From ff67c3f68f9697598c9b4f007871b9651f2b53b3 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Fri, 3 Apr 2015 14:08:48 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13378 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/KOKKOS/angle_charmm_kokkos.h | 2 +- src/KOKKOS/angle_harmonic_kokkos.h | 2 +- src/KOKKOS/atom_vec_kokkos.h | 2 +- src/KOKKOS/bond_fene_kokkos.h | 2 +- src/KOKKOS/bond_harmonic_kokkos.h | 2 +- src/KOKKOS/comm_kokkos.h | 2 +- src/KOKKOS/dihedral_charmm_kokkos.h | 2 +- src/KOKKOS/dihedral_opls_kokkos.h | 2 +- src/KOKKOS/domain_kokkos.h | 2 +- src/KOKKOS/fix_langevin_kokkos.h | 2 +- src/KOKKOS/fix_nve_kokkos.h | 2 +- src/KOKKOS/improper_harmonic_kokkos.h | 2 +- src/KOKKOS/modify_kokkos.h | 2 +- src/KOKKOS/neigh_bond_kokkos.h | 2 +- src/KOKKOS/neigh_list_kokkos.h | 8 ++++---- src/KOKKOS/neighbor_kokkos.h | 2 +- src/KOKKOS/pair_buck_coul_cut_kokkos.h | 2 +- src/KOKKOS/pair_buck_coul_long_kokkos.h | 2 +- src/KOKKOS/pair_buck_kokkos.h | 2 +- src/KOKKOS/pair_coul_cut_kokkos.h | 4 +++- src/KOKKOS/pair_coul_debye_kokkos.h | 2 +- src/KOKKOS/pair_coul_dsf_kokkos.h | 2 +- src/KOKKOS/pair_coul_long_kokkos.h | 2 +- src/KOKKOS/pair_coul_wolf_kokkos.h | 2 +- src/KOKKOS/pair_eam_kokkos.h | 2 +- src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.h | 2 +- src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.h | 2 +- src/KOKKOS/pair_lj_charmm_coul_long_kokkos.h | 2 +- src/KOKKOS/pair_lj_class2_coul_cut_kokkos.h | 1 - src/KOKKOS/pair_lj_class2_coul_long_kokkos.h | 2 +- src/KOKKOS/pair_lj_class2_kokkos.h | 1 - src/KOKKOS/pair_lj_cut_coul_cut_kokkos.h | 4 +++- src/KOKKOS/pair_lj_cut_coul_debye_kokkos.h | 2 +- src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.h | 2 +- src/KOKKOS/pair_lj_cut_coul_long_kokkos.h | 2 +- src/KOKKOS/pair_lj_cut_kokkos.h | 4 +++- src/KOKKOS/pair_lj_expand_kokkos.h | 2 +- src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.h | 2 +- src/KOKKOS/pair_lj_gromacs_kokkos.h | 2 +- src/KOKKOS/pair_table_kokkos.h | 2 +- src/KOKKOS/verlet_kokkos.h | 2 +- src/USER-CG-CMM/pair_lj_sdk.h | 8 ++++---- 42 files changed, 52 insertions(+), 48 deletions(-) diff --git a/src/KOKKOS/angle_charmm_kokkos.h b/src/KOKKOS/angle_charmm_kokkos.h index e97147c258..9c203f35f0 100755 --- a/src/KOKKOS/angle_charmm_kokkos.h +++ b/src/KOKKOS/angle_charmm_kokkos.h @@ -57,7 +57,7 @@ class AngleCharmmKokkos : public AngleCharmm { const F_FLOAT &delx2, const F_FLOAT &dely2, const F_FLOAT &delz2) const; protected: - class AtomKokkos *atomKK; + class NeighborKokkos *neighborKK; typename ArrayTypes::t_x_array_randomread x; diff --git a/src/KOKKOS/angle_harmonic_kokkos.h b/src/KOKKOS/angle_harmonic_kokkos.h index a1b152bcb4..ddf045c74b 100755 --- a/src/KOKKOS/angle_harmonic_kokkos.h +++ b/src/KOKKOS/angle_harmonic_kokkos.h @@ -58,7 +58,7 @@ class AngleHarmonicKokkos : public AngleHarmonic { const F_FLOAT &delx2, const F_FLOAT &dely2, const F_FLOAT &delz2) const; protected: - class AtomKokkos *atomKK; + class NeighborKokkos *neighborKK; typename ArrayTypes::t_x_array_randomread x; diff --git a/src/KOKKOS/atom_vec_kokkos.h b/src/KOKKOS/atom_vec_kokkos.h index dd3501dfe0..4ad62c8f9c 100644 --- a/src/KOKKOS/atom_vec_kokkos.h +++ b/src/KOKKOS/atom_vec_kokkos.h @@ -63,7 +63,7 @@ class AtomVecKokkos : public AtomVec { //{return 0;}; protected: - class AtomKokkos *atomKK; + class CommKokkos *commKK; }; diff --git a/src/KOKKOS/bond_fene_kokkos.h b/src/KOKKOS/bond_fene_kokkos.h index ff07318042..c82e35c545 100755 --- a/src/KOKKOS/bond_fene_kokkos.h +++ b/src/KOKKOS/bond_fene_kokkos.h @@ -57,7 +57,7 @@ class BondFENEKokkos : public BondFENE { const F_FLOAT &dely, const F_FLOAT &delz) const; protected: - class AtomKokkos *atomKK; + class NeighborKokkos *neighborKK; typename ArrayTypes::t_x_array_randomread x; diff --git a/src/KOKKOS/bond_harmonic_kokkos.h b/src/KOKKOS/bond_harmonic_kokkos.h index cf20b4fe26..6988fc5a4b 100755 --- a/src/KOKKOS/bond_harmonic_kokkos.h +++ b/src/KOKKOS/bond_harmonic_kokkos.h @@ -57,7 +57,7 @@ class BondHarmonicKokkos : public BondHarmonic { const F_FLOAT &dely, const F_FLOAT &delz) const; protected: - class AtomKokkos *atomKK; + class NeighborKokkos *neighborKK; typename ArrayTypes::t_x_array_randomread x; diff --git a/src/KOKKOS/comm_kokkos.h b/src/KOKKOS/comm_kokkos.h index b73d425f10..a6aeca3a59 100644 --- a/src/KOKKOS/comm_kokkos.h +++ b/src/KOKKOS/comm_kokkos.h @@ -21,7 +21,7 @@ namespace LAMMPS_NS { class CommKokkos : public CommBrick { public: - class AtomKokkos *atomKK; + bool exchange_comm_classic; bool forward_comm_classic; diff --git a/src/KOKKOS/dihedral_charmm_kokkos.h b/src/KOKKOS/dihedral_charmm_kokkos.h index 747799b578..7c34519616 100755 --- a/src/KOKKOS/dihedral_charmm_kokkos.h +++ b/src/KOKKOS/dihedral_charmm_kokkos.h @@ -122,7 +122,7 @@ class DihedralCharmmKokkos : public DihedralCharmm { const F_FLOAT &dely, const F_FLOAT &delz) const; protected: - class AtomKokkos *atomKK; + class NeighborKokkos *neighborKK; typename AT::t_x_array_randomread x; diff --git a/src/KOKKOS/dihedral_opls_kokkos.h b/src/KOKKOS/dihedral_opls_kokkos.h index e819b2b92b..7e7d9100e2 100755 --- a/src/KOKKOS/dihedral_opls_kokkos.h +++ b/src/KOKKOS/dihedral_opls_kokkos.h @@ -59,7 +59,7 @@ class DihedralOPLSKokkos : public DihedralOPLS { const F_FLOAT &vb3x, const F_FLOAT &vb3y, const F_FLOAT &vb3z) const; protected: - class AtomKokkos *atomKK; + class NeighborKokkos *neighborKK; typename AT::t_x_array_randomread x; diff --git a/src/KOKKOS/domain_kokkos.h b/src/KOKKOS/domain_kokkos.h index 3a1720a9b3..70ac7c974c 100644 --- a/src/KOKKOS/domain_kokkos.h +++ b/src/KOKKOS/domain_kokkos.h @@ -21,7 +21,7 @@ namespace LAMMPS_NS { class DomainKokkos : public Domain { public: - class AtomKokkos *atomKK; + DomainKokkos(class LAMMPS *); ~DomainKokkos() {} diff --git a/src/KOKKOS/fix_langevin_kokkos.h b/src/KOKKOS/fix_langevin_kokkos.h index 8b4b5feb7a..6f50230b62 100644 --- a/src/KOKKOS/fix_langevin_kokkos.h +++ b/src/KOKKOS/fix_langevin_kokkos.h @@ -92,7 +92,7 @@ namespace LAMMPS_NS { private: class CommKokkos *commKK; - class AtomKokkos *atomKK; + double *rmass; typename ArrayTypes::tdual_double_2d k_franprev; typename ArrayTypes::t_double_2d d_franprev; diff --git a/src/KOKKOS/fix_nve_kokkos.h b/src/KOKKOS/fix_nve_kokkos.h index f228ff8db4..4ec6405ec5 100644 --- a/src/KOKKOS/fix_nve_kokkos.h +++ b/src/KOKKOS/fix_nve_kokkos.h @@ -55,7 +55,7 @@ class FixNVEKokkos : public FixNVE { void final_integrate_rmass_item(int) const; private: - class AtomKokkos *atomKK; + typename ArrayTypes::t_x_array x; typename ArrayTypes::t_v_array v; diff --git a/src/KOKKOS/improper_harmonic_kokkos.h b/src/KOKKOS/improper_harmonic_kokkos.h index 0696aaeea0..a2b8e1fec0 100755 --- a/src/KOKKOS/improper_harmonic_kokkos.h +++ b/src/KOKKOS/improper_harmonic_kokkos.h @@ -59,7 +59,7 @@ class ImproperHarmonicKokkos : public ImproperHarmonic { const F_FLOAT &vb3x, const F_FLOAT &vb3y, const F_FLOAT &vb3z) const; protected: - class AtomKokkos *atomKK; + class NeighborKokkos *neighborKK; typename AT::t_x_array_randomread x; diff --git a/src/KOKKOS/modify_kokkos.h b/src/KOKKOS/modify_kokkos.h index 6d483e6c65..7d1796dac5 100644 --- a/src/KOKKOS/modify_kokkos.h +++ b/src/KOKKOS/modify_kokkos.h @@ -61,7 +61,7 @@ class ModifyKokkos : public Modify { int min_reset_ref(); protected: - class AtomKokkos *atomKK; + }; } diff --git a/src/KOKKOS/neigh_bond_kokkos.h b/src/KOKKOS/neigh_bond_kokkos.h index 2572275849..feb0874d50 100755 --- a/src/KOKKOS/neigh_bond_kokkos.h +++ b/src/KOKKOS/neigh_bond_kokkos.h @@ -80,7 +80,7 @@ class NeighBondKokkos : protected Pointers { int me; private: - class AtomKokkos *atomKK; + DAT::tdual_int_1d k_map_array; typename AT::t_int_1d_randomread map_array; diff --git a/src/KOKKOS/neigh_list_kokkos.h b/src/KOKKOS/neigh_list_kokkos.h index 87acab2408..184b3d1013 100644 --- a/src/KOKKOS/neigh_list_kokkos.h +++ b/src/KOKKOS/neigh_list_kokkos.h @@ -30,7 +30,7 @@ class AtomNeighbors KOKKOS_INLINE_FUNCTION AtomNeighbors(int* const & firstneigh, const int & _num_neighs, const int & stride): - num_neighs(_num_neighs), _firstneigh(firstneigh), _stride(stride) {}; + _firstneigh(firstneigh), _stride(stride), num_neighs(_num_neighs) {}; KOKKOS_INLINE_FUNCTION int& operator()(const int &i) const { return _firstneigh[i*_stride]; @@ -45,12 +45,12 @@ class AtomNeighborsConst { public: const int* const _firstneigh; - const int num_neighs; + const int numneigh; KOKKOS_INLINE_FUNCTION - AtomNeighborsConst(int* const & firstneigh, const int & _num_neighs, + AtomNeighborsConst(int* const & firstneigh, const int & _numneigh, const int & stride): - _firstneigh(firstneigh), num_neighs(_num_neighs), _stride(stride) {}; + _firstneigh(firstneigh), _stride(stride), numneigh(_numneigh) {}; KOKKOS_INLINE_FUNCTION const int& operator()(const int &i) const { return _firstneigh[i*_stride]; diff --git a/src/KOKKOS/neighbor_kokkos.h b/src/KOKKOS/neighbor_kokkos.h index 5b9cd965f9..320a2fabf8 100644 --- a/src/KOKKOS/neighbor_kokkos.h +++ b/src/KOKKOS/neighbor_kokkos.h @@ -285,7 +285,7 @@ class NeighborKokkos : public Neighbor { public: typedef int value_type; - class AtomKokkos *atomKK; + int nlist_host; // pairwise neighbor lists on Host NeighListKokkos **lists_host; diff --git a/src/KOKKOS/pair_buck_coul_cut_kokkos.h b/src/KOKKOS/pair_buck_coul_cut_kokkos.h index 709098493b..5ced912628 100644 --- a/src/KOKKOS/pair_buck_coul_cut_kokkos.h +++ b/src/KOKKOS/pair_buck_coul_cut_kokkos.h @@ -101,7 +101,7 @@ class PairBuckCoulCutKokkos : public PairBuckCoulCut { typename ArrayTypes::tdual_ffloat_2d k_cut_coulsq; typename ArrayTypes::t_ffloat_2d d_cut_coulsq; - class AtomKokkos *atomKK; + int neighflag; int nlocal,nall,eflag,vflag; diff --git a/src/KOKKOS/pair_buck_coul_long_kokkos.h b/src/KOKKOS/pair_buck_coul_long_kokkos.h index b4a0c96ff6..9c6acf6950 100644 --- a/src/KOKKOS/pair_buck_coul_long_kokkos.h +++ b/src/KOKKOS/pair_buck_coul_long_kokkos.h @@ -105,7 +105,7 @@ class PairBuckCoulLongKokkos : public PairBuckCoulLong { typename ArrayTypes::t_ffloat_1d_randomread d_rtable, d_drtable, d_ftable, d_dftable, d_ctable, d_dctable, d_etable, d_detable; - class AtomKokkos *atomKK; + int neighflag; int nlocal,nall,eflag,vflag; diff --git a/src/KOKKOS/pair_buck_kokkos.h b/src/KOKKOS/pair_buck_kokkos.h index 772c8034e7..0c70dba02c 100755 --- a/src/KOKKOS/pair_buck_kokkos.h +++ b/src/KOKKOS/pair_buck_kokkos.h @@ -87,7 +87,7 @@ class PairBuckKokkos : public PairBuck { typename ArrayTypes::tdual_ffloat_2d k_cutsq; typename ArrayTypes::t_ffloat_2d d_cutsq; - class AtomKokkos *atomKK; + int neighflag; int nlocal,nall,eflag,vflag; diff --git a/src/KOKKOS/pair_coul_cut_kokkos.h b/src/KOKKOS/pair_coul_cut_kokkos.h index 29b16d94b8..01ac5336d6 100644 --- a/src/KOKKOS/pair_coul_cut_kokkos.h +++ b/src/KOKKOS/pair_coul_cut_kokkos.h @@ -44,7 +44,9 @@ class PairCoulCutKokkos : public PairCoulCut { double init_one(int, int); struct params_coul{ + KOKKOS_INLINE_FUNCTION params_coul(){cutsq=0,scale=0;}; + KOKKOS_INLINE_FUNCTION params_coul(int i){cutsq=0,scale=0;}; F_FLOAT cutsq, scale; }; @@ -102,7 +104,7 @@ class PairCoulCutKokkos : public PairCoulCut { typename ArrayTypes::tdual_ffloat_2d k_cut_coulsq; typename ArrayTypes::t_ffloat_2d d_cut_coulsq; - class AtomKokkos *atomKK; + int neighflag; int nlocal,nall,eflag,vflag; diff --git a/src/KOKKOS/pair_coul_debye_kokkos.h b/src/KOKKOS/pair_coul_debye_kokkos.h index b5d77c0e38..b1fd30fb59 100644 --- a/src/KOKKOS/pair_coul_debye_kokkos.h +++ b/src/KOKKOS/pair_coul_debye_kokkos.h @@ -102,7 +102,7 @@ class PairCoulDebyeKokkos : public PairCoulDebye { typename ArrayTypes::tdual_ffloat_2d k_cut_coulsq; typename ArrayTypes::t_ffloat_2d d_cut_coulsq; - class AtomKokkos *atomKK; + int neighflag; int nlocal,nall,eflag,vflag; diff --git a/src/KOKKOS/pair_coul_dsf_kokkos.h b/src/KOKKOS/pair_coul_dsf_kokkos.h index 342a96d844..31cb501bb7 100755 --- a/src/KOKKOS/pair_coul_dsf_kokkos.h +++ b/src/KOKKOS/pair_coul_dsf_kokkos.h @@ -73,7 +73,7 @@ class PairCoulDSFKokkos : public PairCoulDSF { DAT::t_efloat_1d d_eatom; DAT::t_virial_array d_vatom; - class AtomKokkos *atomKK; + int neighflag,newton_pair; int nlocal,nall,eflag,vflag; diff --git a/src/KOKKOS/pair_coul_long_kokkos.h b/src/KOKKOS/pair_coul_long_kokkos.h index 8325c200f5..ed804bd4f4 100644 --- a/src/KOKKOS/pair_coul_long_kokkos.h +++ b/src/KOKKOS/pair_coul_long_kokkos.h @@ -109,7 +109,7 @@ class PairCoulLongKokkos : public PairCoulLong { typename ArrayTypes::t_ffloat_1d_randomread d_rtable, d_drtable, d_ftable, d_dftable, d_ctable, d_dctable, d_etable, d_detable; - class AtomKokkos *atomKK; + int neighflag; int nlocal,nall,eflag,vflag; diff --git a/src/KOKKOS/pair_coul_wolf_kokkos.h b/src/KOKKOS/pair_coul_wolf_kokkos.h index 2ae184f351..20a34f8eea 100755 --- a/src/KOKKOS/pair_coul_wolf_kokkos.h +++ b/src/KOKKOS/pair_coul_wolf_kokkos.h @@ -73,7 +73,7 @@ class PairCoulWolfKokkos : public PairCoulWolf { DAT::t_efloat_1d d_eatom; DAT::t_virial_array d_vatom; - class AtomKokkos *atomKK; + int neighflag,newton_pair; int nlocal,nall,eflag,vflag; diff --git a/src/KOKKOS/pair_eam_kokkos.h b/src/KOKKOS/pair_eam_kokkos.h index 0df2cfb3b8..98d0fc35c7 100755 --- a/src/KOKKOS/pair_eam_kokkos.h +++ b/src/KOKKOS/pair_eam_kokkos.h @@ -158,7 +158,7 @@ class PairEAMKokkos : public PairEAM { typename AT::t_int_2d d_sendlist; typename AT::t_xfloat_1d_um v_buf; - class AtomKokkos *atomKK; + int neighflag,newton_pair; int nlocal,nall,eflag,vflag; diff --git a/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.h b/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.h index 1db2157b6d..1b67473401 100644 --- a/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.h +++ b/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.h @@ -105,7 +105,7 @@ class PairLJCharmmCoulCharmmImplicitKokkos : public PairLJCharmmCoulCharmmImplic typename ArrayTypes::t_ffloat_1d_randomread d_rtable, d_drtable, d_ftable, d_dftable, d_ctable, d_dctable, d_etable, d_detable; - class AtomKokkos *atomKK; + int neighflag; int nlocal,nall,eflag,vflag; diff --git a/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.h b/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.h index 74b7629ee3..916b5f294c 100644 --- a/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.h +++ b/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.h @@ -105,7 +105,7 @@ class PairLJCharmmCoulCharmmKokkos : public PairLJCharmmCoulCharmm { typename ArrayTypes::t_ffloat_1d_randomread d_rtable, d_drtable, d_ftable, d_dftable, d_ctable, d_dctable, d_etable, d_detable; - class AtomKokkos *atomKK; + int neighflag; int nlocal,nall,eflag,vflag; diff --git a/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.h b/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.h index 0b9e7d48c6..8102be6327 100644 --- a/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.h +++ b/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.h @@ -105,7 +105,7 @@ class PairLJCharmmCoulLongKokkos : public PairLJCharmmCoulLong { typename ArrayTypes::t_ffloat_1d_randomread d_rtable, d_drtable, d_ftable, d_dftable, d_ctable, d_dctable, d_etable, d_detable; - class AtomKokkos *atomKK; + int neighflag; int nlocal,nall,eflag,vflag; diff --git a/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.h b/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.h index ddbde32075..f02b47a7a0 100644 --- a/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.h +++ b/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.h @@ -98,7 +98,6 @@ class PairLJClass2CoulCutKokkos : public PairLJClass2CoulCut { typename ArrayTypes::tdual_ffloat_2d k_cut_coulsq; typename ArrayTypes::t_ffloat_2d d_cut_coulsq; - class AtomKokkos *atomKK; int neighflag; int nlocal,nall,eflag,vflag; diff --git a/src/KOKKOS/pair_lj_class2_coul_long_kokkos.h b/src/KOKKOS/pair_lj_class2_coul_long_kokkos.h index 7f9b3ebc50..aa9a812823 100644 --- a/src/KOKKOS/pair_lj_class2_coul_long_kokkos.h +++ b/src/KOKKOS/pair_lj_class2_coul_long_kokkos.h @@ -102,7 +102,7 @@ class PairLJClass2CoulLongKokkos : public PairLJClass2CoulLong { typename ArrayTypes::t_ffloat_1d_randomread d_rtable, d_drtable, d_ftable, d_dftable, d_ctable, d_dctable, d_etable, d_detable; - class AtomKokkos *atomKK; + int neighflag; int nlocal,nall,eflag,vflag; diff --git a/src/KOKKOS/pair_lj_class2_kokkos.h b/src/KOKKOS/pair_lj_class2_kokkos.h index 79556acc20..3ec5aea3a9 100644 --- a/src/KOKKOS/pair_lj_class2_kokkos.h +++ b/src/KOKKOS/pair_lj_class2_kokkos.h @@ -91,7 +91,6 @@ class PairLJClass2Kokkos : public PairLJClass2 { typename ArrayTypes::tdual_ffloat_2d k_cutsq; typename ArrayTypes::t_ffloat_2d d_cutsq; - class AtomKokkos *atomKK; int neighflag; int nlocal,nall,eflag,vflag; diff --git a/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.h b/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.h index edbc2e454f..ac07fe0941 100644 --- a/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.h +++ b/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.h @@ -44,7 +44,9 @@ class PairLJCutCoulCutKokkos : public PairLJCutCoulCut { double init_one(int, int); 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; }; @@ -98,7 +100,7 @@ class PairLJCutCoulCutKokkos : public PairLJCutCoulCut { typename ArrayTypes::tdual_ffloat_2d k_cut_coulsq; typename ArrayTypes::t_ffloat_2d d_cut_coulsq; - class AtomKokkos *atomKK; + int neighflag; int nlocal,nall,eflag,vflag; diff --git a/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.h b/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.h index 0e8d0c2547..aaa7655e43 100644 --- a/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.h +++ b/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.h @@ -98,7 +98,7 @@ class PairLJCutCoulDebyeKokkos : public PairLJCutCoulDebye { typename ArrayTypes::tdual_ffloat_2d k_cut_coulsq; typename ArrayTypes::t_ffloat_2d d_cut_coulsq; - class AtomKokkos *atomKK; + int neighflag; int nlocal,nall,eflag,vflag; diff --git a/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.h b/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.h index bf58c91f51..187fa2a5de 100644 --- a/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.h +++ b/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.h @@ -97,7 +97,7 @@ class PairLJCutCoulDSFKokkos : public PairLJCutCoulDSF { typename ArrayTypes::tdual_ffloat_2d k_cut_coulsq; typename ArrayTypes::t_ffloat_2d d_cut_coulsq; - class AtomKokkos *atomKK; + int neighflag; int nlocal,nall,eflag,vflag; diff --git a/src/KOKKOS/pair_lj_cut_coul_long_kokkos.h b/src/KOKKOS/pair_lj_cut_coul_long_kokkos.h index 2d7a706079..0a609f2e10 100644 --- a/src/KOKKOS/pair_lj_cut_coul_long_kokkos.h +++ b/src/KOKKOS/pair_lj_cut_coul_long_kokkos.h @@ -102,7 +102,7 @@ class PairLJCutCoulLongKokkos : public PairLJCutCoulLong { typename ArrayTypes::t_ffloat_1d_randomread d_rtable, d_drtable, d_ftable, d_dftable, d_ctable, d_dctable, d_etable, d_detable; - class AtomKokkos *atomKK; + int neighflag; int nlocal,nall,eflag,vflag; diff --git a/src/KOKKOS/pair_lj_cut_kokkos.h b/src/KOKKOS/pair_lj_cut_kokkos.h index aa1b2b0300..1ff48ff697 100644 --- a/src/KOKKOS/pair_lj_cut_kokkos.h +++ b/src/KOKKOS/pair_lj_cut_kokkos.h @@ -44,7 +44,9 @@ class PairLJCutKokkos : public PairLJCut { double init_one(int, int); struct params_lj{ + KOKKOS_INLINE_FUNCTION params_lj(){cutsq=0,lj1=0;lj2=0;lj3=0;lj4=0;offset=0;}; + KOKKOS_INLINE_FUNCTION params_lj(int i){cutsq=0,lj1=0;lj2=0;lj3=0;lj4=0;offset=0;}; F_FLOAT cutsq,lj1,lj2,lj3,lj4,offset; }; @@ -85,7 +87,7 @@ class PairLJCutKokkos : public PairLJCut { typename ArrayTypes::tdual_ffloat_2d k_cutsq; typename ArrayTypes::t_ffloat_2d d_cutsq; - class AtomKokkos *atomKK; + int neighflag; int nlocal,nall,eflag,vflag; diff --git a/src/KOKKOS/pair_lj_expand_kokkos.h b/src/KOKKOS/pair_lj_expand_kokkos.h index 237ad7c848..e1f80e6dc1 100644 --- a/src/KOKKOS/pair_lj_expand_kokkos.h +++ b/src/KOKKOS/pair_lj_expand_kokkos.h @@ -91,7 +91,7 @@ class PairLJExpandKokkos : public PairLJExpand { typename ArrayTypes::tdual_ffloat_2d k_cutsq; typename ArrayTypes::t_ffloat_2d d_cutsq; - class AtomKokkos *atomKK; + int neighflag; int nlocal,nall,eflag,vflag; diff --git a/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.h b/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.h index 19cf349e7b..78678217a2 100644 --- a/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.h +++ b/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.h @@ -105,7 +105,7 @@ class PairLJGromacsCoulGromacsKokkos : public PairLJGromacsCoulGromacs { typename ArrayTypes::t_ffloat_1d_randomread d_rtable, d_drtable, d_ftable, d_dftable, d_ctable, d_dctable, d_etable, d_detable; - class AtomKokkos *atomKK; + int neighflag; int nlocal,nall,eflag,vflag; diff --git a/src/KOKKOS/pair_lj_gromacs_kokkos.h b/src/KOKKOS/pair_lj_gromacs_kokkos.h index c7a25eefaf..3a987646ac 100644 --- a/src/KOKKOS/pair_lj_gromacs_kokkos.h +++ b/src/KOKKOS/pair_lj_gromacs_kokkos.h @@ -108,7 +108,7 @@ class PairLJGromacsKokkos : public PairLJGromacs { typename ArrayTypes::t_ffloat_1d_randomread d_rtable, d_drtable, d_ftable, d_dftable, d_ctable, d_dctable, d_etable, d_detable; - class AtomKokkos *atomKK; + int neighflag; int nlocal,nall,eflag,vflag; diff --git a/src/KOKKOS/pair_table_kokkos.h b/src/KOKKOS/pair_table_kokkos.h index f497626ba7..17068b3a87 100644 --- a/src/KOKKOS/pair_table_kokkos.h +++ b/src/KOKKOS/pair_table_kokkos.h @@ -147,7 +147,7 @@ class PairTableKokkos : public Pair { protected: int nlocal,nall,eflag,vflag,neighflag,newton_pair; - class AtomKokkos *atomKK; + int update_table; void create_kokkos_tables(); void cleanup_copy(); diff --git a/src/KOKKOS/verlet_kokkos.h b/src/KOKKOS/verlet_kokkos.h index 743be3c0c2..2c7bad1efb 100644 --- a/src/KOKKOS/verlet_kokkos.h +++ b/src/KOKKOS/verlet_kokkos.h @@ -33,7 +33,7 @@ class VerletKokkos : public Verlet { void run(int); protected: - class AtomKokkos *atomKK; + void force_clear(); }; diff --git a/src/USER-CG-CMM/pair_lj_sdk.h b/src/USER-CG-CMM/pair_lj_sdk.h index 2f733e7c2b..de27485c14 100644 --- a/src/USER-CG-CMM/pair_lj_sdk.h +++ b/src/USER-CG-CMM/pair_lj_sdk.h @@ -35,9 +35,9 @@ class PairLJSDK : public Pair { PairLJSDK(LAMMPS *); virtual ~PairLJSDK(); virtual void compute(int, int); - void settings(int, char **); - void coeff(int, char **); - double init_one(int, int); + virtual void settings(int, char **); + virtual void coeff(int, char **); + virtual double init_one(int, int); void write_restart(FILE *); void read_restart(FILE *); void write_restart_settings(FILE *); @@ -63,7 +63,7 @@ class PairLJSDK : public Pair { double cut_global; - void allocate(); + virtual void allocate(); private: template void eval();