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Small tweaks

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This commit is contained in:
Stan Moore
2022-05-04 11:18:10 -04:00
parent 4ef8ca091d
commit ed0ee913e1
3 changed files with 9 additions and 8 deletions
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12
src/KOKKOS/pair_adp_kokkos.cpp
View File

@ -55,10 +55,10 @@ PairADPKokkos<DeviceType>::PairADPKokkos(LAMMPS *lmp) : PairADP(lmp)
template<class DeviceType>
PairADPKokkos<DeviceType>::~PairADPKokkos()
{
if (!copymode) {
memoryKK->destroy_kokkos(k_eatom,eatom);
memoryKK->destroy_kokkos(k_vatom,vatom);
}
if (copymode) return;
memoryKK->destroy_kokkos(k_eatom,eatom);
memoryKK->destroy_kokkos(k_vatom,vatom);
}
/* ---------------------------------------------------------------------- */
@ -1057,7 +1057,7 @@ void PairADPKokkos<DeviceType>::operator()(TagPairADPKernelC<NEIGHFLAG,NEWTON_PA
ev.evdwl += (((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD)&&(NEWTON_PAIR||(j<nlocal)))?1.0:0.5)*phi;
}
if (vflag_either || eflag_atom) this->template ev_tally<NEIGHFLAG,NEWTON_PAIR>(ev,i,j,phi,fx,fy,fz,delx,dely,delz);
if (vflag_either || eflag_atom) this->template ev_tally_xyz<NEIGHFLAG,NEWTON_PAIR>(ev,i,j,phi,fx,fy,fz,delx,dely,delz);
}
}
@ -1081,7 +1081,7 @@ void PairADPKokkos<DeviceType>::operator()(TagPairADPKernelC<NEIGHFLAG,NEWTON_PA
template<class DeviceType>
template<int NEIGHFLAG, int NEWTON_PAIR>
KOKKOS_INLINE_FUNCTION
void PairADPKokkos<DeviceType>::ev_tally(EV_FLOAT &ev, const int &i, const int &j,
void PairADPKokkos<DeviceType>::ev_tally_xyz(EV_FLOAT &ev, const int &i, const int &j,
const F_FLOAT &epair, const F_FLOAT &fx, const F_FLOAT &fy, const F_FLOAT &fz, const F_FLOAT &delx,
const F_FLOAT &dely, const F_FLOAT &delz) const
{

2
src/KOKKOS/pair_adp_kokkos.h
View File

@ -105,7 +105,7 @@ class PairADPKokkos : public PairADP, public KokkosBase
template<int NEIGHFLAG, int NEWTON_PAIR>
KOKKOS_INLINE_FUNCTION
void ev_tally(EV_FLOAT &ev, const int &i, const int &j,
void ev_tally_xyz(EV_FLOAT &ev, const int &i, const int &j,
const F_FLOAT &epair, const F_FLOAT &fx, const F_FLOAT &fy, const F_FLOAT &fz, const F_FLOAT &delx,
const F_FLOAT &dely, const F_FLOAT &delz) const;

3
src/MANYBODY/pair_adp.cpp
View File

@ -76,7 +76,8 @@ PairADP::PairADP(LAMMPS *lmp) : Pair(lmp)
PairADP::~PairADP()
{
if(copymode) return;
if (copymode) return;
memory->destroy(rho);
memory->destroy(fp);
memory->destroy(mu);