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Merging from master to 13Dec16 version

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This commit is contained in:
Stan Moore
2016-12-14 11:46:04 -07:00
parent d47c6b2761
commit 3e2cd6d265
8 changed files with 2 additions and 51 deletions
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1
src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp
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@ -317,7 +317,6 @@ void PairDPDfdtEnergyKokkos<DeviceType>::init_style()
if (neighflag == HALF || neighflag == HALFTHREAD) {
neighbor->requests[irequest]->full = 0;
neighbor->requests[irequest]->half = 1;
neighbor->requests[irequest]->full_cluster = 0;
} else {
error->all(FLERR,"Cannot use chosen neighbor list style with dpd/fdt/energy/kk");
}

2
src/KOKKOS/pair_exp6_rx_kokkos.cpp
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@ -87,12 +87,10 @@ void PairExp6rxKokkos<DeviceType>::init_style()
if (neighflag == FULL) {
neighbor->requests[irequest]->full = 1;
neighbor->requests[irequest]->half = 0;
neighbor->requests[irequest]->full_cluster = 0;
neighbor->requests[irequest]->ghost = 1;
} else if (neighflag == HALF || neighflag == HALFTHREAD) {
neighbor->requests[irequest]->full = 0;
neighbor->requests[irequest]->half = 1;
neighbor->requests[irequest]->full_cluster = 0;
neighbor->requests[irequest]->ghost = 1;
} else {
error->all(FLERR,"Cannot use chosen neighbor list style with reax/c/kk");

2
src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp
View File

@ -101,12 +101,10 @@ void PairMultiLucyRXKokkos<DeviceType>::init_style()
if (neighflag == FULL) {
neighbor->requests[irequest]->full = 1;
neighbor->requests[irequest]->half = 0;
neighbor->requests[irequest]->full_cluster = 0;
neighbor->requests[irequest]->ghost = 1;
} else if (neighflag == HALF || neighflag == HALFTHREAD) {
neighbor->requests[irequest]->full = 0;
neighbor->requests[irequest]->half = 1;
neighbor->requests[irequest]->full_cluster = 0;
neighbor->requests[irequest]->ghost = 1;
} else {
error->all(FLERR,"Cannot use chosen neighbor list style with reax/c/kk");

35
src/KOKKOS/pair_table_rx_kokkos.cpp
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@ -96,7 +96,7 @@ void PairTableRXKokkos<DeviceType>::compute_style(int eflag_in, int vflag_in)
eflag = eflag_in;
vflag = vflag_in;
if (neighflag == FULL || neighflag == FULLCLUSTER) no_virial_fdotr_compute = 1;
if (neighflag == FULL) no_virial_fdotr_compute = 1;
if (eflag || vflag) ev_setup(eflag,vflag);
@ -143,19 +143,6 @@ void PairTableRXKokkos<DeviceType>::compute_style(int eflag_in, int vflag_in)
f(this,(NeighListKokkos<DeviceType>*) list);
if (eflag || vflag) Kokkos::parallel_reduce(nlocal,f,ev);
else Kokkos::parallel_for(nlocal,f);
} else if (neighflag == FULLCLUSTER) {
typedef PairComputeFunctor<PairTableRXKokkos<DeviceType>,FULLCLUSTER,false,S_TableRXCompute<DeviceType,TABSTYLE> >
f_type;
f_type f(this,(NeighListKokkos<DeviceType>*) list);
#ifdef KOKKOS_HAVE_CUDA
const int teamsize = Kokkos::Impl::is_same<DeviceType, Kokkos::Cuda>::value ? 32 : 1;
#else
const int teamsize = 1;
#endif
const int nteams = (list->inum*+teamsize-1)/teamsize;
Kokkos::TeamPolicy<DeviceType> config(nteams,teamsize,NeighClusterSize);
if (eflag || vflag) Kokkos::parallel_reduce(config,f,ev);
else Kokkos::parallel_for(config,f);
}
} else {
if (neighflag == FULL) {
@ -178,19 +165,6 @@ void PairTableRXKokkos<DeviceType>::compute_style(int eflag_in, int vflag_in)
f(this,(NeighListKokkos<DeviceType>*) list);
if (eflag || vflag) Kokkos::parallel_reduce(nlocal,f,ev);
else Kokkos::parallel_for(nlocal,f);
} else if (neighflag == FULLCLUSTER) {
typedef PairComputeFunctor<PairTableRXKokkos<DeviceType>,FULLCLUSTER,true,S_TableRXCompute<DeviceType,TABSTYLE> >
f_type;
f_type f(this,(NeighListKokkos<DeviceType>*) list);
#ifdef KOKKOS_HAVE_CUDA
const int teamsize = Kokkos::Impl::is_same<DeviceType, Kokkos::Cuda>::value ? 32 : 1;
#else
const int teamsize = 1;
#endif
const int nteams = (list->inum*+teamsize-1)/teamsize;
Kokkos::TeamPolicy<DeviceType> config(nteams,teamsize,NeighClusterSize);
if (eflag || vflag) Kokkos::parallel_reduce(config,f,ev);
else Kokkos::parallel_for(config,f);
}
}
@ -511,19 +485,12 @@ void PairTableRXKokkos<DeviceType>::init_style()
if (neighflag == FULL) {
neighbor->requests[irequest]->full = 1;
neighbor->requests[irequest]->half = 0;
neighbor->requests[irequest]->full_cluster = 0;
} else if (neighflag == HALF || neighflag == HALFTHREAD) {
neighbor->requests[irequest]->full = 0;
neighbor->requests[irequest]->half = 1;
neighbor->requests[irequest]->full_cluster = 0;
} else if (neighflag == N2) {
neighbor->requests[irequest]->full = 0;
neighbor->requests[irequest]->half = 0;
neighbor->requests[irequest]->full_cluster = 0;
} else if (neighflag == FULLCLUSTER) {
neighbor->requests[irequest]->full_cluster = 1;
neighbor->requests[irequest]->full = 1;
neighbor->requests[irequest]->half = 0;
} else {
error->all(FLERR,"Cannot use chosen neighbor list style with lj/cut/kk");
}

10
src/KOKKOS/pair_table_rx_kokkos.h
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@ -41,7 +41,7 @@ template<class DeviceType>
class PairTableRXKokkos : public PairTableRX {
public:
enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF|N2|FULLCLUSTER};
enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF|N2};
enum {COUL_FLAG=0};
typedef DeviceType device_type;
@ -141,45 +141,37 @@ class PairTableRXKokkos : public PairTableRX {
friend class PairComputeFunctor<PairTableRXKokkos,HALF,true,S_TableRXCompute<DeviceType,LOOKUP> >;
friend class PairComputeFunctor<PairTableRXKokkos,HALFTHREAD,true,S_TableRXCompute<DeviceType,LOOKUP> >;
friend class PairComputeFunctor<PairTableRXKokkos,N2,true,S_TableRXCompute<DeviceType,LOOKUP> >;
friend class PairComputeFunctor<PairTableRXKokkos,FULLCLUSTER,true,S_TableRXCompute<DeviceType,LOOKUP> >;
friend class PairComputeFunctor<PairTableRXKokkos,FULL,false,S_TableRXCompute<DeviceType,LOOKUP> >;
friend class PairComputeFunctor<PairTableRXKokkos,HALF,false,S_TableRXCompute<DeviceType,LOOKUP> >;
friend class PairComputeFunctor<PairTableRXKokkos,HALFTHREAD,false,S_TableRXCompute<DeviceType,LOOKUP> >;
friend class PairComputeFunctor<PairTableRXKokkos,N2,false,S_TableRXCompute<DeviceType,LOOKUP> >;
friend class PairComputeFunctor<PairTableRXKokkos,FULLCLUSTER,false,S_TableRXCompute<DeviceType,LOOKUP> >;
friend class PairComputeFunctor<PairTableRXKokkos,FULL,true,S_TableRXCompute<DeviceType,LINEAR> >;
friend class PairComputeFunctor<PairTableRXKokkos,HALF,true,S_TableRXCompute<DeviceType,LINEAR> >;
friend class PairComputeFunctor<PairTableRXKokkos,HALFTHREAD,true,S_TableRXCompute<DeviceType,LINEAR> >;
friend class PairComputeFunctor<PairTableRXKokkos,N2,true,S_TableRXCompute<DeviceType,LINEAR> >;
friend class PairComputeFunctor<PairTableRXKokkos,FULLCLUSTER,true,S_TableRXCompute<DeviceType,LINEAR> >;
friend class PairComputeFunctor<PairTableRXKokkos,FULL,false,S_TableRXCompute<DeviceType,LINEAR> >;
friend class PairComputeFunctor<PairTableRXKokkos,HALF,false,S_TableRXCompute<DeviceType,LINEAR> >;
friend class PairComputeFunctor<PairTableRXKokkos,HALFTHREAD,false,S_TableRXCompute<DeviceType,LINEAR> >;
friend class PairComputeFunctor<PairTableRXKokkos,N2,false,S_TableRXCompute<DeviceType,LINEAR> >;
friend class PairComputeFunctor<PairTableRXKokkos,FULLCLUSTER,false,S_TableRXCompute<DeviceType,LINEAR> >;
friend class PairComputeFunctor<PairTableRXKokkos,FULL,true,S_TableRXCompute<DeviceType,SPLINE> >;
friend class PairComputeFunctor<PairTableRXKokkos,HALF,true,S_TableRXCompute<DeviceType,SPLINE> >;
friend class PairComputeFunctor<PairTableRXKokkos,HALFTHREAD,true,S_TableRXCompute<DeviceType,SPLINE> >;
friend class PairComputeFunctor<PairTableRXKokkos,N2,true,S_TableRXCompute<DeviceType,SPLINE> >;
friend class PairComputeFunctor<PairTableRXKokkos,FULLCLUSTER,true,S_TableRXCompute<DeviceType,SPLINE> >;
friend class PairComputeFunctor<PairTableRXKokkos,FULL,false,S_TableRXCompute<DeviceType,SPLINE> >;
friend class PairComputeFunctor<PairTableRXKokkos,HALF,false,S_TableRXCompute<DeviceType,SPLINE> >;
friend class PairComputeFunctor<PairTableRXKokkos,HALFTHREAD,false,S_TableRXCompute<DeviceType,SPLINE> >;
friend class PairComputeFunctor<PairTableRXKokkos,N2,false,S_TableRXCompute<DeviceType,SPLINE> >;
friend class PairComputeFunctor<PairTableRXKokkos,FULLCLUSTER,false,S_TableRXCompute<DeviceType,SPLINE> >;
friend class PairComputeFunctor<PairTableRXKokkos,FULL,true,S_TableRXCompute<DeviceType,BITMAP> >;
friend class PairComputeFunctor<PairTableRXKokkos,HALF,true,S_TableRXCompute<DeviceType,BITMAP> >;
friend class PairComputeFunctor<PairTableRXKokkos,HALFTHREAD,true,S_TableRXCompute<DeviceType,BITMAP> >;
friend class PairComputeFunctor<PairTableRXKokkos,N2,true,S_TableRXCompute<DeviceType,BITMAP> >;
friend class PairComputeFunctor<PairTableRXKokkos,FULLCLUSTER,true,S_TableRXCompute<DeviceType,BITMAP> >;
friend class PairComputeFunctor<PairTableRXKokkos,FULL,false,S_TableRXCompute<DeviceType,BITMAP> >;
friend class PairComputeFunctor<PairTableRXKokkos,HALF,false,S_TableRXCompute<DeviceType,BITMAP> >;
friend class PairComputeFunctor<PairTableRXKokkos,HALFTHREAD,false,S_TableRXCompute<DeviceType,BITMAP> >;
friend class PairComputeFunctor<PairTableRXKokkos,N2,false,S_TableRXCompute<DeviceType,BITMAP> >;
friend class PairComputeFunctor<PairTableRXKokkos,FULLCLUSTER,false,S_TableRXCompute<DeviceType,BITMAP> >;
friend void pair_virial_fdotr_compute<PairTableRXKokkos>(PairTableRXKokkos*);
};

1
src/KOKKOS/pair_vashishta_kokkos.cpp
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@ -603,7 +603,6 @@ void PairVashishtaKokkos<DeviceType>::init_style()
if (neighflag == FULL || neighflag == HALF || neighflag == HALFTHREAD) {
neighbor->requests[irequest]->full = 1;
neighbor->requests[irequest]->half = 0;
neighbor->requests[irequest]->full_cluster = 0;
if (neighflag == FULL)
neighbor->requests[irequest]->ghost = 1;
else

1
src/neigh_request.cpp
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@ -39,7 +39,6 @@ NeighRequest::NeighRequest(LAMMPS *lmp) : Pointers(lmp)
gran = granhistory = 0;
respainner = respamiddle = respaouter = 0;
half_from_full = 0;
full_cluster = 0;
// only set when command = 1;

1
src/neigh_request.h
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@ -47,7 +47,6 @@ class NeighRequest : protected Pointers {
int respainner; // 1 if a rRESPA inner list
int respamiddle; // 1 if a rRESPA middle list
int respaouter; // 1 if a rRESPA outer list
int full_cluster; // only used by Kokkos pair styles
// command_style only set if command = 1
// allows print_pair_info() to access command name