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put pair_lj_coul in kokkos_type.h

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also rename pair_lj_coul_gromacs
so it doesn't conflict with the
one now in kokkos_type.h
This commit is contained in:
Dan Ibanez
2017-01-12 13:37:53 -07:00
parent 9f4e5e0661
commit c94030d966
13 changed files with 15 additions and 17 deletions
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1
src/KOKKOS/Install.sh
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@ -143,7 +143,6 @@ action pair_eam_alloy_kokkos.h pair_eam_alloy.h
action pair_eam_fs_kokkos.cpp pair_eam_fs.cpp
action pair_eam_fs_kokkos.h pair_eam_fs.h
action pair_kokkos.h
action params_lj_coul.h
action pair_lj_charmm_coul_charmm_implicit_kokkos.cpp pair_lj_charmm_coul_charmm_implicit.cpp
action pair_lj_charmm_coul_charmm_implicit_kokkos.h pair_lj_charmm_coul_charmm_implicit.h
action pair_lj_charmm_coul_charmm_kokkos.cpp pair_lj_charmm_coul_charmm.cpp

8
src/KOKKOS/kokkos_type.h
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@ -915,6 +915,14 @@ void memset_kokkos (ViewType &view) {
ViewType::execution_space::fence();
}
struct params_lj_coul {
KOKKOS_INLINE_FUNCTION
params_lj_coul(){cut_ljsq=0;cut_coulsq=0;lj1=0;lj2=0;lj3=0;lj4=0;offset=0;};
KOKKOS_INLINE_FUNCTION
params_lj_coul(int i){cut_ljsq=0;cut_coulsq=0;lj1=0;lj2=0;lj3=0;lj4=0;offset=0;};
F_FLOAT cut_ljsq,cut_coulsq,lj1,lj2,lj3,lj4,offset;
};
#if defined(KOKKOS_HAVE_CXX11)
#undef ISFINITE
#define ISFINITE(x) std::isfinite(x)

1
src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.h
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@ -25,7 +25,6 @@ PairStyle(lj/charmm/coul/charmm/implicit/kk/host,PairLJCharmmCoulCharmmImplicitK
#include "pair_kokkos.h"
#include "pair_lj_charmm_coul_charmm_implicit.h"
#include "neigh_list_kokkos.h"
#include "params_lj_coul.h"
namespace LAMMPS_NS {

1
src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.h
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@ -25,7 +25,6 @@ PairStyle(lj/charmm/coul/charmm/kk/host,PairLJCharmmCoulCharmmKokkos<LMPHostType
#include "pair_kokkos.h"
#include "pair_lj_charmm_coul_charmm.h"
#include "neigh_list_kokkos.h"
#include "params_lj_coul.h"
namespace LAMMPS_NS {

1
src/KOKKOS/pair_lj_charmm_coul_long_kokkos.h
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@ -25,7 +25,6 @@ PairStyle(lj/charmm/coul/long/kk/host,PairLJCharmmCoulLongKokkos<LMPHostType>)
#include "pair_kokkos.h"
#include "pair_lj_charmm_coul_long.h"
#include "neigh_list_kokkos.h"
#include "params_lj_coul.h"
namespace LAMMPS_NS {

1
src/KOKKOS/pair_lj_class2_coul_cut_kokkos.h
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@ -25,7 +25,6 @@ PairStyle(lj/class2/coul/cut/kk/host,PairLJClass2CoulCutKokkos<LMPHostType>)
#include "pair_kokkos.h"
#include "pair_lj_class2_coul_cut.h"
#include "neigh_list_kokkos.h"
#include "params_lj_coul.h"
namespace LAMMPS_NS {

1
src/KOKKOS/pair_lj_class2_coul_long_kokkos.h
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@ -25,7 +25,6 @@ PairStyle(lj/class2/coul/long/kk/host,PairLJClass2CoulLongKokkos<LMPHostType>)
#include "pair_kokkos.h"
#include "pair_lj_class2_coul_long.h"
#include "neigh_list_kokkos.h"
#include "params_lj_coul.h"
namespace LAMMPS_NS {

1
src/KOKKOS/pair_lj_cut_coul_cut_kokkos.h
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@ -25,7 +25,6 @@ PairStyle(lj/cut/coul/cut/kk/host,PairLJCutCoulCutKokkos<LMPHostType>)
#include "pair_kokkos.h"
#include "pair_lj_cut_coul_cut.h"
#include "neigh_list_kokkos.h"
#include "params_lj_coul.h"
namespace LAMMPS_NS {

1
src/KOKKOS/pair_lj_cut_coul_debye_kokkos.h
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@ -25,7 +25,6 @@ PairStyle(lj/cut/coul/debye/kk/host,PairLJCutCoulDebyeKokkos<LMPHostType>)
#include "pair_kokkos.h"
#include "pair_lj_cut_coul_debye.h"
#include "neigh_list_kokkos.h"
#include "params_lj_coul.h"
namespace LAMMPS_NS {

1
src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.h
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@ -25,7 +25,6 @@ PairStyle(lj/cut/coul/dsf/kk/host,PairLJCutCoulDSFKokkos<LMPHostType>)
#include "pair_kokkos.h"
#include "pair_lj_cut_coul_dsf.h"
#include "neigh_list_kokkos.h"
#include "params_lj_coul.h"
namespace LAMMPS_NS {

1
src/KOKKOS/pair_lj_cut_coul_long_kokkos.h
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@ -25,7 +25,6 @@ PairStyle(lj/cut/coul/long/kk/host,PairLJCutCoulLongKokkos<LMPHostType>)
#include "pair_kokkos.h"
#include "pair_lj_cut_coul_long.h"
#include "neigh_list_kokkos.h"
#include "params_lj_coul.h"
namespace LAMMPS_NS {

2
src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp
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@ -286,7 +286,7 @@ void PairLJGromacsCoulGromacsKokkos<DeviceType>::allocate()
memory->create_kokkos(k_cut_coulsq,n+1,n+1,"pair:cut_coulsq");
d_cut_coulsq = k_cut_coulsq.template view<DeviceType>();
k_params = Kokkos::DualView<params_lj_coul**,Kokkos::LayoutRight,DeviceType>("PairLJGromacsCoulGromacs::params",n+1,n+1);
k_params = Kokkos::DualView<params_lj_coul_gromacs**,Kokkos::LayoutRight,DeviceType>("PairLJGromacsCoulGromacs::params",n+1,n+1);
params = k_params.d_view;
}

12
src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.h
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@ -44,11 +44,11 @@ class PairLJGromacsCoulGromacsKokkos : public PairLJGromacsCoulGromacs {
void init_style();
double init_one(int, int);
struct params_lj_coul{
struct params_lj_coul_gromacs{
KOKKOS_INLINE_FUNCTION
params_lj_coul(){cut_ljsq=0;cut_coulsq=0;lj1=0;lj2=0;lj3=0;lj4=0;offset=0;ljsw1=0;ljsw2=0;ljsw3=0;ljsw4=0;ljsw5=0;};
params_lj_coul_gromacs(){cut_ljsq=0;cut_coulsq=0;lj1=0;lj2=0;lj3=0;lj4=0;offset=0;ljsw1=0;ljsw2=0;ljsw3=0;ljsw4=0;ljsw5=0;};
KOKKOS_INLINE_FUNCTION
params_lj_coul(int i){cut_ljsq=0;cut_coulsq=0;lj1=0;lj2=0;lj3=0;lj4=0;offset=0;ljsw1=0;ljsw2=0;ljsw3=0;ljsw4=0;ljsw5=0;};
params_lj_coul_gromacs(int i){cut_ljsq=0;cut_coulsq=0;lj1=0;lj2=0;lj3=0;lj4=0;offset=0;ljsw1=0;ljsw2=0;ljsw3=0;ljsw4=0;ljsw5=0;};
F_FLOAT cut_ljsq,cut_coulsq,lj1,lj2,lj3,lj4,offset,ljsw1,ljsw2,ljsw3,ljsw4,ljsw5;
};
@ -75,11 +75,11 @@ class PairLJGromacsCoulGromacsKokkos : public PairLJGromacsCoulGromacs {
F_FLOAT 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;
Kokkos::DualView<params_lj_coul**,Kokkos::LayoutRight,DeviceType> k_params;
typename Kokkos::DualView<params_lj_coul**,
Kokkos::DualView<params_lj_coul_gromacs**,Kokkos::LayoutRight,DeviceType> k_params;
typename Kokkos::DualView<params_lj_coul_gromacs**,
Kokkos::LayoutRight,DeviceType>::t_dev_const_um params;
// hardwired to space for 12 atom types
params_lj_coul m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
params_lj_coul_gromacs m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
F_FLOAT m_cut_ljsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];