DeviceType>::operator()(TagPairSWCompute<NEIGHFLAG,EVFLAG>, co
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].cutsq) continue;
threebody_kk(d_params[ijparam],d_params[ikparam],d_params[ijkparam],
rsq1,rsq2,delr1,delr2,fj,fk,eflag,evdwl);
@ -526,52 +522,6 @@ void PairSWKokkos<DeviceType>::threebody_kk(const Param& paramij, const Param& p
/* ---------------------------------------------------------------------- */
template<class DeviceType>
KOKKOS_INLINE_FUNCTION
void PairSWKokkos<DeviceType>::threebodyj(const Param& paramij, const Param& paramik, const Param& paramijk,
const F_FLOAT& rsq1, const F_FLOAT& rsq2, F_FLOAT *delr1, F_FLOAT *delr2, F_FLOAT *fj) const
{
F_FLOAT r1,rinvsq1,rainv1,gsrainv1,gsrainvsq1,expgsrainv1;
F_FLOAT r2, rainv2, gsrainv2, expgsrainv2;
F_FLOAT rinv12,cs,delcs,delcssq,facexp,facrad,frad1;
F_FLOAT facang,facang12,csfacang,csfac1;
r1 = sqrt(rsq1);
rinvsq1 = 1.0/rsq1;
rainv1 = 1.0/(r1 - paramij.cut);
gsrainv1 = paramij.sigma_gamma * rainv1;
gsrainvsq1 = gsrainv1*rainv1/r1;
expgsrainv1 = exp(gsrainv1);
r2 = sqrt(rsq2);
rainv2 = 1.0/(r2 - paramik.cut);
gsrainv2 = paramik.sigma_gamma * rainv2;
expgsrainv2 = exp(gsrainv2);
rinv12 = 1.0/(r1*r2);
cs = (delr1[0]*delr2[0] + delr1[1]*delr2[1] + delr1[2]*delr2[2]) * rinv12;
delcs = cs - paramijk.costheta;
delcssq = delcs*delcs;
facexp = expgsrainv1*expgsrainv2;
// facrad = sqrt(paramij.lambda_epsilon*paramik.lambda_epsilon) *
// facexp*delcssq;
facrad = paramijk.lambda_epsilon * facexp*delcssq;
frad1 = facrad*gsrainvsq1;
facang = paramijk.lambda_epsilon2 * facexp*delcs;
facang12 = rinv12*facang;
csfacang = cs*facang;
csfac1 = rinvsq1*csfacang;
fj[0] = delr1[0]*(frad1+csfac1)-delr2[0]*facang12;
fj[1] = delr1[1]*(frad1+csfac1)-delr2[1]*facang12;
fj[2] = delr1[2]*(frad1+csfac1)-delr2[2]*facang12;
}
/* ---------------------------------------------------------------------- */
template<class DeviceType>
template<int NEIGHFLAG>
KOKKOS_INLINE_FUNCTION

4
src/KOKKOS/pair_sw_kokkos.h
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@ -99,10 +99,6 @@ class PairSWKokkos : public PairSW {
void threebody_kk(const Param&, const Param&, const Param&, const F_FLOAT&, const F_FLOAT&, F_FLOAT *, F_FLOAT *,
F_FLOAT *, F_FLOAT *, const int&, F_FLOAT&) const;
KOKKOS_INLINE_FUNCTION
void threebodyj(const Param&, const Param&, const Param&, const F_FLOAT&, const F_FLOAT&, F_FLOAT *, F_FLOAT *,
F_FLOAT *) const;
typename AT::t_x_array_randomread x;
typename AT::t_f_array f;
typename AT::t_tagint_1d tag;

3
src/KOKKOS/pair_tersoff_kokkos.cpp
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@ -343,7 +343,6 @@ void PairTersoffKokkos<DeviceType>::operator()(TagPairTersoffCompute<NEIGHFLAG,E
for (int jj = 0; jj < jnum; jj++) {
int j = d_neighbors_short(ii,jj);
j &= NEIGHMASK;
const int jtype = d_map(type(j));
const F_FLOAT delx1 = xtmp - x(j,0);
@ -360,7 +359,6 @@ void PairTersoffKokkos<DeviceType>::operator()(TagPairTersoffCompute<NEIGHFLAG,E
for (int kk = 0; kk < jnum; kk++) {
if (jj == kk) continue;
int k = d_neighbors_short(ii,kk);
k &= NEIGHMASK;
const int ktype = d_map(type(k));
const F_FLOAT delx2 = xtmp - x(k,0);
@ -402,7 +400,6 @@ void PairTersoffKokkos<DeviceType>::operator()(TagPairTersoffCompute<NEIGHFLAG,E
for (int kk = 0; kk < jnum; kk++) {
if (jj == kk) continue;
int k = d_neighbors_short(ii,kk);
k &= NEIGHMASK;
const int ktype = d_map(type(k));
const F_FLOAT delx2 = xtmp - x(k,0);

4
src/KOKKOS/pair_tersoff_mod_kokkos.cpp
View File

@ -331,7 +331,6 @@ void PairTersoffMODKokkos<DeviceType>::operator()(TagPairTersoffMODCompute<NEIGH
for (int jj = 0; jj < jnum; jj++) {
int j = d_neighbors_short(ii,jj);
j &= NEIGHMASK;
const int jtype = d_map(type(j));
const tagint jtag = tag(j);
@ -379,7 +378,6 @@ void PairTersoffMODKokkos<DeviceType>::operator()(TagPairTersoffMODCompute<NEIGH
for (int jj = 0; jj < jnum; jj++) {
int j = d_neighbors_short(ii,jj);
j &= NEIGHMASK;
const int jtype = d_map(type(j));
const F_FLOAT delx1 = xtmp - x(j,0);
@ -396,7 +394,6 @@ void PairTersoffMODKokkos<DeviceType>::operator()(TagPairTersoffMODCompute<NEIGH
for (int kk = 0; kk < jnum; kk++) {
if (jj == kk) continue;
int k = d_neighbors_short(ii,kk);
k &= NEIGHMASK;
const int ktype = d_map(type(k));
const F_FLOAT delx2 = xtmp - x(k,0);
@ -438,7 +435,6 @@ void PairTersoffMODKokkos<DeviceType>::operator()(TagPairTersoffMODCompute<NEIGH
for (int kk = 0; kk < jnum; kk++) {
if (jj == kk) continue;
int k = d_neighbors_short(ii,kk);
k &= NEIGHMASK;
const int ktype = d_map(type(k));
const F_FLOAT delx2 = xtmp - x(k,0);

6
src/KOKKOS/pair_tersoff_zbl_kokkos.cpp
View File

@ -85,7 +85,7 @@ PairTersoffZBLKokkos<DeviceType>::~PairTersoffZBLKokkos()
template<class DeviceType>
void PairTersoffZBLKokkos<DeviceType>::coeff(int narg, char **arg)
{
PairTersoff::coeff(narg,arg);
PairTersoffZBL::coeff(narg,arg);
// sync map
@ -344,7 +344,6 @@ void PairTersoffZBLKokkos<DeviceType>::operator()(TagPairTersoffZBLCompute<NEIGH
for (int jj = 0; jj < jnum; jj++) {
int j = d_neighbors_short(ii,jj);
j &= NEIGHMASK;
const int jtype = d_map(type(j));
const tagint jtag = tag(j);
@ -422,7 +421,6 @@ void PairTersoffZBLKokkos<DeviceType>::operator()(TagPairTersoffZBLCompute<NEIGH
for (int jj = 0; jj < jnum; jj++) {
int j = d_neighbors_short(ii,jj);
j &= NEIGHMASK;
const int jtype = d_map(type(j));
const F_FLOAT delx1 = xtmp - x(j,0);
@ -439,7 +437,6 @@ void PairTersoffZBLKokkos<DeviceType>::operator()(TagPairTersoffZBLCompute<NEIGH
for (int kk = 0; kk < jnum; kk++) {
if (jj == kk) continue;
int k = d_neighbors_short(ii,kk);
k &= NEIGHMASK;
const int ktype = d_map(type(k));
const F_FLOAT delx2 = xtmp - x(k,0);
@ -481,7 +478,6 @@ void PairTersoffZBLKokkos<DeviceType>::operator()(TagPairTersoffZBLCompute<NEIGH
for (int kk = 0; kk < jnum; kk++) {
if (jj == kk) continue;
int k = d_neighbors_short(ii,kk);
k &= NEIGHMASK;
const int ktype = d_map(type(k));
const F_FLOAT delx2 = xtmp - x(k,0);