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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11334 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-01-25 23:52:50 +00:00
parent af931f23d0
commit dc585528b2
38 changed files with 164 additions and 166 deletions
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4
src/GPU/fix_gpu.cpp
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@ -11,10 +11,6 @@
See the README file in the top-level LAMMPS directory. 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 "string.h"
#include "stdlib.h" #include "stdlib.h"
#include "fix_gpu.h" #include "fix_gpu.h"

10
src/GPU/pair_beck_gpu.cpp
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@ -37,6 +37,9 @@
#include "gpu_extra.h" #include "gpu_extra.h"
#include "math_special.h" #include "math_special.h"
using namespace LAMMPS_NS;
using namespace MathSpecial;
// External functions from cuda library for atom decomposition // External functions from cuda library for atom decomposition
int beck_gpu_init(const int ntypes, double **cutsq, double **host_aa, 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(); void beck_gpu_clear();
int ** beck_gpu_compute_n(const int ago, const int inum, int ** beck_gpu_compute_n(const int ago, const int inum,
const int nall, double **host_x, int *host_type, const int nall, double **host_x, int *host_type,
double *sublo, double *subhi, int *tag, int **nspecial, double *sublo, double *subhi, tagint *tag, int **nspecial,
int **special, const bool eflag, const bool vflag, tagint **special, const bool eflag, const bool vflag,
const bool eatom, const bool vatom, int &host_start, const bool eatom, const bool vatom, int &host_start,
int **ilist, int **jnum, int **ilist, int **jnum,
const double cpu_time, bool &success); 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); const double cpu_time, bool &success);
double beck_gpu_bytes(); double beck_gpu_bytes();
using namespace LAMMPS_NS;
using namespace MathSpecial;
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
PairBeckGPU::PairBeckGPU(LAMMPS *lmp) : PairBeck(lmp), gpu_mode(GPU_FORCE) PairBeckGPU::PairBeckGPU(LAMMPS *lmp) : PairBeck(lmp), gpu_mode(GPU_FORCE)

10
src/GPU/pair_born_coul_long_gpu.cpp
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@ -46,6 +46,9 @@
#define A4 -1.453152027 #define A4 -1.453152027
#define A5 1.061405429 #define A5 1.061405429
using namespace LAMMPS_NS;
using namespace MathConst;
// External functions from cuda library for atom decomposition // External functions from cuda library for atom decomposition
int borncl_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv, 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(); void borncl_gpu_clear();
int** borncl_gpu_compute_n(const int ago, const int inum_full, const int nall, int** borncl_gpu_compute_n(const int ago, const int inum_full, const int nall,
double **host_x, int *host_type, double *sublo, double **host_x, int *host_type, double *sublo,
double *subhi, int *tag, int **nspecial, double *subhi, tagint *tag, int **nspecial,
int **special, const bool eflag, const bool vflag, tagint **special, const bool eflag, const bool vflag,
const bool eatom, const bool vatom, int &host_start, const bool eatom, const bool vatom, int &host_start,
int **ilist, int **jnum, const double cpu_time, int **ilist, int **jnum, const double cpu_time,
bool &success, double *host_q, double *boxlo, 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); const int nlocal, double *boxlo, double *prd);
double borncl_gpu_bytes(); double borncl_gpu_bytes();
using namespace LAMMPS_NS;
using namespace MathConst;
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
PairBornCoulLongGPU::PairBornCoulLongGPU(LAMMPS *lmp) : PairBornCoulLongGPU::PairBornCoulLongGPU(LAMMPS *lmp) :

10
src/GPU/pair_born_coul_wolf_gpu.cpp
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@ -37,6 +37,9 @@
#include "string.h" #include "string.h"
#include "gpu_extra.h" #include "gpu_extra.h"
using namespace LAMMPS_NS;
using namespace MathConst;
// External functions from cuda library for atom decomposition // External functions from cuda library for atom decomposition
int borncw_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv, 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(); void borncw_gpu_clear();
int ** borncw_gpu_compute_n(const int ago, const int inum_full, const int nall, int ** borncw_gpu_compute_n(const int ago, const int inum_full, const int nall,
double **host_x, int *host_type, double *sublo, double **host_x, int *host_type, double *sublo,
double *subhi, int *tag, int **nspecial, double *subhi, tagint *tag, int **nspecial,
int **special, const bool eflag, const bool vflag, tagint **special, const bool eflag, const bool vflag,
const bool eatom, const bool vatom, int &host_start, const bool eatom, const bool vatom, int &host_start,
int **ilist, int **jnum, const double cpu_time, int **ilist, int **jnum, const double cpu_time,
bool &success, double *host_q, double *boxlo, 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); const int nlocal, double *boxlo, double *prd);
double borncw_gpu_bytes(); double borncw_gpu_bytes();
using namespace LAMMPS_NS;
using namespace MathConst;
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
PairBornCoulWolfGPU::PairBornCoulWolfGPU(LAMMPS *lmp) : PairBornCoulWolf(lmp), PairBornCoulWolfGPU::PairBornCoulWolfGPU(LAMMPS *lmp) : PairBornCoulWolf(lmp),

8
src/GPU/pair_born_gpu.cpp
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@ -36,6 +36,8 @@
#include "string.h" #include "string.h"
#include "gpu_extra.h" #include "gpu_extra.h"
using namespace LAMMPS_NS;
// External functions from cuda library for atom decomposition // External functions from cuda library for atom decomposition
int born_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv, 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(); void born_gpu_clear();
int ** born_gpu_compute_n(const int ago, const int inum_full, int ** born_gpu_compute_n(const int ago, const int inum_full,
const int nall, double **host_x, int *host_type, const int nall, double **host_x, int *host_type,
double *sublo, double *subhi, int *tag, int **nspecial, double *sublo, double *subhi, tagint *tag, int **nspecial,
int **special, const bool eflag, const bool vflag, tagint **special, const bool eflag, const bool vflag,
const bool eatom, const bool vatom, int &host_start, const bool eatom, const bool vatom, int &host_start,
int **ilist, int **jnum, const double cpu_time, int **ilist, int **jnum, const double cpu_time,
bool &success); 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); const double cpu_time, bool &success);
double born_gpu_bytes(); double born_gpu_bytes();
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
PairBornGPU::PairBornGPU(LAMMPS *lmp) : PairBorn(lmp), gpu_mode(GPU_FORCE) PairBornGPU::PairBornGPU(LAMMPS *lmp) : PairBorn(lmp), gpu_mode(GPU_FORCE)

8
src/GPU/pair_buck_coul_cut_gpu.cpp
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@ -35,6 +35,8 @@
#include "string.h" #include "string.h"
#include "gpu_extra.h" #include "gpu_extra.h"
using namespace LAMMPS_NS;
// External functions from cuda library for atom decomposition // External functions from cuda library for atom decomposition
int buckc_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv, 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(); void buckc_gpu_clear();
int ** buckc_gpu_compute_n(const int ago, const int inum_full, const int nall, int ** buckc_gpu_compute_n(const int ago, const int inum_full, const int nall,
double **host_x, int *host_type, double *sublo, double **host_x, int *host_type, double *sublo,
double *subhi, int *tag, int **nspecial, double *subhi, tagint *tag, int **nspecial,
int **special, const bool eflag, const bool vflag, tagint **special, const bool eflag, const bool vflag,
const bool eatom, const bool vatom, int &host_start, const bool eatom, const bool vatom, int &host_start,
int **ilist, int **jnum, const double cpu_time, int **ilist, int **jnum, const double cpu_time,
bool &success, double *host_q, double *boxlo, 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); const int nlocal, double *boxlo, double *prd);
double buckc_gpu_bytes(); double buckc_gpu_bytes();
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
PairBuckCoulCutGPU::PairBuckCoulCutGPU(LAMMPS *lmp) : PairBuckCoulCut(lmp), PairBuckCoulCutGPU::PairBuckCoulCutGPU(LAMMPS *lmp) : PairBuckCoulCut(lmp),

8
src/GPU/pair_buck_coul_long_gpu.cpp
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@ -44,6 +44,8 @@
#define A4 -1.453152027 #define A4 -1.453152027
#define A5 1.061405429 #define A5 1.061405429
using namespace LAMMPS_NS;
// External functions from cuda library for atom decomposition // External functions from cuda library for atom decomposition
int buckcl_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv, 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(); void buckcl_gpu_clear();
int** buckcl_gpu_compute_n(const int ago, const int inum_full, const int nall, int** buckcl_gpu_compute_n(const int ago, const int inum_full, const int nall,
double **host_x, int *host_type, double *sublo, double **host_x, int *host_type, double *sublo,
double *subhi, int *tag, int **nspecial, double *subhi, tagint *tag, int **nspecial,
int **special, const bool eflag, const bool vflag, tagint **special, const bool eflag, const bool vflag,
const bool eatom, const bool vatom, int &host_start, const bool eatom, const bool vatom, int &host_start,
int **ilist, int **jnum, const double cpu_time, int **ilist, int **jnum, const double cpu_time,
bool &success, double *host_q, double *boxlo, 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); const int nlocal, double *boxlo, double *prd);
double buckcl_gpu_bytes(); double buckcl_gpu_bytes();
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
PairBuckCoulLongGPU::PairBuckCoulLongGPU(LAMMPS *lmp) : PairBuckCoulLongGPU::PairBuckCoulLongGPU(LAMMPS *lmp) :

8
src/GPU/pair_buck_gpu.cpp
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@ -35,6 +35,8 @@
#include "string.h" #include "string.h"
#include "gpu_extra.h" #include "gpu_extra.h"
using namespace LAMMPS_NS;
// External functions from cuda library for atom decomposition // External functions from cuda library for atom decomposition
int buck_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv, 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(); void buck_gpu_clear();
int ** buck_gpu_compute_n(const int ago, const int inum_full, const int nall, int ** buck_gpu_compute_n(const int ago, const int inum_full, const int nall,
double **host_x, int *host_type, double *sublo, double **host_x, int *host_type, double *sublo,
double *subhi, int *tag, int **nspecial, double *subhi, tagint *tag, int **nspecial,
int **special, const bool eflag, const bool vflag, tagint **special, const bool eflag, const bool vflag,
const bool eatom, const bool vatom, int &host_start, const bool eatom, const bool vatom, int &host_start,
int **ilist, int **jnum, const double cpu_time, int **ilist, int **jnum, const double cpu_time,
bool &success); 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); const double cpu_time, bool &success);
double buck_gpu_bytes(); double buck_gpu_bytes();
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
PairBuckGPU::PairBuckGPU(LAMMPS *lmp) : PairBuck(lmp), gpu_mode(GPU_FORCE) PairBuckGPU::PairBuckGPU(LAMMPS *lmp) : PairBuck(lmp), gpu_mode(GPU_FORCE)

8
src/GPU/pair_colloid_gpu.cpp
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@ -36,6 +36,8 @@
#include "string.h" #include "string.h"
#include "gpu_extra.h" #include "gpu_extra.h"
using namespace LAMMPS_NS;
// External functions from cuda library for atom decomposition // External functions from cuda library for atom decomposition
int colloid_gpu_init(const int ntypes, double **cutsq, double **host_lj1, 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(); void colloid_gpu_clear();
int ** colloid_gpu_compute_n(const int ago, const int inum, int ** colloid_gpu_compute_n(const int ago, const int inum,
const int nall, double **host_x, int *host_type, const int nall, double **host_x, int *host_type,
double *sublo, double *subhi, int *tag, int **nspecial, double *sublo, double *subhi, tagint *tag, int **nspecial,
int **special, const bool eflag, const bool vflag, tagint **special, const bool eflag, const bool vflag,
const bool eatom, const bool vatom, int &host_start, const bool eatom, const bool vatom, int &host_start,
int **ilist, int **jnum, int **ilist, int **jnum,
const double cpu_time, bool &success); 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); const double cpu_time, bool &success);
double colloid_gpu_bytes(); double colloid_gpu_bytes();
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
PairColloidGPU::PairColloidGPU(LAMMPS *lmp) : PairColloid(lmp), gpu_mode(GPU_FORCE) PairColloidGPU::PairColloidGPU(LAMMPS *lmp) : PairColloid(lmp), gpu_mode(GPU_FORCE)

23
src/GPU/pair_coul_dsf_gpu.cpp
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@ -36,6 +36,15 @@
#include "gpu_extra.h" #include "gpu_extra.h"
#define MY_PIS 1.77245385090551602729 #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 // 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(); void cdsf_gpu_clear();
int ** cdsf_gpu_compute_n(const int ago, const int inum, int ** cdsf_gpu_compute_n(const int ago, const int inum,
const int nall, double **host_x, int *host_type, const int nall, double **host_x, int *host_type,
double *sublo, double *subhi, int *tag, int **nspecial, double *sublo, double *subhi, tagint *tag, int **nspecial,
int **special, const bool eflag, const bool vflag, tagint **special, const bool eflag, const bool vflag,
const bool eatom, const bool vatom, int &host_start, const bool eatom, const bool vatom, int &host_start,
int **ilist, int **jnum, const double cpu_time, int **ilist, int **jnum, const double cpu_time,
bool &success, double *host_q, double *boxlo, 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 *boxlo, double *prd);
double cdsf_gpu_bytes(); 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), PairCoulDSFGPU::PairCoulDSFGPU(LAMMPS *lmp) : PairCoulDSF(lmp),

8
src/GPU/pair_coul_long_gpu.cpp
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@ -44,6 +44,8 @@
#define A4 -1.453152027 #define A4 -1.453152027
#define A5 1.061405429 #define A5 1.061405429
using namespace LAMMPS_NS;
// External functions from cuda library for atom decomposition // External functions from cuda library for atom decomposition
int cl_gpu_init(const int nlocal, const int nall, const int max_nbors, 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(); void cl_gpu_clear();
int ** cl_gpu_compute_n(const int ago, const int inum, int ** cl_gpu_compute_n(const int ago, const int inum,
const int nall, double **host_x, int *host_type, const int nall, double **host_x, int *host_type,
double *sublo, double *subhi, int *tag, double *sublo, double *subhi, tagint *tag,
int **nspecial, int **special, const bool eflag, int **nspecial, tagint **special, const bool eflag,
const bool vflag, const bool eatom, const bool vatom, const bool vflag, const bool eatom, const bool vatom,
int &host_start, int **ilist, int **jnum, int &host_start, int **ilist, int **jnum,
const double cpu_time, bool &success, double *host_q, 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); const int nlocal, double *boxlo, double *prd);
double cl_gpu_bytes(); double cl_gpu_bytes();
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
PairCoulLongGPU::PairCoulLongGPU(LAMMPS *lmp) : PairCoulLongGPU::PairCoulLongGPU(LAMMPS *lmp) :

6
src/GPU/pair_eam_gpu.cpp
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@ -31,10 +31,10 @@
#include "neigh_request.h" #include "neigh_request.h"
#include "gpu_extra.h" #include "gpu_extra.h"
using namespace LAMMPS_NS;
#define MAXLINE 1024 #define MAXLINE 1024
using namespace LAMMPS_NS;
// External functions from cuda library for atom decomposition // External functions from cuda library for atom decomposition
int eam_gpu_init(const int ntypes, double host_cutforcesq, 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(); void eam_gpu_clear();
int** eam_gpu_compute_n(const int ago, const int inum_full, const int nall, int** eam_gpu_compute_n(const int ago, const int inum_full, const int nall,
double **host_x, int *host_type, double *sublo, 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 eflag, const bool vflag, const bool eatom,
const bool vatom, int &host_start, int **ilist, const bool vatom, int &host_start, int **ilist,
int **jnum, const double cpu_time, bool &success, int **jnum, const double cpu_time, bool &success,

8
src/GPU/pair_gauss_gpu.cpp
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@ -36,6 +36,8 @@
#include "string.h" #include "string.h"
#include "gpu_extra.h" #include "gpu_extra.h"
using namespace LAMMPS_NS;
// External functions from cuda library for atom decomposition // External functions from cuda library for atom decomposition
int gauss_gpu_init(const int ntypes, double **cutsq, double **host_a, 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(); void gauss_gpu_clear();
int ** gauss_gpu_compute_n(const int ago, const int inum, int ** gauss_gpu_compute_n(const int ago, const int inum,
const int nall, double **host_x, int *host_type, const int nall, double **host_x, int *host_type,
double *sublo, double *subhi, int *tag, int **nspecial, double *sublo, double *subhi, tagint *tag, int **nspecial,
int **special, const bool eflag, const bool vflag, tagint **special, const bool eflag, const bool vflag,
const bool eatom, const bool vatom, int &host_start, const bool eatom, const bool vatom, int &host_start,
int **ilist, int **jnum, int **ilist, int **jnum,
const double cpu_time, bool &success); 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); const double cpu_time, bool &success);
double gauss_gpu_bytes(); double gauss_gpu_bytes();
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
PairGaussGPU::PairGaussGPU(LAMMPS *lmp) : PairGauss(lmp), gpu_mode(GPU_FORCE) PairGaussGPU::PairGaussGPU(LAMMPS *lmp) : PairGauss(lmp), gpu_mode(GPU_FORCE)

6
src/GPU/pair_gayberne_gpu.cpp
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@ -37,6 +37,8 @@
#include "string.h" #include "string.h"
#include "gpu_extra.h" #include "gpu_extra.h"
using namespace LAMMPS_NS;
// External functions from cuda library for atom decomposition // External functions from cuda library for atom decomposition
int gb_gpu_init(const int ntypes, const double gamma, const double upsilon, 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(); void gb_gpu_clear();
int ** gb_gpu_compute_n(const int ago, const int inum, const int nall, int ** gb_gpu_compute_n(const int ago, const int inum, const int nall,
double **host_x, int *host_type, double *sublo, 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 eflag, const bool vflag,
const bool eatom, const bool vatom, int &host_start, const bool eatom, const bool vatom, int &host_start,
int **ilist, int **jnum, const double cpu_time, 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); const double cpu_time, bool &success, double **host_quat);
double gb_gpu_bytes(); double gb_gpu_bytes();
using namespace LAMMPS_NS;
enum{SPHERE_SPHERE,SPHERE_ELLIPSE,ELLIPSE_SPHERE,ELLIPSE_ELLIPSE}; enum{SPHERE_SPHERE,SPHERE_ELLIPSE,ELLIPSE_SPHERE,ELLIPSE_ELLIPSE};
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */

8
src/GPU/pair_lj96_cut_gpu.cpp
View File

@ -35,6 +35,8 @@
#include "string.h" #include "string.h"
#include "gpu_extra.h" #include "gpu_extra.h"
using namespace LAMMPS_NS;
// External functions from cuda library for atom decomposition // External functions from cuda library for atom decomposition
int lj96_gpu_init(const int ntypes, double **cutsq, double **host_lj1, 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(); void lj96_gpu_clear();
int ** lj96_gpu_compute_n(const int ago, const int inum, const int nall, int ** lj96_gpu_compute_n(const int ago, const int inum, const int nall,
double **host_x, int *host_type, double *sublo, double **host_x, int *host_type, double *sublo,
double *subhi, int *tag, int **nspecial, double *subhi, tagint *tag, int **nspecial,
int **special, const bool eflag, const bool vflag, tagint **special, const bool eflag, const bool vflag,
const bool eatom, const bool vatom, int &host_start, const bool eatom, const bool vatom, int &host_start,
int **ilist, int **jnum, int **ilist, int **jnum,
const double cpu_time, bool &success); 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); const double cpu_time, bool &success);
double lj96_gpu_bytes(); double lj96_gpu_bytes();
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
PairLJ96CutGPU::PairLJ96CutGPU(LAMMPS *lmp) : PairLJ96Cut(lmp), gpu_mode(GPU_FORCE) PairLJ96CutGPU::PairLJ96CutGPU(LAMMPS *lmp) : PairLJ96Cut(lmp), gpu_mode(GPU_FORCE)

8
src/GPU/pair_lj_charmm_coul_long_gpu.cpp
View File

@ -44,6 +44,8 @@
#define A4 -1.453152027 #define A4 -1.453152027
#define A5 1.061405429 #define A5 1.061405429
using namespace LAMMPS_NS;
// External functions from cuda library for atom decomposition // External functions from cuda library for atom decomposition
int crml_gpu_init(const int ntypes, double cut_bothsq, double **host_lj1, 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(); void crml_gpu_clear();
int ** crml_gpu_compute_n(const int ago, const int inum, int ** crml_gpu_compute_n(const int ago, const int inum,
const int nall, double **host_x, int *host_type, const int nall, double **host_x, int *host_type,
double *sublo, double *subhi, int *tag, double *sublo, double *subhi, tagint *tag,
int **nspecial, int **special, const bool eflag, int **nspecial, tagint **special, const bool eflag,
const bool vflag, const bool eatom, const bool vatom, const bool vflag, const bool eatom, const bool vatom,
int &host_start, int **ilist, int **jnum, int &host_start, int **ilist, int **jnum,
const double cpu_time, bool &success, double *host_q, 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); const int nlocal, double *boxlo, double *prd);
double crml_gpu_bytes(); double crml_gpu_bytes();
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
PairLJCharmmCoulLongGPU::PairLJCharmmCoulLongGPU(LAMMPS *lmp) : PairLJCharmmCoulLongGPU::PairLJCharmmCoulLongGPU(LAMMPS *lmp) :

8
src/GPU/pair_lj_class2_coul_long_gpu.cpp
View File

@ -44,6 +44,8 @@
#define A4 -1.453152027 #define A4 -1.453152027
#define A5 1.061405429 #define A5 1.061405429
using namespace LAMMPS_NS;
// External functions from cuda library for atom decomposition // External functions from cuda library for atom decomposition
int c2cl_gpu_init(const int ntypes, double **cutsq, double **host_lj1, 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(); void c2cl_gpu_clear();
int ** c2cl_gpu_compute_n(const int ago, const int inum, int ** c2cl_gpu_compute_n(const int ago, const int inum,
const int nall, double **host_x, int *host_type, const int nall, double **host_x, int *host_type,
double *sublo, double *subhi, int *tag, double *sublo, double *subhi, tagint *tag,
int **nspecial, int **special, const bool eflag, int **nspecial, tagint **special, const bool eflag,
const bool vflag, const bool eatom, const bool vatom, const bool vflag, const bool eatom, const bool vatom,
int &host_start, int **ilist, int **jnum, int &host_start, int **ilist, int **jnum,
const double cpu_time, bool &success, double *host_q, 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); const int nlocal, double *boxlo, double *prd);
double c2cl_gpu_bytes(); double c2cl_gpu_bytes();
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
PairLJClass2CoulLongGPU::PairLJClass2CoulLongGPU(LAMMPS *lmp) : PairLJClass2CoulLongGPU::PairLJClass2CoulLongGPU(LAMMPS *lmp) :

8
src/GPU/pair_lj_class2_gpu.cpp
View File

@ -35,6 +35,8 @@
#include "string.h" #include "string.h"
#include "gpu_extra.h" #include "gpu_extra.h"
using namespace LAMMPS_NS;
// External functions from cuda library for atom decomposition // External functions from cuda library for atom decomposition
int lj96_gpu_init(const int ntypes, double **cutsq, double **host_lj1, 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(); void lj96_gpu_clear();
int ** lj96_gpu_compute_n(const int ago, const int inum, const int nall, int ** lj96_gpu_compute_n(const int ago, const int inum, const int nall,
double **host_x, int *host_type, double *sublo, double **host_x, int *host_type, double *sublo,
double *subhi, int *tag, int **nspecial, double *subhi, tagint *tag, int **nspecial,
int **special, const bool eflag, const bool vflag, tagint **special, const bool eflag, const bool vflag,
const bool eatom, const bool vatom, int &host_start, const bool eatom, const bool vatom, int &host_start,
int **ilist, int **jnum, int **ilist, int **jnum,
const double cpu_time, bool &success); 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); const double cpu_time, bool &success);
double lj96_gpu_bytes(); double lj96_gpu_bytes();
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
PairLJClass2GPU::PairLJClass2GPU(LAMMPS *lmp) : PairLJClass2(lmp), gpu_mode(GPU_FORCE) PairLJClass2GPU::PairLJClass2GPU(LAMMPS *lmp) : PairLJClass2(lmp), gpu_mode(GPU_FORCE)

8
src/GPU/pair_lj_cut_coul_cut_gpu.cpp
View File

@ -35,6 +35,8 @@
#include "string.h" #include "string.h"
#include "gpu_extra.h" #include "gpu_extra.h"
using namespace LAMMPS_NS;
// External functions from cuda library for atom decomposition // External functions from cuda library for atom decomposition
int ljc_gpu_init(const int ntypes, double **cutsq, double **host_lj1, 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(); void ljc_gpu_clear();
int ** ljc_gpu_compute_n(const int ago, const int inum, int ** ljc_gpu_compute_n(const int ago, const int inum,
const int nall, double **host_x, int *host_type, const int nall, double **host_x, int *host_type,
double *sublo, double *subhi, int *tag, int **nspecial, double *sublo, double *subhi, tagint *tag, int **nspecial,
int **special, const bool eflag, const bool vflag, tagint **special, const bool eflag, const bool vflag,
const bool eatom, const bool vatom, int &host_start, const bool eatom, const bool vatom, int &host_start,
int **ilist, int **jnum, const double cpu_time, int **ilist, int **jnum, const double cpu_time,
bool &success, double *host_q, double *boxlo, 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 *boxlo, double *prd);
double ljc_gpu_bytes(); double ljc_gpu_bytes();
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
PairLJCutCoulCutGPU::PairLJCutCoulCutGPU(LAMMPS *lmp) : PairLJCutCoulCut(lmp), gpu_mode(GPU_FORCE) PairLJCutCoulCutGPU::PairLJCutCoulCutGPU(LAMMPS *lmp) : PairLJCutCoulCut(lmp), gpu_mode(GPU_FORCE)

8
src/GPU/pair_lj_cut_coul_debye_gpu.cpp
View File

@ -36,6 +36,8 @@
#include "string.h" #include "string.h"
#include "gpu_extra.h" #include "gpu_extra.h"
using namespace LAMMPS_NS;
// External functions from cuda library for atom decomposition // External functions from cuda library for atom decomposition
int ljcd_gpu_init(const int ntypes, double **cutsq, double **host_lj1, 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(); void ljcd_gpu_clear();
int ** ljcd_gpu_compute_n(const int ago, const int inum, const int nall, int ** ljcd_gpu_compute_n(const int ago, const int inum, const int nall,
double **host_x, int *host_type, double **host_x, int *host_type,
double *sublo, double *subhi, int *tag, int **nspecial, double *sublo, double *subhi, tagint *tag, int **nspecial,
int **special, const bool eflag, const bool vflag, tagint **special, const bool eflag, const bool vflag,
const bool eatom, const bool vatom, int &host_start, const bool eatom, const bool vatom, int &host_start,
int **ilist, int **jnum, const double cpu_time, int **ilist, int **jnum, const double cpu_time,
bool &success, double *host_q, double *boxlo, 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 *boxlo, double *prd);
double ljcd_gpu_bytes(); double ljcd_gpu_bytes();
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
PairLJCutCoulDebyeGPU::PairLJCutCoulDebyeGPU(LAMMPS *lmp) : PairLJCutCoulDebyeGPU::PairLJCutCoulDebyeGPU(LAMMPS *lmp) :

23
src/GPU/pair_lj_cut_coul_dsf_gpu.cpp
View File

@ -36,6 +36,15 @@
#include "gpu_extra.h" #include "gpu_extra.h"
#define MY_PIS 1.77245385090551602729 #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 // 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(); void ljd_gpu_clear();
int ** ljd_gpu_compute_n(const int ago, const int inum, int ** ljd_gpu_compute_n(const int ago, const int inum,
const int nall, double **host_x, int *host_type, const int nall, double **host_x, int *host_type,
double *sublo, double *subhi, int *tag, int **nspecial, double *sublo, double *subhi, tagint *tag, int **nspecial,
int **special, const bool eflag, const bool vflag, tagint **special, const bool eflag, const bool vflag,
const bool eatom, const bool vatom, int &host_start, const bool eatom, const bool vatom, int &host_start,
int **ilist, int **jnum, const double cpu_time, int **ilist, int **jnum, const double cpu_time,
bool &success, double *host_q, double *boxlo, 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 *boxlo, double *prd);
double ljd_gpu_bytes(); 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) PairLJCutCoulDSFGPU::PairLJCutCoulDSFGPU(LAMMPS *lmp) : PairLJCutCoulDSF(lmp), gpu_mode(GPU_FORCE)

8
src/GPU/pair_lj_cut_coul_long_gpu.cpp
View File

@ -44,6 +44,8 @@
#define A4 -1.453152027 #define A4 -1.453152027
#define A5 1.061405429 #define A5 1.061405429
using namespace LAMMPS_NS;
// External functions from cuda library for atom decomposition // External functions from cuda library for atom decomposition
int ljcl_gpu_init(const int ntypes, double **cutsq, double **host_lj1, 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(); void ljcl_gpu_clear();
int ** ljcl_gpu_compute_n(const int ago, const int inum, int ** ljcl_gpu_compute_n(const int ago, const int inum,
const int nall, double **host_x, int *host_type, const int nall, double **host_x, int *host_type,
double *sublo, double *subhi, int *tag, double *sublo, double *subhi, tagint *tag,
int **nspecial, int **special, const bool eflag, int **nspecial, tagint **special, const bool eflag,
const bool vflag, const bool eatom, const bool vatom, const bool vflag, const bool eatom, const bool vatom,
int &host_start, int **ilist, int **jnum, int &host_start, int **ilist, int **jnum,
const double cpu_time, bool &success, double *host_q, 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); const int nlocal, double *boxlo, double *prd);
double ljcl_gpu_bytes(); double ljcl_gpu_bytes();
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
PairLJCutCoulLongGPU::PairLJCutCoulLongGPU(LAMMPS *lmp) : PairLJCutCoulLongGPU::PairLJCutCoulLongGPU(LAMMPS *lmp) :

8
src/GPU/pair_lj_cut_coul_msm_gpu.cpp
View File

@ -37,6 +37,8 @@
#include "string.h" #include "string.h"
#include "gpu_extra.h" #include "gpu_extra.h"
using namespace LAMMPS_NS;
// External functions from cuda library for atom decomposition // External functions from cuda library for atom decomposition
int ljcm_gpu_init(const int ntypes, double **cutsq, double **host_lj1, 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(); void ljcm_gpu_clear();
int ** ljcm_gpu_compute_n(const int ago, const int inum, int ** ljcm_gpu_compute_n(const int ago, const int inum,
const int nall, double **host_x, int *host_type, const int nall, double **host_x, int *host_type,
double *sublo, double *subhi, int *tag, int **nspecial, double *sublo, double *subhi, tagint *tag, int **nspecial,
int **special, const bool eflag, const bool vflag, tagint **special, const bool eflag, const bool vflag,
const bool eatom, const bool vatom, int &host_start, const bool eatom, const bool vatom, int &host_start,
int **ilist, int **jnum, const double cpu_time, int **ilist, int **jnum, const double cpu_time,
bool &success, double *host_q, double *boxlo, double *prd); 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); const int nlocal, double *boxlo, double *prd);
double ljcm_gpu_bytes(); double ljcm_gpu_bytes();
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
PairLJCutCoulMSMGPU::PairLJCutCoulMSMGPU(LAMMPS *lmp) : PairLJCutCoulMSMGPU::PairLJCutCoulMSMGPU(LAMMPS *lmp) :

8
src/GPU/pair_lj_cut_dipole_cut_gpu.cpp
View File

@ -36,6 +36,8 @@
#include "string.h" #include "string.h"
#include "gpu_extra.h" #include "gpu_extra.h"
using namespace LAMMPS_NS;
// External functions from cuda library for atom decomposition // External functions from cuda library for atom decomposition
int dpl_gpu_init(const int ntypes, double **cutsq, double **host_lj1, 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(); void dpl_gpu_clear();
int ** dpl_gpu_compute_n(const int ago, const int inum, int ** dpl_gpu_compute_n(const int ago, const int inum,
const int nall, double **host_x, int *host_type, const int nall, double **host_x, int *host_type,
double *sublo, double *subhi, int *tag, double *sublo, double *subhi, tagint *tag,
int **nspecial, int **special, const bool eflag, int **nspecial, tagint **special, const bool eflag,
const bool vflag, const bool eatom, const bool vatom, const bool vflag, const bool eatom, const bool vatom,
int &host_start, int **ilist, int **jnum, int &host_start, int **ilist, int **jnum,
const double cpu_time, bool &success, 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); const int nlocal, double *boxlo, double *prd);
double dpl_gpu_bytes(); double dpl_gpu_bytes();
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
PairLJCutDipoleCutGPU::PairLJCutDipoleCutGPU(LAMMPS *lmp) : PairLJCutDipoleCut(lmp), PairLJCutDipoleCutGPU::PairLJCutDipoleCutGPU(LAMMPS *lmp) : PairLJCutDipoleCut(lmp),

8
src/GPU/pair_lj_cut_gpu.cpp
View File

@ -35,6 +35,8 @@
#include "string.h" #include "string.h"
#include "gpu_extra.h" #include "gpu_extra.h"
using namespace LAMMPS_NS;
// External functions from cuda library for atom decomposition // External functions from cuda library for atom decomposition
int ljl_gpu_init(const int ntypes, double **cutsq, double **host_lj1, 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(); void ljl_gpu_clear();
int ** ljl_gpu_compute_n(const int ago, const int inum, int ** ljl_gpu_compute_n(const int ago, const int inum,
const int nall, double **host_x, int *host_type, const int nall, double **host_x, int *host_type,
double *sublo, double *subhi, int *tag, int **nspecial, double *sublo, double *subhi, tagint *tag, int **nspecial,
int **special, const bool eflag, const bool vflag, tagint **special, const bool eflag, const bool vflag,
const bool eatom, const bool vatom, int &host_start, const bool eatom, const bool vatom, int &host_start,
int **ilist, int **jnum, int **ilist, int **jnum,
const double cpu_time, bool &success); 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); const double cpu_time, bool &success);
double ljl_gpu_bytes(); double ljl_gpu_bytes();
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
PairLJCutGPU::PairLJCutGPU(LAMMPS *lmp) : PairLJCut(lmp), gpu_mode(GPU_FORCE) PairLJCutGPU::PairLJCutGPU(LAMMPS *lmp) : PairLJCut(lmp), gpu_mode(GPU_FORCE)

8
src/GPU/pair_lj_expand_gpu.cpp
View File

@ -35,6 +35,8 @@
#include "string.h" #include "string.h"
#include "gpu_extra.h" #include "gpu_extra.h"
using namespace LAMMPS_NS;
// External functions from cuda library for atom decomposition // External functions from cuda library for atom decomposition
int lje_gpu_init(const int ntypes, double **cutsq, double **host_lj1, 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(); void lje_gpu_clear();
int ** lje_gpu_compute_n(const int ago, const int inum, const int nall, int ** lje_gpu_compute_n(const int ago, const int inum, const int nall,
double **host_x, int *host_type, double *sublo, double **host_x, int *host_type, double *sublo,
double *subhi, int *tag, int **nspecial, double *subhi, tagint *tag, int **nspecial,
int **special, const bool eflag, const bool vflag, tagint **special, const bool eflag, const bool vflag,
const bool eatom, const bool vatom, int &host_start, const bool eatom, const bool vatom, int &host_start,
int **ilist, int **jnum, int **ilist, int **jnum,
const double cpu_time, bool &success); 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); const double cpu_time, bool &success);
double lje_gpu_bytes(); double lje_gpu_bytes();
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
PairLJExpandGPU::PairLJExpandGPU(LAMMPS *lmp) : PairLJExpand(lmp), gpu_mode(GPU_FORCE) PairLJExpandGPU::PairLJExpandGPU(LAMMPS *lmp) : PairLJExpand(lmp), gpu_mode(GPU_FORCE)

9
src/GPU/pair_lj_gromacs_gpu.cpp
View File

@ -37,6 +37,8 @@
#include "kspace.h" #include "kspace.h"
#include "gpu_extra.h" #include "gpu_extra.h"
using namespace LAMMPS_NS;
// External functions from cuda library for atom decomposition // External functions from cuda library for atom decomposition
int ljgrm_gpu_init(const int ntypes, double **cutsq, double **host_lj1, 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(); void ljgrm_gpu_clear();
int ** ljgrm_gpu_compute_n(const int ago, const int inum_full, int ** ljgrm_gpu_compute_n(const int ago, const int inum_full,
const int nall, double **host_x, int *host_type, const int nall, double **host_x, int *host_type,
double *sublo, double *subhi, int *tag, int **nspecial, double *sublo, double *subhi, tagint *tag, int **nspecial,
int **special, const bool eflag, const bool vflag, tagint **special, const bool eflag, const bool vflag,
const bool eatom, const bool vatom, int &host_start, const bool eatom, const bool vatom, int &host_start,
int **ilist, int **jnum, const double cpu_time, int **ilist, int **jnum, const double cpu_time,
bool &success); 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); const double cpu_time, bool &success);
double ljgrm_gpu_bytes(); double ljgrm_gpu_bytes();
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
PairLJGromacsGPU::PairLJGromacsGPU(LAMMPS *lmp) : PairLJGromacsGPU::PairLJGromacsGPU(LAMMPS *lmp) :

8
src/GPU/pair_lj_sdk_coul_long_gpu.cpp
View File

@ -44,6 +44,8 @@
#define A4 -1.453152027 #define A4 -1.453152027
#define A5 1.061405429 #define A5 1.061405429
using namespace LAMMPS_NS;
// External functions from cuda library for atom decomposition // External functions from cuda library for atom decomposition
int cmml_gpu_init(const int ntypes, double **cutsq, int **lj_type, 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(); void cmml_gpu_clear();
int ** cmml_gpu_compute_n(const int ago, const int inum, const int nall, int ** cmml_gpu_compute_n(const int ago, const int inum, const int nall,
double **host_x, int *host_type, double *sublo, double **host_x, int *host_type, double *sublo,
double *subhi, int *tag, int **nspecial, double *subhi, tagint *tag, int **nspecial,
int **special, const bool eflag, const bool vflag, tagint **special, const bool eflag, const bool vflag,
const bool eatom, const bool vatom, int &host_start, const bool eatom, const bool vatom, int &host_start,
int **ilist, int **jnum, const double cpu_time, int **ilist, int **jnum, const double cpu_time,
bool &success, double *host_q, double *boxlo, bool &success, double *host_q, double *boxlo,
@ -73,7 +75,7 @@ double cmml_gpu_bytes();
#include "lj_sdk_common.h" #include "lj_sdk_common.h"
using namespace LAMMPS_NS;
using namespace LJSDKParms; using namespace LJSDKParms;
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */

7
src/GPU/pair_lj_sdk_gpu.cpp
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@ -35,6 +35,8 @@
#include "string.h" #include "string.h"
#include "gpu_extra.h" #include "gpu_extra.h"
using namespace LAMMPS_NS;
// External functions from cuda library for atom decomposition // External functions from cuda library for atom decomposition
int cmm_gpu_init(const int ntypes, double **cutsq, int **cg_types, 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(); void cmm_gpu_clear();
int ** cmm_gpu_compute_n(const int ago, const int inum, const int nall, int ** cmm_gpu_compute_n(const int ago, const int inum, const int nall,
double **host_x, int *host_type, double *sublo, double **host_x, int *host_type, double *sublo,
double *subhi, int *tag, int **nspecial, double *subhi, tagint *tag, int **nspecial,
int **special, const bool eflag, const bool vflag, tagint **special, const bool eflag, const bool vflag,
const bool eatom, const bool vatom, int &host_start, const bool eatom, const bool vatom, int &host_start,
int **ilist, int **jnum, int **ilist, int **jnum,
const double cpu_time, bool &success); const double cpu_time, bool &success);
@ -60,7 +62,6 @@ double cmm_gpu_bytes();
#include "lj_sdk_common.h" #include "lj_sdk_common.h"
using namespace LAMMPS_NS;
using namespace LJSDKParms; using namespace LJSDKParms;
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */

8
src/GPU/pair_lj_sf_dipole_sf_gpu.cpp
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@ -36,6 +36,8 @@
#include "string.h" #include "string.h"
#include "gpu_extra.h" #include "gpu_extra.h"
using namespace LAMMPS_NS;
// External functions from cuda library for atom decomposition // External functions from cuda library for atom decomposition
int dplsf_gpu_init(const int ntypes, double **cutsq, double **host_lj1, 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(); void dplsf_gpu_clear();
int ** dplsf_gpu_compute_n(const int ago, const int inum, int ** dplsf_gpu_compute_n(const int ago, const int inum,
const int nall, double **host_x, int *host_type, const int nall, double **host_x, int *host_type,
double *sublo, double *subhi, int *tag, int **nspecial, double *sublo, double *subhi, tagint *tag, int **nspecial,
int **special, const bool eflag, const bool vflag, tagint **special, const bool eflag, const bool vflag,
const bool eatom, const bool vatom, int &host_start, const bool eatom, const bool vatom, int &host_start,
int **ilist, int **jnum, const double cpu_time, int **ilist, int **jnum, const double cpu_time,
bool &success, double *host_q, double **host_mu, 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 *boxlo, double *prd);
double dplsf_gpu_bytes(); double dplsf_gpu_bytes();
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
PairLJSFDipoleSFGPU::PairLJSFDipoleSFGPU(LAMMPS *lmp) : PairLJSFDipoleSF(lmp), PairLJSFDipoleSFGPU::PairLJSFDipoleSFGPU(LAMMPS *lmp) : PairLJSFDipoleSF(lmp),

8
src/GPU/pair_mie_cut_gpu.cpp
View File

@ -36,6 +36,8 @@
#include "string.h" #include "string.h"
#include "gpu_extra.h" #include "gpu_extra.h"
using namespace LAMMPS_NS;
// External functions from cuda library for atom decomposition // External functions from cuda library for atom decomposition
int mie_gpu_init(const int ntypes, double **cutsq, double **host_mie1, 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(); void mie_gpu_clear();
int ** mie_gpu_compute_n(const int ago, const int inum, int ** mie_gpu_compute_n(const int ago, const int inum,
const int nall, double **host_x, int *host_type, const int nall, double **host_x, int *host_type,
double *sublo, double *subhi, int *tag, int **nspecial, double *sublo, double *subhi, tagint *tag, int **nspecial,
int **special, const bool eflag, const bool vflag, tagint **special, const bool eflag, const bool vflag,
const bool eatom, const bool vatom, int &host_start, const bool eatom, const bool vatom, int &host_start,
int **ilist, int **jnum, int **ilist, int **jnum,
const double cpu_time, bool &success); 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); const double cpu_time, bool &success);
double mie_gpu_bytes(); double mie_gpu_bytes();
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
PairMIECutGPU::PairMIECutGPU(LAMMPS *lmp) : PairMIECut(lmp), gpu_mode(GPU_FORCE) PairMIECutGPU::PairMIECutGPU(LAMMPS *lmp) : PairMIECut(lmp), gpu_mode(GPU_FORCE)

8
src/GPU/pair_morse_gpu.cpp
View File

@ -35,6 +35,8 @@
#include "string.h" #include "string.h"
#include "gpu_extra.h" #include "gpu_extra.h"
using namespace LAMMPS_NS;
// External functions from cuda library for atom decomposition // External functions from cuda library for atom decomposition
int mor_gpu_init(const int ntypes, double **cutsq, double **host_morse1, 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(); void mor_gpu_clear();
int ** mor_gpu_compute_n(const int ago, const int inum, int ** mor_gpu_compute_n(const int ago, const int inum,
const int nall, double **host_x, int *host_type, const int nall, double **host_x, int *host_type,
double *sublo, double *subhi, int *tag, int **nspecial, double *sublo, double *subhi, tagint *tag, int **nspecial,
int **special, const bool eflag, const bool vflag, tagint **special, const bool eflag, const bool vflag,
const bool eatom, const bool vatom, int &host_start, const bool eatom, const bool vatom, int &host_start,
int **ilist, int **jnum, int **ilist, int **jnum,
const double cpu_time, bool &success); 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); const double cpu_time, bool &success);
double mor_gpu_bytes(); double mor_gpu_bytes();
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
PairMorseGPU::PairMorseGPU(LAMMPS *lmp) : PairMorse(lmp), gpu_mode(GPU_FORCE) PairMorseGPU::PairMorseGPU(LAMMPS *lmp) : PairMorse(lmp), gpu_mode(GPU_FORCE)

6
src/GPU/pair_resquared_gpu.cpp
View File

@ -37,6 +37,8 @@
#include "string.h" #include "string.h"
#include "gpu_extra.h" #include "gpu_extra.h"
using namespace LAMMPS_NS;
// External functions from cuda library for atom decomposition // External functions from cuda library for atom decomposition
int re_gpu_init(const int ntypes, double **shape, double **well, 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(); void re_gpu_clear();
int ** re_gpu_compute_n(const int ago, const int inum, const int nall, int ** re_gpu_compute_n(const int ago, const int inum, const int nall,
double **host_x, int *host_type, double *sublo, 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 eflag, const bool vflag,
const bool eatom, const bool vatom, int &host_start, const bool eatom, const bool vatom, int &host_start,
int **ilist, int **jnum, const double cpu_time, 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); const double cpu_time, bool &success, double **host_quat);
double re_gpu_bytes(); double re_gpu_bytes();
using namespace LAMMPS_NS;
enum{SPHERE_SPHERE,SPHERE_ELLIPSE,ELLIPSE_SPHERE,ELLIPSE_ELLIPSE}; enum{SPHERE_SPHERE,SPHERE_ELLIPSE,ELLIPSE_SPHERE,ELLIPSE_ELLIPSE};
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */

8
src/GPU/pair_soft_gpu.cpp
View File

@ -37,6 +37,8 @@
#include "gpu_extra.h" #include "gpu_extra.h"
#include "math_const.h" #include "math_const.h"
using namespace LAMMPS_NS;
// External functions from cuda library for atom decomposition // External functions from cuda library for atom decomposition
int soft_gpu_init(const int ntypes, double **cutsq, double **prefactor, 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(); void soft_gpu_clear();
int ** soft_gpu_compute_n(const int ago, const int inum, int ** soft_gpu_compute_n(const int ago, const int inum,
const int nall, double **host_x, int *host_type, const int nall, double **host_x, int *host_type,
double *sublo, double *subhi, int *tag, int **nspecial, double *sublo, double *subhi, tagint *tag, int **nspecial,
int **special, const bool eflag, const bool vflag, tagint **special, const bool eflag, const bool vflag,
const bool eatom, const bool vatom, int &host_start, const bool eatom, const bool vatom, int &host_start,
int **ilist, int **jnum, int **ilist, int **jnum,
const double cpu_time, bool &success); 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); const double cpu_time, bool &success);
double soft_gpu_bytes(); double soft_gpu_bytes();
using namespace LAMMPS_NS;
using namespace MathConst; using namespace MathConst;
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */

8
src/GPU/pair_sw_gpu.cpp
View File

@ -33,6 +33,8 @@
#include "domain.h" #include "domain.h"
#include "gpu_extra.h" #include "gpu_extra.h"
using namespace LAMMPS_NS;
// External functions from cuda library for atom decomposition // 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, 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(); void sw_gpu_clear();
int ** sw_gpu_compute_n(const int ago, const int inum, int ** sw_gpu_compute_n(const int ago, const int inum,
const int nall, double **host_x, int *host_type, const int nall, double **host_x, int *host_type,
double *sublo, double *subhi, int *tag, int **nspecial, double *sublo, double *subhi, tagint *tag, int **nspecial,
int **special, const bool eflag, const bool vflag, tagint **special, const bool eflag, const bool vflag,
const bool eatom, const bool vatom, int &host_start, const bool eatom, const bool vatom, int &host_start,
int **ilist, int **jnum, int **ilist, int **jnum,
const double cpu_time, bool &success); 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, extern double lmp_gpu_forces(double **f, double **tor, double *eatom,
double **vatom, double *virial, double &ecoul); double **vatom, double *virial, double &ecoul);
using namespace LAMMPS_NS;
#define MAXLINE 1024 #define MAXLINE 1024
#define DELTA 4 #define DELTA 4

8
src/GPU/pair_table_gpu.cpp
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@ -40,6 +40,8 @@
#define SPLINE 2 #define SPLINE 2
#define BITMAP 3 #define BITMAP 3
using namespace LAMMPS_NS;
// External functions from cuda library for atom decomposition // External functions from cuda library for atom decomposition
int table_gpu_init(const int ntypes, double **cutsq, 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(); void table_gpu_clear();
int ** table_gpu_compute_n(const int ago, const int inum, const int nall, int ** table_gpu_compute_n(const int ago, const int inum, const int nall,
double **host_x, int *host_type, double *sublo, double **host_x, int *host_type, double *sublo,
double *subhi, int *tag, int **nspecial, double *subhi, tagint *tag, int **nspecial,
int **special, const bool eflag, const bool vflag, tagint **special, const bool eflag, const bool vflag,
const bool eatom, const bool vatom, int &host_start, const bool eatom, const bool vatom, int &host_start,
int **ilist, int **jnum, const double cpu_time, int **ilist, int **jnum, const double cpu_time,
bool &success); 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); const double cpu_time, bool &success);
double table_gpu_bytes(); double table_gpu_bytes();
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
PairTableGPU::PairTableGPU(LAMMPS *lmp) : PairTable(lmp), PairTableGPU::PairTableGPU(LAMMPS *lmp) : PairTable(lmp),

8
src/GPU/pair_yukawa_colloid_gpu.cpp
View File

@ -36,6 +36,8 @@
#include "string.h" #include "string.h"
#include "gpu_extra.h" #include "gpu_extra.h"
using namespace LAMMPS_NS;
// External functions from cuda library for atom decomposition // External functions from cuda library for atom decomposition
int ykcolloid_gpu_init(const int ntypes, double **cutsq, double **host_a, 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(); void ykcolloid_gpu_clear();
int ** ykcolloid_gpu_compute_n(const int ago, const int inum_full, int ** ykcolloid_gpu_compute_n(const int ago, const int inum_full,
const int nall, double **host_x, int *host_type, const int nall, double **host_x, int *host_type,
double *sublo, double *subhi, int *tag, int **nspecial, double *sublo, double *subhi, tagint *tag, int **nspecial,
int **special, const bool eflag, const bool vflag, tagint **special, const bool eflag, const bool vflag,
const bool eatom, const bool vatom, int &host_start, const bool eatom, const bool vatom, int &host_start,
int **ilist, int **jnum, const double cpu_time, int **ilist, int **jnum, const double cpu_time,
bool &success, double *host_rad); 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); const double cpu_time, bool &success, double *host_rad);
double ykcolloid_gpu_bytes(); double ykcolloid_gpu_bytes();
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
PairYukawaColloidGPU::PairYukawaColloidGPU(LAMMPS *lmp) : PairYukawaColloid(lmp), PairYukawaColloidGPU::PairYukawaColloidGPU(LAMMPS *lmp) : PairYukawaColloid(lmp),

8
src/GPU/pair_yukawa_gpu.cpp
View File

@ -35,6 +35,8 @@
#include "string.h" #include "string.h"
#include "gpu_extra.h" #include "gpu_extra.h"
using namespace LAMMPS_NS;
// External functions from cuda library for atom decomposition // External functions from cuda library for atom decomposition
int yukawa_gpu_init(const int ntypes, double **cutsq, double kappa, 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(); void yukawa_gpu_clear();
int ** yukawa_gpu_compute_n(const int ago, const int inum_full, const int nall, int ** yukawa_gpu_compute_n(const int ago, const int inum_full, const int nall,
double **host_x, int *host_type, double *sublo, double **host_x, int *host_type, double *sublo,
double *subhi, int *tag, int **nspecial, double *subhi, tagint *tag, int **nspecial,
int **special, const bool eflag, const bool vflag, tagint **special, const bool eflag, const bool vflag,
const bool eatom, const bool vatom, const bool eatom, const bool vatom,
int &host_start, int **ilist, int **jnum, int &host_start, int **ilist, int **jnum,
const double cpu_time, bool &success); 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); const double cpu_time, bool &success);
double yukawa_gpu_bytes(); double yukawa_gpu_bytes();
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
PairYukawaGPU::PairYukawaGPU(LAMMPS *lmp) : PairYukawa(lmp), PairYukawaGPU::PairYukawaGPU(LAMMPS *lmp) : PairYukawa(lmp),