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Fixing small bug in Kokkos pair styles with long-range Coulombics 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13496 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
stamoor 2015-07-01 15:51:02 +00:00
parent 48445741dd
commit 721b312498
5 changed files with 5 additions and 5 deletions
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2
src/KOKKOS/pair_buck_coul_long_kokkos.cpp
View File

@ -259,7 +259,7 @@ KOKKOS_INLINE_FUNCTION
F_FLOAT PairBuckCoulLongKokkos<DeviceType>::
compute_ecoul(const F_FLOAT& rsq, const int& i, const int&j,
const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
if(Specialisation::DoTable) {
if(Specialisation::DoTable && rsq > tabinnersq) {
union_int_float_t rsq_lookup;
rsq_lookup.f = rsq;
const int itable = (rsq_lookup.i & ncoulmask) >> ncoulshiftbits;

2
src/KOKKOS/pair_coul_long_kokkos.cpp
View File

@ -213,7 +213,7 @@ KOKKOS_INLINE_FUNCTION
F_FLOAT PairCoulLongKokkos<DeviceType>::
compute_ecoul(const F_FLOAT& rsq, const int& i, const int&j,
const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
if(Specialisation::DoTable) {
if(Specialisation::DoTable && rsq > tabinnersq) {
union_int_float_t rsq_lookup;
rsq_lookup.f = rsq;
const int itable = (rsq_lookup.i & ncoulmask) >> ncoulshiftbits;

2
src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp
View File

@ -277,7 +277,7 @@ KOKKOS_INLINE_FUNCTION
F_FLOAT PairLJCharmmCoulLongKokkos<DeviceType>::
compute_ecoul(const F_FLOAT& rsq, const int& i, const int&j,
const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
if(Specialisation::DoTable) {
if(Specialisation::DoTable && rsq > tabinnersq) {
union_int_float_t rsq_lookup;
rsq_lookup.f = rsq;
const int itable = (rsq_lookup.i & ncoulmask) >> ncoulshiftbits;

2
src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp
View File

@ -249,7 +249,7 @@ KOKKOS_INLINE_FUNCTION
F_FLOAT PairLJClass2CoulLongKokkos<DeviceType>::
compute_ecoul(const F_FLOAT& rsq, const int& i, const int&j,
const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
if(Specialisation::DoTable) {
if(Specialisation::DoTable && rsq > tabinnersq) {
union_int_float_t rsq_lookup;
rsq_lookup.f = rsq;
const int itable = (rsq_lookup.i & ncoulmask) >> ncoulshiftbits;

2
src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp
View File

@ -240,7 +240,7 @@ KOKKOS_INLINE_FUNCTION
F_FLOAT PairLJCutCoulLongKokkos<DeviceType>::
compute_ecoul(const F_FLOAT& rsq, const int& i, const int&j,
const int& itype, const int& jtype, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const {
if(Specialisation::DoTable) {
if(Specialisation::DoTable && rsq > tabinnersq) {
union_int_float_t rsq_lookup;
rsq_lookup.f = rsq;
const int itable = (rsq_lookup.i & ncoulmask) >> ncoulshiftbits;