diff --git a/src/GPU/fix_gpu.cpp b/src/GPU/fix_gpu.cpp index c10272e90b..40f7697847 100644 --- a/src/GPU/fix_gpu.cpp +++ b/src/GPU/fix_gpu.cpp @@ -11,10 +11,6 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ -#ifdef LAMMPS_BIGBIG -#error LAMMPS_BIGBIG is not yet supported by the GPU package -#endif - #include "string.h" #include "stdlib.h" #include "fix_gpu.h" diff --git a/src/GPU/pair_beck_gpu.cpp b/src/GPU/pair_beck_gpu.cpp index b5babba008..8ef8664ac7 100644 --- a/src/GPU/pair_beck_gpu.cpp +++ b/src/GPU/pair_beck_gpu.cpp @@ -37,6 +37,9 @@ #include "gpu_extra.h" #include "math_special.h" +using namespace LAMMPS_NS; +using namespace MathSpecial; + // External functions from cuda library for atom decomposition int beck_gpu_init(const int ntypes, double **cutsq, double **host_aa, @@ -47,8 +50,8 @@ int beck_gpu_init(const int ntypes, double **cutsq, double **host_aa, void beck_gpu_clear(); int ** beck_gpu_compute_n(const int ago, const int inum, const int nall, double **host_x, int *host_type, - double *sublo, double *subhi, int *tag, int **nspecial, - int **special, const bool eflag, const bool vflag, + double *sublo, double *subhi, tagint *tag, int **nspecial, + tagint **special, const bool eflag, const bool vflag, const bool eatom, const bool vatom, int &host_start, int **ilist, int **jnum, const double cpu_time, bool &success); @@ -59,9 +62,6 @@ void beck_gpu_compute(const int ago, const int inum, const int nall, const double cpu_time, bool &success); double beck_gpu_bytes(); -using namespace LAMMPS_NS; -using namespace MathSpecial; - /* ---------------------------------------------------------------------- */ PairBeckGPU::PairBeckGPU(LAMMPS *lmp) : PairBeck(lmp), gpu_mode(GPU_FORCE) diff --git a/src/GPU/pair_born_coul_long_gpu.cpp b/src/GPU/pair_born_coul_long_gpu.cpp index 073d25ed22..a9fd7a703e 100644 --- a/src/GPU/pair_born_coul_long_gpu.cpp +++ b/src/GPU/pair_born_coul_long_gpu.cpp @@ -46,6 +46,9 @@ #define A4 -1.453152027 #define A5 1.061405429 +using namespace LAMMPS_NS; +using namespace MathConst; + // External functions from cuda library for atom decomposition int borncl_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv, @@ -61,8 +64,8 @@ int borncl_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv, void borncl_gpu_clear(); int** borncl_gpu_compute_n(const int ago, const int inum_full, const int nall, double **host_x, int *host_type, double *sublo, - double *subhi, int *tag, int **nspecial, - int **special, const bool eflag, const bool vflag, + double *subhi, tagint *tag, int **nspecial, + tagint **special, const bool eflag, const bool vflag, const bool eatom, const bool vatom, int &host_start, int **ilist, int **jnum, const double cpu_time, bool &success, double *host_q, double *boxlo, @@ -75,9 +78,6 @@ void borncl_gpu_compute(const int ago, const int inum_full, const int nall, const int nlocal, double *boxlo, double *prd); double borncl_gpu_bytes(); -using namespace LAMMPS_NS; -using namespace MathConst; - /* ---------------------------------------------------------------------- */ PairBornCoulLongGPU::PairBornCoulLongGPU(LAMMPS *lmp) : diff --git a/src/GPU/pair_born_coul_wolf_gpu.cpp b/src/GPU/pair_born_coul_wolf_gpu.cpp index aa6c989f81..af0d79905d 100644 --- a/src/GPU/pair_born_coul_wolf_gpu.cpp +++ b/src/GPU/pair_born_coul_wolf_gpu.cpp @@ -37,6 +37,9 @@ #include "string.h" #include "gpu_extra.h" +using namespace LAMMPS_NS; +using namespace MathConst; + // External functions from cuda library for atom decomposition int borncw_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv, @@ -52,8 +55,8 @@ int borncw_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv, void borncw_gpu_clear(); int ** borncw_gpu_compute_n(const int ago, const int inum_full, const int nall, double **host_x, int *host_type, double *sublo, - double *subhi, int *tag, int **nspecial, - int **special, const bool eflag, const bool vflag, + double *subhi, tagint *tag, int **nspecial, + tagint **special, const bool eflag, const bool vflag, const bool eatom, const bool vatom, int &host_start, int **ilist, int **jnum, const double cpu_time, bool &success, double *host_q, double *boxlo, @@ -66,9 +69,6 @@ void borncw_gpu_compute(const int ago, const int inum_full, const int nall, const int nlocal, double *boxlo, double *prd); double borncw_gpu_bytes(); -using namespace LAMMPS_NS; -using namespace MathConst; - /* ---------------------------------------------------------------------- */ PairBornCoulWolfGPU::PairBornCoulWolfGPU(LAMMPS *lmp) : PairBornCoulWolf(lmp), diff --git a/src/GPU/pair_born_gpu.cpp b/src/GPU/pair_born_gpu.cpp index edd84a6a11..9a95aa3680 100644 --- a/src/GPU/pair_born_gpu.cpp +++ b/src/GPU/pair_born_gpu.cpp @@ -36,6 +36,8 @@ #include "string.h" #include "gpu_extra.h" +using namespace LAMMPS_NS; + // External functions from cuda library for atom decomposition int born_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv, @@ -48,8 +50,8 @@ int born_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv, void born_gpu_clear(); int ** born_gpu_compute_n(const int ago, const int inum_full, const int nall, double **host_x, int *host_type, - double *sublo, double *subhi, int *tag, int **nspecial, - int **special, const bool eflag, const bool vflag, + double *sublo, double *subhi, tagint *tag, int **nspecial, + tagint **special, const bool eflag, const bool vflag, const bool eatom, const bool vatom, int &host_start, int **ilist, int **jnum, const double cpu_time, bool &success); @@ -60,8 +62,6 @@ void born_gpu_compute(const int ago, const int inum_full, const int nall, const double cpu_time, bool &success); double born_gpu_bytes(); -using namespace LAMMPS_NS; - /* ---------------------------------------------------------------------- */ PairBornGPU::PairBornGPU(LAMMPS *lmp) : PairBorn(lmp), gpu_mode(GPU_FORCE) diff --git a/src/GPU/pair_buck_coul_cut_gpu.cpp b/src/GPU/pair_buck_coul_cut_gpu.cpp index 9a7485713b..f3a7c04418 100644 --- a/src/GPU/pair_buck_coul_cut_gpu.cpp +++ b/src/GPU/pair_buck_coul_cut_gpu.cpp @@ -35,6 +35,8 @@ #include "string.h" #include "gpu_extra.h" +using namespace LAMMPS_NS; + // External functions from cuda library for atom decomposition int buckc_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv, @@ -48,8 +50,8 @@ int buckc_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv, void buckc_gpu_clear(); int ** buckc_gpu_compute_n(const int ago, const int inum_full, const int nall, double **host_x, int *host_type, double *sublo, - double *subhi, int *tag, int **nspecial, - int **special, const bool eflag, const bool vflag, + double *subhi, tagint *tag, int **nspecial, + tagint **special, const bool eflag, const bool vflag, const bool eatom, const bool vatom, int &host_start, int **ilist, int **jnum, const double cpu_time, bool &success, double *host_q, double *boxlo, @@ -62,8 +64,6 @@ void buckc_gpu_compute(const int ago, const int inum_full, const int nall, const int nlocal, double *boxlo, double *prd); double buckc_gpu_bytes(); -using namespace LAMMPS_NS; - /* ---------------------------------------------------------------------- */ PairBuckCoulCutGPU::PairBuckCoulCutGPU(LAMMPS *lmp) : PairBuckCoulCut(lmp), diff --git a/src/GPU/pair_buck_coul_long_gpu.cpp b/src/GPU/pair_buck_coul_long_gpu.cpp index 6787062a09..752e45e0c3 100644 --- a/src/GPU/pair_buck_coul_long_gpu.cpp +++ b/src/GPU/pair_buck_coul_long_gpu.cpp @@ -44,6 +44,8 @@ #define A4 -1.453152027 #define A5 1.061405429 +using namespace LAMMPS_NS; + // External functions from cuda library for atom decomposition int buckcl_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv, @@ -57,8 +59,8 @@ int buckcl_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv, void buckcl_gpu_clear(); int** buckcl_gpu_compute_n(const int ago, const int inum_full, const int nall, double **host_x, int *host_type, double *sublo, - double *subhi, int *tag, int **nspecial, - int **special, const bool eflag, const bool vflag, + double *subhi, tagint *tag, int **nspecial, + tagint **special, const bool eflag, const bool vflag, const bool eatom, const bool vatom, int &host_start, int **ilist, int **jnum, const double cpu_time, bool &success, double *host_q, double *boxlo, @@ -71,8 +73,6 @@ void buckcl_gpu_compute(const int ago, const int inum_full, const int nall, const int nlocal, double *boxlo, double *prd); double buckcl_gpu_bytes(); -using namespace LAMMPS_NS; - /* ---------------------------------------------------------------------- */ PairBuckCoulLongGPU::PairBuckCoulLongGPU(LAMMPS *lmp) : diff --git a/src/GPU/pair_buck_gpu.cpp b/src/GPU/pair_buck_gpu.cpp index 56443acff2..c96161d913 100644 --- a/src/GPU/pair_buck_gpu.cpp +++ b/src/GPU/pair_buck_gpu.cpp @@ -35,6 +35,8 @@ #include "string.h" #include "gpu_extra.h" +using namespace LAMMPS_NS; + // External functions from cuda library for atom decomposition int buck_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv, @@ -46,8 +48,8 @@ int buck_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv, void buck_gpu_clear(); int ** buck_gpu_compute_n(const int ago, const int inum_full, const int nall, double **host_x, int *host_type, double *sublo, - double *subhi, int *tag, int **nspecial, - int **special, const bool eflag, const bool vflag, + double *subhi, tagint *tag, int **nspecial, + tagint **special, const bool eflag, const bool vflag, const bool eatom, const bool vatom, int &host_start, int **ilist, int **jnum, const double cpu_time, bool &success); @@ -58,8 +60,6 @@ void buck_gpu_compute(const int ago, const int inum_full, const int nall, const double cpu_time, bool &success); double buck_gpu_bytes(); -using namespace LAMMPS_NS; - /* ---------------------------------------------------------------------- */ PairBuckGPU::PairBuckGPU(LAMMPS *lmp) : PairBuck(lmp), gpu_mode(GPU_FORCE) diff --git a/src/GPU/pair_colloid_gpu.cpp b/src/GPU/pair_colloid_gpu.cpp index b2ed92192d..59cde0c337 100644 --- a/src/GPU/pair_colloid_gpu.cpp +++ b/src/GPU/pair_colloid_gpu.cpp @@ -36,6 +36,8 @@ #include "string.h" #include "gpu_extra.h" +using namespace LAMMPS_NS; + // External functions from cuda library for atom decomposition int colloid_gpu_init(const int ntypes, double **cutsq, double **host_lj1, @@ -49,8 +51,8 @@ int colloid_gpu_init(const int ntypes, double **cutsq, double **host_lj1, void colloid_gpu_clear(); int ** colloid_gpu_compute_n(const int ago, const int inum, const int nall, double **host_x, int *host_type, - double *sublo, double *subhi, int *tag, int **nspecial, - int **special, const bool eflag, const bool vflag, + double *sublo, double *subhi, tagint *tag, int **nspecial, + tagint **special, const bool eflag, const bool vflag, const bool eatom, const bool vatom, int &host_start, int **ilist, int **jnum, const double cpu_time, bool &success); @@ -61,8 +63,6 @@ void colloid_gpu_compute(const int ago, const int inum, const int nall, const double cpu_time, bool &success); double colloid_gpu_bytes(); -using namespace LAMMPS_NS; - /* ---------------------------------------------------------------------- */ PairColloidGPU::PairColloidGPU(LAMMPS *lmp) : PairColloid(lmp), gpu_mode(GPU_FORCE) diff --git a/src/GPU/pair_coul_dsf_gpu.cpp b/src/GPU/pair_coul_dsf_gpu.cpp index f632fc072a..dc7e8a1d23 100644 --- a/src/GPU/pair_coul_dsf_gpu.cpp +++ b/src/GPU/pair_coul_dsf_gpu.cpp @@ -36,6 +36,15 @@ #include "gpu_extra.h" #define MY_PIS 1.77245385090551602729 +#define EWALD_F 1.12837917 +#define EWALD_P 0.3275911 +#define A1 0.254829592 +#define A2 -0.284496736 +#define A3 1.421413741 +#define A4 -1.453152027 +#define A5 1.061405429 + +using namespace LAMMPS_NS; // External functions from cuda library for atom decomposition @@ -49,8 +58,8 @@ int cdsf_gpu_init(const int ntypes, const int nlocal, const int nall, void cdsf_gpu_clear(); int ** cdsf_gpu_compute_n(const int ago, const int inum, const int nall, double **host_x, int *host_type, - double *sublo, double *subhi, int *tag, int **nspecial, - int **special, const bool eflag, const bool vflag, + double *sublo, double *subhi, tagint *tag, int **nspecial, + tagint **special, const bool eflag, const bool vflag, const bool eatom, const bool vatom, int &host_start, int **ilist, int **jnum, const double cpu_time, bool &success, double *host_q, double *boxlo, @@ -64,16 +73,6 @@ void cdsf_gpu_compute(const int ago, const int inum, double *boxlo, double *prd); double cdsf_gpu_bytes(); -using namespace LAMMPS_NS; - -#define EWALD_F 1.12837917 -#define EWALD_P 0.3275911 -#define A1 0.254829592 -#define A2 -0.284496736 -#define A3 1.421413741 -#define A4 -1.453152027 -#define A5 1.061405429 - /* ---------------------------------------------------------------------- */ PairCoulDSFGPU::PairCoulDSFGPU(LAMMPS *lmp) : PairCoulDSF(lmp), diff --git a/src/GPU/pair_coul_long_gpu.cpp b/src/GPU/pair_coul_long_gpu.cpp index f4c4eff99a..5acad5aa88 100644 --- a/src/GPU/pair_coul_long_gpu.cpp +++ b/src/GPU/pair_coul_long_gpu.cpp @@ -44,6 +44,8 @@ #define A4 -1.453152027 #define A5 1.061405429 +using namespace LAMMPS_NS; + // External functions from cuda library for atom decomposition int cl_gpu_init(const int nlocal, const int nall, const int max_nbors, @@ -53,8 +55,8 @@ int cl_gpu_init(const int nlocal, const int nall, const int max_nbors, void cl_gpu_clear(); int ** cl_gpu_compute_n(const int ago, const int inum, const int nall, double **host_x, int *host_type, - double *sublo, double *subhi, int *tag, - int **nspecial, int **special, const bool eflag, + double *sublo, double *subhi, tagint *tag, + int **nspecial, tagint **special, const bool eflag, const bool vflag, const bool eatom, const bool vatom, int &host_start, int **ilist, int **jnum, const double cpu_time, bool &success, double *host_q, @@ -67,8 +69,6 @@ void cl_gpu_compute(const int ago, const int inum, const int nall, const int nlocal, double *boxlo, double *prd); double cl_gpu_bytes(); -using namespace LAMMPS_NS; - /* ---------------------------------------------------------------------- */ PairCoulLongGPU::PairCoulLongGPU(LAMMPS *lmp) : diff --git a/src/GPU/pair_eam_gpu.cpp b/src/GPU/pair_eam_gpu.cpp index 102d74babd..847391ea51 100644 --- a/src/GPU/pair_eam_gpu.cpp +++ b/src/GPU/pair_eam_gpu.cpp @@ -31,10 +31,10 @@ #include "neigh_request.h" #include "gpu_extra.h" -using namespace LAMMPS_NS; - #define MAXLINE 1024 +using namespace LAMMPS_NS; + // External functions from cuda library for atom decomposition int eam_gpu_init(const int ntypes, double host_cutforcesq, @@ -49,7 +49,7 @@ int eam_gpu_init(const int ntypes, double host_cutforcesq, void eam_gpu_clear(); int** eam_gpu_compute_n(const int ago, const int inum_full, const int nall, double **host_x, int *host_type, double *sublo, - double *subhi, int *tag, int **nspecial, int **special, + double *subhi, tagint *tag, int **nspecial, tagint **special, const bool eflag, const bool vflag, const bool eatom, const bool vatom, int &host_start, int **ilist, int **jnum, const double cpu_time, bool &success, diff --git a/src/GPU/pair_gauss_gpu.cpp b/src/GPU/pair_gauss_gpu.cpp index 05c2aedc86..8ea04d403b 100644 --- a/src/GPU/pair_gauss_gpu.cpp +++ b/src/GPU/pair_gauss_gpu.cpp @@ -36,6 +36,8 @@ #include "string.h" #include "gpu_extra.h" +using namespace LAMMPS_NS; + // External functions from cuda library for atom decomposition int gauss_gpu_init(const int ntypes, double **cutsq, double **host_a, @@ -45,8 +47,8 @@ int gauss_gpu_init(const int ntypes, double **cutsq, double **host_a, void gauss_gpu_clear(); int ** gauss_gpu_compute_n(const int ago, const int inum, const int nall, double **host_x, int *host_type, - double *sublo, double *subhi, int *tag, int **nspecial, - int **special, const bool eflag, const bool vflag, + double *sublo, double *subhi, tagint *tag, int **nspecial, + tagint **special, const bool eflag, const bool vflag, const bool eatom, const bool vatom, int &host_start, int **ilist, int **jnum, const double cpu_time, bool &success); @@ -57,8 +59,6 @@ void gauss_gpu_compute(const int ago, const int inum, const int nall, const double cpu_time, bool &success); double gauss_gpu_bytes(); -using namespace LAMMPS_NS; - /* ---------------------------------------------------------------------- */ PairGaussGPU::PairGaussGPU(LAMMPS *lmp) : PairGauss(lmp), gpu_mode(GPU_FORCE) diff --git a/src/GPU/pair_gayberne_gpu.cpp b/src/GPU/pair_gayberne_gpu.cpp index ec12cdc423..8af4f24a71 100644 --- a/src/GPU/pair_gayberne_gpu.cpp +++ b/src/GPU/pair_gayberne_gpu.cpp @@ -37,6 +37,8 @@ #include "string.h" #include "gpu_extra.h" +using namespace LAMMPS_NS; + // External functions from cuda library for atom decomposition int gb_gpu_init(const int ntypes, const double gamma, const double upsilon, @@ -50,7 +52,7 @@ int gb_gpu_init(const int ntypes, const double gamma, const double upsilon, void gb_gpu_clear(); int ** gb_gpu_compute_n(const int ago, const int inum, const int nall, double **host_x, int *host_type, double *sublo, - double *subhi, int *tag, int **nspecial, int **special, + double *subhi, tagint *tag, int **nspecial, tagint **special, const bool eflag, const bool vflag, const bool eatom, const bool vatom, int &host_start, int **ilist, int **jnum, const double cpu_time, @@ -62,8 +64,6 @@ int * gb_gpu_compute(const int ago, const int inum, const int nall, const double cpu_time, bool &success, double **host_quat); double gb_gpu_bytes(); -using namespace LAMMPS_NS; - enum{SPHERE_SPHERE,SPHERE_ELLIPSE,ELLIPSE_SPHERE,ELLIPSE_ELLIPSE}; /* ---------------------------------------------------------------------- */ diff --git a/src/GPU/pair_lj96_cut_gpu.cpp b/src/GPU/pair_lj96_cut_gpu.cpp index cd61efe8ed..516c22c086 100644 --- a/src/GPU/pair_lj96_cut_gpu.cpp +++ b/src/GPU/pair_lj96_cut_gpu.cpp @@ -35,6 +35,8 @@ #include "string.h" #include "gpu_extra.h" +using namespace LAMMPS_NS; + // External functions from cuda library for atom decomposition int lj96_gpu_init(const int ntypes, double **cutsq, double **host_lj1, @@ -45,8 +47,8 @@ int lj96_gpu_init(const int ntypes, double **cutsq, double **host_lj1, void lj96_gpu_clear(); int ** lj96_gpu_compute_n(const int ago, const int inum, const int nall, double **host_x, int *host_type, double *sublo, - double *subhi, int *tag, int **nspecial, - int **special, const bool eflag, const bool vflag, + double *subhi, tagint *tag, int **nspecial, + tagint **special, const bool eflag, const bool vflag, const bool eatom, const bool vatom, int &host_start, int **ilist, int **jnum, const double cpu_time, bool &success); @@ -57,8 +59,6 @@ void lj96_gpu_compute(const int ago, const int inum, const int nall, const double cpu_time, bool &success); double lj96_gpu_bytes(); -using namespace LAMMPS_NS; - /* ---------------------------------------------------------------------- */ PairLJ96CutGPU::PairLJ96CutGPU(LAMMPS *lmp) : PairLJ96Cut(lmp), gpu_mode(GPU_FORCE) diff --git a/src/GPU/pair_lj_charmm_coul_long_gpu.cpp b/src/GPU/pair_lj_charmm_coul_long_gpu.cpp index 226486e92d..d77c39e90f 100644 --- a/src/GPU/pair_lj_charmm_coul_long_gpu.cpp +++ b/src/GPU/pair_lj_charmm_coul_long_gpu.cpp @@ -44,6 +44,8 @@ #define A4 -1.453152027 #define A5 1.061405429 +using namespace LAMMPS_NS; + // External functions from cuda library for atom decomposition int crml_gpu_init(const int ntypes, double cut_bothsq, double **host_lj1, @@ -59,8 +61,8 @@ int crml_gpu_init(const int ntypes, double cut_bothsq, double **host_lj1, void crml_gpu_clear(); int ** crml_gpu_compute_n(const int ago, const int inum, const int nall, double **host_x, int *host_type, - double *sublo, double *subhi, int *tag, - int **nspecial, int **special, const bool eflag, + double *sublo, double *subhi, tagint *tag, + int **nspecial, tagint **special, const bool eflag, const bool vflag, const bool eatom, const bool vatom, int &host_start, int **ilist, int **jnum, const double cpu_time, bool &success, double *host_q, @@ -73,8 +75,6 @@ void crml_gpu_compute(const int ago, const int inum, const int nall, const int nlocal, double *boxlo, double *prd); double crml_gpu_bytes(); -using namespace LAMMPS_NS; - /* ---------------------------------------------------------------------- */ PairLJCharmmCoulLongGPU::PairLJCharmmCoulLongGPU(LAMMPS *lmp) : diff --git a/src/GPU/pair_lj_class2_coul_long_gpu.cpp b/src/GPU/pair_lj_class2_coul_long_gpu.cpp index 9c02f93c18..a1417ab6ed 100644 --- a/src/GPU/pair_lj_class2_coul_long_gpu.cpp +++ b/src/GPU/pair_lj_class2_coul_long_gpu.cpp @@ -44,6 +44,8 @@ #define A4 -1.453152027 #define A5 1.061405429 +using namespace LAMMPS_NS; + // External functions from cuda library for atom decomposition int c2cl_gpu_init(const int ntypes, double **cutsq, double **host_lj1, @@ -57,8 +59,8 @@ int c2cl_gpu_init(const int ntypes, double **cutsq, double **host_lj1, void c2cl_gpu_clear(); int ** c2cl_gpu_compute_n(const int ago, const int inum, const int nall, double **host_x, int *host_type, - double *sublo, double *subhi, int *tag, - int **nspecial, int **special, const bool eflag, + double *sublo, double *subhi, tagint *tag, + int **nspecial, tagint **special, const bool eflag, const bool vflag, const bool eatom, const bool vatom, int &host_start, int **ilist, int **jnum, const double cpu_time, bool &success, double *host_q, @@ -71,8 +73,6 @@ void c2cl_gpu_compute(const int ago, const int inum, const int nall, const int nlocal, double *boxlo, double *prd); double c2cl_gpu_bytes(); -using namespace LAMMPS_NS; - /* ---------------------------------------------------------------------- */ PairLJClass2CoulLongGPU::PairLJClass2CoulLongGPU(LAMMPS *lmp) : diff --git a/src/GPU/pair_lj_class2_gpu.cpp b/src/GPU/pair_lj_class2_gpu.cpp index 8e1100b097..8ae2561246 100644 --- a/src/GPU/pair_lj_class2_gpu.cpp +++ b/src/GPU/pair_lj_class2_gpu.cpp @@ -35,6 +35,8 @@ #include "string.h" #include "gpu_extra.h" +using namespace LAMMPS_NS; + // External functions from cuda library for atom decomposition int lj96_gpu_init(const int ntypes, double **cutsq, double **host_lj1, @@ -45,8 +47,8 @@ int lj96_gpu_init(const int ntypes, double **cutsq, double **host_lj1, void lj96_gpu_clear(); int ** lj96_gpu_compute_n(const int ago, const int inum, const int nall, double **host_x, int *host_type, double *sublo, - double *subhi, int *tag, int **nspecial, - int **special, const bool eflag, const bool vflag, + double *subhi, tagint *tag, int **nspecial, + tagint **special, const bool eflag, const bool vflag, const bool eatom, const bool vatom, int &host_start, int **ilist, int **jnum, const double cpu_time, bool &success); @@ -57,8 +59,6 @@ void lj96_gpu_compute(const int ago, const int inum, const int nall, const double cpu_time, bool &success); double lj96_gpu_bytes(); -using namespace LAMMPS_NS; - /* ---------------------------------------------------------------------- */ PairLJClass2GPU::PairLJClass2GPU(LAMMPS *lmp) : PairLJClass2(lmp), gpu_mode(GPU_FORCE) diff --git a/src/GPU/pair_lj_cut_coul_cut_gpu.cpp b/src/GPU/pair_lj_cut_coul_cut_gpu.cpp index 8d83ceb255..43edaa67bc 100644 --- a/src/GPU/pair_lj_cut_coul_cut_gpu.cpp +++ b/src/GPU/pair_lj_cut_coul_cut_gpu.cpp @@ -35,6 +35,8 @@ #include "string.h" #include "gpu_extra.h" +using namespace LAMMPS_NS; + // External functions from cuda library for atom decomposition int ljc_gpu_init(const int ntypes, double **cutsq, double **host_lj1, @@ -47,8 +49,8 @@ int ljc_gpu_init(const int ntypes, double **cutsq, double **host_lj1, void ljc_gpu_clear(); int ** ljc_gpu_compute_n(const int ago, const int inum, const int nall, double **host_x, int *host_type, - double *sublo, double *subhi, int *tag, int **nspecial, - int **special, const bool eflag, const bool vflag, + double *sublo, double *subhi, tagint *tag, int **nspecial, + tagint **special, const bool eflag, const bool vflag, const bool eatom, const bool vatom, int &host_start, int **ilist, int **jnum, const double cpu_time, bool &success, double *host_q, double *boxlo, @@ -62,8 +64,6 @@ void ljc_gpu_compute(const int ago, const int inum, double *boxlo, double *prd); double ljc_gpu_bytes(); -using namespace LAMMPS_NS; - /* ---------------------------------------------------------------------- */ PairLJCutCoulCutGPU::PairLJCutCoulCutGPU(LAMMPS *lmp) : PairLJCutCoulCut(lmp), gpu_mode(GPU_FORCE) diff --git a/src/GPU/pair_lj_cut_coul_debye_gpu.cpp b/src/GPU/pair_lj_cut_coul_debye_gpu.cpp index e4c756c7f7..0b7fca3002 100644 --- a/src/GPU/pair_lj_cut_coul_debye_gpu.cpp +++ b/src/GPU/pair_lj_cut_coul_debye_gpu.cpp @@ -36,6 +36,8 @@ #include "string.h" #include "gpu_extra.h" +using namespace LAMMPS_NS; + // External functions from cuda library for atom decomposition int ljcd_gpu_init(const int ntypes, double **cutsq, double **host_lj1, @@ -49,8 +51,8 @@ int ljcd_gpu_init(const int ntypes, double **cutsq, double **host_lj1, void ljcd_gpu_clear(); int ** ljcd_gpu_compute_n(const int ago, const int inum, const int nall, double **host_x, int *host_type, - double *sublo, double *subhi, int *tag, int **nspecial, - int **special, const bool eflag, const bool vflag, + double *sublo, double *subhi, tagint *tag, int **nspecial, + tagint **special, const bool eflag, const bool vflag, const bool eatom, const bool vatom, int &host_start, int **ilist, int **jnum, const double cpu_time, bool &success, double *host_q, double *boxlo, @@ -64,8 +66,6 @@ void ljcd_gpu_compute(const int ago, const int inum, const int nall, double *boxlo, double *prd); double ljcd_gpu_bytes(); -using namespace LAMMPS_NS; - /* ---------------------------------------------------------------------- */ PairLJCutCoulDebyeGPU::PairLJCutCoulDebyeGPU(LAMMPS *lmp) : diff --git a/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp b/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp index 7822c4e675..ea61ea3ebc 100644 --- a/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp +++ b/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp @@ -36,6 +36,15 @@ #include "gpu_extra.h" #define MY_PIS 1.77245385090551602729 +#define EWALD_F 1.12837917 +#define EWALD_P 0.3275911 +#define A1 0.254829592 +#define A2 -0.284496736 +#define A3 1.421413741 +#define A4 -1.453152027 +#define A5 1.061405429 + +using namespace LAMMPS_NS; // External functions from cuda library for atom decomposition @@ -51,8 +60,8 @@ int ljd_gpu_init(const int ntypes, double **cutsq, double **host_lj1, void ljd_gpu_clear(); int ** ljd_gpu_compute_n(const int ago, const int inum, const int nall, double **host_x, int *host_type, - double *sublo, double *subhi, int *tag, int **nspecial, - int **special, const bool eflag, const bool vflag, + double *sublo, double *subhi, tagint *tag, int **nspecial, + tagint **special, const bool eflag, const bool vflag, const bool eatom, const bool vatom, int &host_start, int **ilist, int **jnum, const double cpu_time, bool &success, double *host_q, double *boxlo, @@ -66,16 +75,6 @@ void ljd_gpu_compute(const int ago, const int inum, double *boxlo, double *prd); double ljd_gpu_bytes(); -using namespace LAMMPS_NS; - -#define EWALD_F 1.12837917 -#define EWALD_P 0.3275911 -#define A1 0.254829592 -#define A2 -0.284496736 -#define A3 1.421413741 -#define A4 -1.453152027 -#define A5 1.061405429 - /* ---------------------------------------------------------------------- */ PairLJCutCoulDSFGPU::PairLJCutCoulDSFGPU(LAMMPS *lmp) : PairLJCutCoulDSF(lmp), gpu_mode(GPU_FORCE) diff --git a/src/GPU/pair_lj_cut_coul_long_gpu.cpp b/src/GPU/pair_lj_cut_coul_long_gpu.cpp index 513034facb..bd64c92e85 100644 --- a/src/GPU/pair_lj_cut_coul_long_gpu.cpp +++ b/src/GPU/pair_lj_cut_coul_long_gpu.cpp @@ -44,6 +44,8 @@ #define A4 -1.453152027 #define A5 1.061405429 +using namespace LAMMPS_NS; + // External functions from cuda library for atom decomposition int ljcl_gpu_init(const int ntypes, double **cutsq, double **host_lj1, @@ -57,8 +59,8 @@ int ljcl_gpu_init(const int ntypes, double **cutsq, double **host_lj1, void ljcl_gpu_clear(); int ** ljcl_gpu_compute_n(const int ago, const int inum, const int nall, double **host_x, int *host_type, - double *sublo, double *subhi, int *tag, - int **nspecial, int **special, const bool eflag, + double *sublo, double *subhi, tagint *tag, + int **nspecial, tagint **special, const bool eflag, const bool vflag, const bool eatom, const bool vatom, int &host_start, int **ilist, int **jnum, const double cpu_time, bool &success, double *host_q, @@ -71,8 +73,6 @@ void ljcl_gpu_compute(const int ago, const int inum, const int nall, const int nlocal, double *boxlo, double *prd); double ljcl_gpu_bytes(); -using namespace LAMMPS_NS; - /* ---------------------------------------------------------------------- */ PairLJCutCoulLongGPU::PairLJCutCoulLongGPU(LAMMPS *lmp) : diff --git a/src/GPU/pair_lj_cut_coul_msm_gpu.cpp b/src/GPU/pair_lj_cut_coul_msm_gpu.cpp index c9fad77f61..78e0243c36 100644 --- a/src/GPU/pair_lj_cut_coul_msm_gpu.cpp +++ b/src/GPU/pair_lj_cut_coul_msm_gpu.cpp @@ -37,6 +37,8 @@ #include "string.h" #include "gpu_extra.h" +using namespace LAMMPS_NS; + // External functions from cuda library for atom decomposition int ljcm_gpu_init(const int ntypes, double **cutsq, double **host_lj1, @@ -50,8 +52,8 @@ int ljcm_gpu_init(const int ntypes, double **cutsq, double **host_lj1, void ljcm_gpu_clear(); int ** ljcm_gpu_compute_n(const int ago, const int inum, const int nall, double **host_x, int *host_type, - double *sublo, double *subhi, int *tag, int **nspecial, - int **special, const bool eflag, const bool vflag, + double *sublo, double *subhi, tagint *tag, int **nspecial, + tagint **special, const bool eflag, const bool vflag, const bool eatom, const bool vatom, int &host_start, int **ilist, int **jnum, const double cpu_time, bool &success, double *host_q, double *boxlo, double *prd); @@ -63,8 +65,6 @@ void ljcm_gpu_compute(const int ago, const int inum, const int nall, const int nlocal, double *boxlo, double *prd); double ljcm_gpu_bytes(); -using namespace LAMMPS_NS; - /* ---------------------------------------------------------------------- */ PairLJCutCoulMSMGPU::PairLJCutCoulMSMGPU(LAMMPS *lmp) : diff --git a/src/GPU/pair_lj_cut_dipole_cut_gpu.cpp b/src/GPU/pair_lj_cut_dipole_cut_gpu.cpp index e70cc3af85..65d037e524 100755 --- a/src/GPU/pair_lj_cut_dipole_cut_gpu.cpp +++ b/src/GPU/pair_lj_cut_dipole_cut_gpu.cpp @@ -36,6 +36,8 @@ #include "string.h" #include "gpu_extra.h" +using namespace LAMMPS_NS; + // External functions from cuda library for atom decomposition int dpl_gpu_init(const int ntypes, double **cutsq, double **host_lj1, @@ -48,8 +50,8 @@ int dpl_gpu_init(const int ntypes, double **cutsq, double **host_lj1, void dpl_gpu_clear(); int ** dpl_gpu_compute_n(const int ago, const int inum, const int nall, double **host_x, int *host_type, - double *sublo, double *subhi, int *tag, - int **nspecial, int **special, const bool eflag, + double *sublo, double *subhi, tagint *tag, + int **nspecial, tagint **special, const bool eflag, const bool vflag, const bool eatom, const bool vatom, int &host_start, int **ilist, int **jnum, const double cpu_time, bool &success, @@ -64,8 +66,6 @@ void dpl_gpu_compute(const int ago, const int inum, const int nlocal, double *boxlo, double *prd); double dpl_gpu_bytes(); -using namespace LAMMPS_NS; - /* ---------------------------------------------------------------------- */ PairLJCutDipoleCutGPU::PairLJCutDipoleCutGPU(LAMMPS *lmp) : PairLJCutDipoleCut(lmp), diff --git a/src/GPU/pair_lj_cut_gpu.cpp b/src/GPU/pair_lj_cut_gpu.cpp index 3d4db278c6..01d3053f09 100644 --- a/src/GPU/pair_lj_cut_gpu.cpp +++ b/src/GPU/pair_lj_cut_gpu.cpp @@ -35,6 +35,8 @@ #include "string.h" #include "gpu_extra.h" +using namespace LAMMPS_NS; + // External functions from cuda library for atom decomposition int ljl_gpu_init(const int ntypes, double **cutsq, double **host_lj1, @@ -45,8 +47,8 @@ int ljl_gpu_init(const int ntypes, double **cutsq, double **host_lj1, void ljl_gpu_clear(); int ** ljl_gpu_compute_n(const int ago, const int inum, const int nall, double **host_x, int *host_type, - double *sublo, double *subhi, int *tag, int **nspecial, - int **special, const bool eflag, const bool vflag, + double *sublo, double *subhi, tagint *tag, int **nspecial, + tagint **special, const bool eflag, const bool vflag, const bool eatom, const bool vatom, int &host_start, int **ilist, int **jnum, const double cpu_time, bool &success); @@ -57,8 +59,6 @@ void ljl_gpu_compute(const int ago, const int inum, const int nall, const double cpu_time, bool &success); double ljl_gpu_bytes(); -using namespace LAMMPS_NS; - /* ---------------------------------------------------------------------- */ PairLJCutGPU::PairLJCutGPU(LAMMPS *lmp) : PairLJCut(lmp), gpu_mode(GPU_FORCE) diff --git a/src/GPU/pair_lj_expand_gpu.cpp b/src/GPU/pair_lj_expand_gpu.cpp index 11f5495b8e..521af1c03e 100644 --- a/src/GPU/pair_lj_expand_gpu.cpp +++ b/src/GPU/pair_lj_expand_gpu.cpp @@ -35,6 +35,8 @@ #include "string.h" #include "gpu_extra.h" +using namespace LAMMPS_NS; + // External functions from cuda library for atom decomposition int lje_gpu_init(const int ntypes, double **cutsq, double **host_lj1, @@ -46,8 +48,8 @@ int lje_gpu_init(const int ntypes, double **cutsq, double **host_lj1, void lje_gpu_clear(); int ** lje_gpu_compute_n(const int ago, const int inum, const int nall, double **host_x, int *host_type, double *sublo, - double *subhi, int *tag, int **nspecial, - int **special, const bool eflag, const bool vflag, + double *subhi, tagint *tag, int **nspecial, + tagint **special, const bool eflag, const bool vflag, const bool eatom, const bool vatom, int &host_start, int **ilist, int **jnum, const double cpu_time, bool &success); @@ -58,8 +60,6 @@ void lje_gpu_compute(const int ago, const int inum, const int nall, const double cpu_time, bool &success); double lje_gpu_bytes(); -using namespace LAMMPS_NS; - /* ---------------------------------------------------------------------- */ PairLJExpandGPU::PairLJExpandGPU(LAMMPS *lmp) : PairLJExpand(lmp), gpu_mode(GPU_FORCE) diff --git a/src/GPU/pair_lj_gromacs_gpu.cpp b/src/GPU/pair_lj_gromacs_gpu.cpp index 97d2f53884..d3d10c6a10 100644 --- a/src/GPU/pair_lj_gromacs_gpu.cpp +++ b/src/GPU/pair_lj_gromacs_gpu.cpp @@ -37,6 +37,8 @@ #include "kspace.h" #include "gpu_extra.h" +using namespace LAMMPS_NS; + // External functions from cuda library for atom decomposition int ljgrm_gpu_init(const int ntypes, double **cutsq, double **host_lj1, @@ -50,8 +52,8 @@ int ljgrm_gpu_init(const int ntypes, double **cutsq, double **host_lj1, void ljgrm_gpu_clear(); int ** ljgrm_gpu_compute_n(const int ago, const int inum_full, const int nall, double **host_x, int *host_type, - double *sublo, double *subhi, int *tag, int **nspecial, - int **special, const bool eflag, const bool vflag, + double *sublo, double *subhi, tagint *tag, int **nspecial, + tagint **special, const bool eflag, const bool vflag, const bool eatom, const bool vatom, int &host_start, int **ilist, int **jnum, const double cpu_time, bool &success); @@ -62,9 +64,6 @@ void ljgrm_gpu_compute(const int ago, const int inum_full, const int nall, const double cpu_time, bool &success); double ljgrm_gpu_bytes(); - -using namespace LAMMPS_NS; - /* ---------------------------------------------------------------------- */ PairLJGromacsGPU::PairLJGromacsGPU(LAMMPS *lmp) : diff --git a/src/GPU/pair_lj_sdk_coul_long_gpu.cpp b/src/GPU/pair_lj_sdk_coul_long_gpu.cpp index 6fd58dd0f5..2f33c17d02 100644 --- a/src/GPU/pair_lj_sdk_coul_long_gpu.cpp +++ b/src/GPU/pair_lj_sdk_coul_long_gpu.cpp @@ -44,6 +44,8 @@ #define A4 -1.453152027 #define A5 1.061405429 +using namespace LAMMPS_NS; + // External functions from cuda library for atom decomposition int cmml_gpu_init(const int ntypes, double **cutsq, int **lj_type, @@ -57,8 +59,8 @@ int cmml_gpu_init(const int ntypes, double **cutsq, int **lj_type, void cmml_gpu_clear(); int ** cmml_gpu_compute_n(const int ago, const int inum, const int nall, double **host_x, int *host_type, double *sublo, - double *subhi, int *tag, int **nspecial, - int **special, const bool eflag, const bool vflag, + double *subhi, tagint *tag, int **nspecial, + tagint **special, const bool eflag, const bool vflag, const bool eatom, const bool vatom, int &host_start, int **ilist, int **jnum, const double cpu_time, bool &success, double *host_q, double *boxlo, @@ -73,7 +75,7 @@ double cmml_gpu_bytes(); #include "lj_sdk_common.h" -using namespace LAMMPS_NS; + using namespace LJSDKParms; /* ---------------------------------------------------------------------- */ diff --git a/src/GPU/pair_lj_sdk_gpu.cpp b/src/GPU/pair_lj_sdk_gpu.cpp index 745433458b..8adfd1f3dd 100644 --- a/src/GPU/pair_lj_sdk_gpu.cpp +++ b/src/GPU/pair_lj_sdk_gpu.cpp @@ -35,6 +35,8 @@ #include "string.h" #include "gpu_extra.h" +using namespace LAMMPS_NS; + // External functions from cuda library for atom decomposition int cmm_gpu_init(const int ntypes, double **cutsq, int **cg_types, @@ -46,8 +48,8 @@ int cmm_gpu_init(const int ntypes, double **cutsq, int **cg_types, void cmm_gpu_clear(); int ** cmm_gpu_compute_n(const int ago, const int inum, const int nall, double **host_x, int *host_type, double *sublo, - double *subhi, int *tag, int **nspecial, - int **special, const bool eflag, const bool vflag, + double *subhi, tagint *tag, int **nspecial, + tagint **special, const bool eflag, const bool vflag, const bool eatom, const bool vatom, int &host_start, int **ilist, int **jnum, const double cpu_time, bool &success); @@ -60,7 +62,6 @@ double cmm_gpu_bytes(); #include "lj_sdk_common.h" -using namespace LAMMPS_NS; using namespace LJSDKParms; /* ---------------------------------------------------------------------- */ diff --git a/src/GPU/pair_lj_sf_dipole_sf_gpu.cpp b/src/GPU/pair_lj_sf_dipole_sf_gpu.cpp index dfe482b82b..33f6a712d9 100755 --- a/src/GPU/pair_lj_sf_dipole_sf_gpu.cpp +++ b/src/GPU/pair_lj_sf_dipole_sf_gpu.cpp @@ -36,6 +36,8 @@ #include "string.h" #include "gpu_extra.h" +using namespace LAMMPS_NS; + // External functions from cuda library for atom decomposition int dplsf_gpu_init(const int ntypes, double **cutsq, double **host_lj1, @@ -48,8 +50,8 @@ int dplsf_gpu_init(const int ntypes, double **cutsq, double **host_lj1, void dplsf_gpu_clear(); int ** dplsf_gpu_compute_n(const int ago, const int inum, const int nall, double **host_x, int *host_type, - double *sublo, double *subhi, int *tag, int **nspecial, - int **special, const bool eflag, const bool vflag, + double *sublo, double *subhi, tagint *tag, int **nspecial, + tagint **special, const bool eflag, const bool vflag, const bool eatom, const bool vatom, int &host_start, int **ilist, int **jnum, const double cpu_time, bool &success, double *host_q, double **host_mu, @@ -63,8 +65,6 @@ void dplsf_gpu_compute(const int ago, const int inum, double *boxlo, double *prd); double dplsf_gpu_bytes(); -using namespace LAMMPS_NS; - /* ---------------------------------------------------------------------- */ PairLJSFDipoleSFGPU::PairLJSFDipoleSFGPU(LAMMPS *lmp) : PairLJSFDipoleSF(lmp), diff --git a/src/GPU/pair_mie_cut_gpu.cpp b/src/GPU/pair_mie_cut_gpu.cpp index b4771d5956..e92f5bf925 100644 --- a/src/GPU/pair_mie_cut_gpu.cpp +++ b/src/GPU/pair_mie_cut_gpu.cpp @@ -36,6 +36,8 @@ #include "string.h" #include "gpu_extra.h" +using namespace LAMMPS_NS; + // External functions from cuda library for atom decomposition int mie_gpu_init(const int ntypes, double **cutsq, double **host_mie1, @@ -47,8 +49,8 @@ int mie_gpu_init(const int ntypes, double **cutsq, double **host_mie1, void mie_gpu_clear(); int ** mie_gpu_compute_n(const int ago, const int inum, const int nall, double **host_x, int *host_type, - double *sublo, double *subhi, int *tag, int **nspecial, - int **special, const bool eflag, const bool vflag, + double *sublo, double *subhi, tagint *tag, int **nspecial, + tagint **special, const bool eflag, const bool vflag, const bool eatom, const bool vatom, int &host_start, int **ilist, int **jnum, const double cpu_time, bool &success); @@ -59,8 +61,6 @@ void mie_gpu_compute(const int ago, const int inum, const int nall, const double cpu_time, bool &success); double mie_gpu_bytes(); -using namespace LAMMPS_NS; - /* ---------------------------------------------------------------------- */ PairMIECutGPU::PairMIECutGPU(LAMMPS *lmp) : PairMIECut(lmp), gpu_mode(GPU_FORCE) diff --git a/src/GPU/pair_morse_gpu.cpp b/src/GPU/pair_morse_gpu.cpp index 0deae8ef12..c24f1f2615 100644 --- a/src/GPU/pair_morse_gpu.cpp +++ b/src/GPU/pair_morse_gpu.cpp @@ -35,6 +35,8 @@ #include "string.h" #include "gpu_extra.h" +using namespace LAMMPS_NS; + // External functions from cuda library for atom decomposition int mor_gpu_init(const int ntypes, double **cutsq, double **host_morse1, @@ -45,8 +47,8 @@ int mor_gpu_init(const int ntypes, double **cutsq, double **host_morse1, void mor_gpu_clear(); int ** mor_gpu_compute_n(const int ago, const int inum, const int nall, double **host_x, int *host_type, - double *sublo, double *subhi, int *tag, int **nspecial, - int **special, const bool eflag, const bool vflag, + double *sublo, double *subhi, tagint *tag, int **nspecial, + tagint **special, const bool eflag, const bool vflag, const bool eatom, const bool vatom, int &host_start, int **ilist, int **jnum, const double cpu_time, bool &success); @@ -57,8 +59,6 @@ void mor_gpu_compute(const int ago, const int inum, const int nall, const double cpu_time, bool &success); double mor_gpu_bytes(); -using namespace LAMMPS_NS; - /* ---------------------------------------------------------------------- */ PairMorseGPU::PairMorseGPU(LAMMPS *lmp) : PairMorse(lmp), gpu_mode(GPU_FORCE) diff --git a/src/GPU/pair_resquared_gpu.cpp b/src/GPU/pair_resquared_gpu.cpp index 07cf75906e..4bc0903139 100644 --- a/src/GPU/pair_resquared_gpu.cpp +++ b/src/GPU/pair_resquared_gpu.cpp @@ -37,6 +37,8 @@ #include "string.h" #include "gpu_extra.h" +using namespace LAMMPS_NS; + // External functions from cuda library for atom decomposition int re_gpu_init(const int ntypes, double **shape, double **well, @@ -49,7 +51,7 @@ int re_gpu_init(const int ntypes, double **shape, double **well, void re_gpu_clear(); int ** re_gpu_compute_n(const int ago, const int inum, const int nall, double **host_x, int *host_type, double *sublo, - double *subhi, int *tag, int **nspecial, int **special, + double *subhi, tagint *tag, int **nspecial, tagint **special, const bool eflag, const bool vflag, const bool eatom, const bool vatom, int &host_start, int **ilist, int **jnum, const double cpu_time, @@ -61,8 +63,6 @@ int * re_gpu_compute(const int ago, const int inum, const int nall, const double cpu_time, bool &success, double **host_quat); double re_gpu_bytes(); -using namespace LAMMPS_NS; - enum{SPHERE_SPHERE,SPHERE_ELLIPSE,ELLIPSE_SPHERE,ELLIPSE_ELLIPSE}; /* ---------------------------------------------------------------------- */ diff --git a/src/GPU/pair_soft_gpu.cpp b/src/GPU/pair_soft_gpu.cpp index f6efaf2feb..d4d5f10111 100644 --- a/src/GPU/pair_soft_gpu.cpp +++ b/src/GPU/pair_soft_gpu.cpp @@ -37,6 +37,8 @@ #include "gpu_extra.h" #include "math_const.h" +using namespace LAMMPS_NS; + // External functions from cuda library for atom decomposition int soft_gpu_init(const int ntypes, double **cutsq, double **prefactor, @@ -46,8 +48,8 @@ int soft_gpu_init(const int ntypes, double **cutsq, double **prefactor, void soft_gpu_clear(); int ** soft_gpu_compute_n(const int ago, const int inum, const int nall, double **host_x, int *host_type, - double *sublo, double *subhi, int *tag, int **nspecial, - int **special, const bool eflag, const bool vflag, + double *sublo, double *subhi, tagint *tag, int **nspecial, + tagint **special, const bool eflag, const bool vflag, const bool eatom, const bool vatom, int &host_start, int **ilist, int **jnum, const double cpu_time, bool &success); @@ -58,7 +60,7 @@ void soft_gpu_compute(const int ago, const int inum, const int nall, const double cpu_time, bool &success); double soft_gpu_bytes(); -using namespace LAMMPS_NS; + using namespace MathConst; /* ---------------------------------------------------------------------- */ diff --git a/src/GPU/pair_sw_gpu.cpp b/src/GPU/pair_sw_gpu.cpp index db7a1f6617..d27b45da36 100644 --- a/src/GPU/pair_sw_gpu.cpp +++ b/src/GPU/pair_sw_gpu.cpp @@ -33,6 +33,8 @@ #include "domain.h" #include "gpu_extra.h" +using namespace LAMMPS_NS; + // External functions from cuda library for atom decomposition int sw_gpu_init(const int ntypes, const int inum, const int nall, const int max_nbors, @@ -47,8 +49,8 @@ int sw_gpu_init(const int ntypes, const int inum, const int nall, const int max_ void sw_gpu_clear(); int ** sw_gpu_compute_n(const int ago, const int inum, const int nall, double **host_x, int *host_type, - double *sublo, double *subhi, int *tag, int **nspecial, - int **special, const bool eflag, const bool vflag, + double *sublo, double *subhi, tagint *tag, int **nspecial, + tagint **special, const bool eflag, const bool vflag, const bool eatom, const bool vatom, int &host_start, int **ilist, int **jnum, const double cpu_time, bool &success); @@ -61,8 +63,6 @@ double sw_gpu_bytes(); extern double lmp_gpu_forces(double **f, double **tor, double *eatom, double **vatom, double *virial, double &ecoul); -using namespace LAMMPS_NS; - #define MAXLINE 1024 #define DELTA 4 diff --git a/src/GPU/pair_table_gpu.cpp b/src/GPU/pair_table_gpu.cpp index 797ac8268d..35045bb2c9 100644 --- a/src/GPU/pair_table_gpu.cpp +++ b/src/GPU/pair_table_gpu.cpp @@ -40,6 +40,8 @@ #define SPLINE 2 #define BITMAP 3 +using namespace LAMMPS_NS; + // External functions from cuda library for atom decomposition int table_gpu_init(const int ntypes, double **cutsq, @@ -51,8 +53,8 @@ int table_gpu_init(const int ntypes, double **cutsq, void table_gpu_clear(); int ** table_gpu_compute_n(const int ago, const int inum, const int nall, double **host_x, int *host_type, double *sublo, - double *subhi, int *tag, int **nspecial, - int **special, const bool eflag, const bool vflag, + double *subhi, tagint *tag, int **nspecial, + tagint **special, const bool eflag, const bool vflag, const bool eatom, const bool vatom, int &host_start, int **ilist, int **jnum, const double cpu_time, bool &success); @@ -63,8 +65,6 @@ void table_gpu_compute(const int ago, const int inum, const int nall, const double cpu_time, bool &success); double table_gpu_bytes(); -using namespace LAMMPS_NS; - /* ---------------------------------------------------------------------- */ PairTableGPU::PairTableGPU(LAMMPS *lmp) : PairTable(lmp), diff --git a/src/GPU/pair_yukawa_colloid_gpu.cpp b/src/GPU/pair_yukawa_colloid_gpu.cpp index 4cd7c6bba5..dfff5465ed 100644 --- a/src/GPU/pair_yukawa_colloid_gpu.cpp +++ b/src/GPU/pair_yukawa_colloid_gpu.cpp @@ -36,6 +36,8 @@ #include "string.h" #include "gpu_extra.h" +using namespace LAMMPS_NS; + // External functions from cuda library for atom decomposition int ykcolloid_gpu_init(const int ntypes, double **cutsq, double **host_a, @@ -46,8 +48,8 @@ int ykcolloid_gpu_init(const int ntypes, double **cutsq, double **host_a, void ykcolloid_gpu_clear(); int ** ykcolloid_gpu_compute_n(const int ago, const int inum_full, const int nall, double **host_x, int *host_type, - double *sublo, double *subhi, int *tag, int **nspecial, - int **special, const bool eflag, const bool vflag, + double *sublo, double *subhi, tagint *tag, int **nspecial, + tagint **special, const bool eflag, const bool vflag, const bool eatom, const bool vatom, int &host_start, int **ilist, int **jnum, const double cpu_time, bool &success, double *host_rad); @@ -59,8 +61,6 @@ void ykcolloid_gpu_compute(const int ago, const int inum_full, const double cpu_time, bool &success, double *host_rad); double ykcolloid_gpu_bytes(); -using namespace LAMMPS_NS; - /* ---------------------------------------------------------------------- */ PairYukawaColloidGPU::PairYukawaColloidGPU(LAMMPS *lmp) : PairYukawaColloid(lmp), diff --git a/src/GPU/pair_yukawa_gpu.cpp b/src/GPU/pair_yukawa_gpu.cpp index 49554e5469..c120f6a890 100644 --- a/src/GPU/pair_yukawa_gpu.cpp +++ b/src/GPU/pair_yukawa_gpu.cpp @@ -35,6 +35,8 @@ #include "string.h" #include "gpu_extra.h" +using namespace LAMMPS_NS; + // External functions from cuda library for atom decomposition int yukawa_gpu_init(const int ntypes, double **cutsq, double kappa, @@ -45,8 +47,8 @@ int yukawa_gpu_init(const int ntypes, double **cutsq, double kappa, void yukawa_gpu_clear(); int ** yukawa_gpu_compute_n(const int ago, const int inum_full, const int nall, double **host_x, int *host_type, double *sublo, - double *subhi, int *tag, int **nspecial, - int **special, const bool eflag, const bool vflag, + double *subhi, tagint *tag, int **nspecial, + tagint **special, const bool eflag, const bool vflag, const bool eatom, const bool vatom, int &host_start, int **ilist, int **jnum, const double cpu_time, bool &success); @@ -57,8 +59,6 @@ void yukawa_gpu_compute(const int ago, const int inum_full, const int nall, const double cpu_time, bool &success); double yukawa_gpu_bytes(); -using namespace LAMMPS_NS; - /* ---------------------------------------------------------------------- */ PairYukawaGPU::PairYukawaGPU(LAMMPS *lmp) : PairYukawa(lmp),