Commit 9f4e5e06 authored by Dan Ibanez's avatar Dan Ibanez
Browse files

fix a CUDA constructor warning 

The class params_lj_coul was copy-pasted
into many different pair styles, and only
one of them had the proper KOKKOS_INLINE_FUNCTION
annotations for CUDA.
created a header file for this class that
most of the pair styles now include.
One pair style did add extra members,
so it keeps a local copy of the class.
parent 7162cafd

src/KOKKOS/Install.sh

+1 −0
Original line number Diff line number Diff line
@@ -143,6 +143,7 @@ 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

src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.h

+1 −5
Original line number Diff line number Diff line
@@ -25,6 +25,7 @@ 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 {
@@ -44,11 +45,6 @@ class PairLJCharmmCoulCharmmImplicitKokkos : public PairLJCharmmCoulCharmmImplic 
  void init_style();

  double init_one(int, int);



  struct params_lj_coul{

    params_lj_coul(){cut_ljsq=0;cut_coulsq=0;lj1=0;lj2=0;lj3=0;lj4=0;offset=0;};

    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;

  };



 protected:

  void cleanup_copy();

src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.h

+1 −5
Original line number Diff line number Diff line
@@ -25,6 +25,7 @@ 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 {
@@ -44,11 +45,6 @@ class PairLJCharmmCoulCharmmKokkos : public PairLJCharmmCoulCharmm { 
  void init_style();

  double init_one(int, int);



  struct params_lj_coul{

    params_lj_coul(){cut_ljsq=0;cut_coulsq=0;lj1=0;lj2=0;lj3=0;lj4=0;offset=0;};

    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;

  };



 protected:

  void cleanup_copy();

src/KOKKOS/pair_lj_charmm_coul_long_kokkos.h

+1 −6
Original line number Diff line number Diff line
@@ -25,6 +25,7 @@ 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 {
@@ -43,12 +44,6 @@ class PairLJCharmmCoulLongKokkos : public PairLJCharmmCoulLong { 
  void init_style();

  double init_one(int, int);



  struct params_lj_coul{

    params_lj_coul(){cut_ljsq=0;cut_coulsq=0;lj1=0;lj2=0;lj3=0;lj4=0;offset=0;};

    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;

  };



 protected:

  void cleanup_copy();

src/KOKKOS/pair_lj_class2_coul_cut_kokkos.h

+1 −5
Original line number Diff line number Diff line
@@ -25,6 +25,7 @@ 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 {
@@ -43,11 +44,6 @@ class PairLJClass2CoulCutKokkos : public PairLJClass2CoulCut { 
  void init_style();

  double init_one(int, int);



  struct params_lj_coul{

    params_lj_coul(){cut_ljsq=0;cut_coulsq=0;lj1=0;lj2=0;lj3=0;lj4=0;offset=0;};

    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;

  };



 protected:

  void cleanup_copy();

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