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Fixing bugs on eam*/gpu for pair hybrid with neigh yes, where the gpu pair style eam is used for only a subset of the pair types. eam being the first substyle works correctly, but otherwise will give incorrect forces

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This commit is contained in:
Trung Nguyen
2021-03-02 12:57:32 -06:00
parent 0f63f07ce5
commit d5c3e1786a
9 changed files with 43 additions and 26 deletions
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20
lib/gpu/lal_eam.cpp
View File

@ -46,7 +46,7 @@ template <class numtyp, class acctyp>
int EAMT::init(const int ntypes, double host_cutforcesq, int **host_type2rhor, int EAMT::init(const int ntypes, double host_cutforcesq, int **host_type2rhor,
int **host_type2z2r, int *host_type2frho, int **host_type2z2r, int *host_type2frho,
double ***host_rhor_spline, double ***host_z2r_spline, double ***host_rhor_spline, double ***host_z2r_spline,
double ***host_frho_spline, double rdr, double rdrho, double ***host_frho_spline, double** host_cutsq, double rdr, double rdrho,
double rhomax, int nrhor, int nrho, int nz2r, int nfrho, int nr, double rhomax, int nrhor, int nrho, int nz2r, int nfrho, int nr,
const int nlocal, const int nall, const int max_nbors, const int nlocal, const int nall, const int max_nbors,
const int maxspecial, const double cell_size, const int maxspecial, const double cell_size,
@ -243,6 +243,12 @@ int EAMT::init(const int ntypes, double host_cutforcesq, int **host_type2rhor,
z2r_spline2_tex.get_texture(*(this->pair_program),"z2r_sp2_tex"); z2r_spline2_tex.get_texture(*(this->pair_program),"z2r_sp2_tex");
z2r_spline2_tex.bind_float(z2r_spline2,4); z2r_spline2_tex.bind_float(z2r_spline2,4);
UCL_H_Vec<numtyp> host_write(lj_types*lj_types,*(this->ucl_device),
UCL_WRITE_ONLY);
host_write.zero();
cutsq.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY);
this->atom->type_pack1(ntypes,lj_types,cutsq,host_write,host_cutsq);
_allocated=true; _allocated=true;
this->_max_bytes=type2rhor_z2r.row_bytes() this->_max_bytes=type2rhor_z2r.row_bytes()
+ type2frho.row_bytes() + type2frho.row_bytes()
@ -252,6 +258,7 @@ int EAMT::init(const int ntypes, double host_cutforcesq, int **host_type2rhor,
+ frho_spline2.row_bytes() + frho_spline2.row_bytes()
+ z2r_spline1.row_bytes() + z2r_spline1.row_bytes()
+ z2r_spline2.row_bytes() + z2r_spline2.row_bytes()
+ cutsq.row_bytes()
+ _fp.device.row_bytes(); + _fp.device.row_bytes();
return 0; return 0;
} }
@ -270,6 +277,7 @@ void EAMT::clear() {
frho_spline2.clear(); frho_spline2.clear();
z2r_spline1.clear(); z2r_spline1.clear();
z2r_spline2.clear(); z2r_spline2.clear();
cutsq.clear();
_fp.clear(); _fp.clear();
@ -477,7 +485,7 @@ void EAMT::compute2(int *ilist, const bool eflag, const bool vflag,
} }
// --------------------------------------------------------------------------- // ---------------------------------------------------------------------------
// Calculate per-atom energies and forces // Calculate per-atom fp
// --------------------------------------------------------------------------- // ---------------------------------------------------------------------------
template <class numtyp, class acctyp> template <class numtyp, class acctyp>
int EAMT::loop(const int eflag, const int vflag) { int EAMT::loop(const int eflag, const int vflag) {
@ -498,7 +506,7 @@ int EAMT::loop(const int eflag, const int vflag) {
k_energy_sel->set_size(GX,BX); k_energy_sel->set_size(GX,BX);
k_energy_sel->run(&this->atom->x, &type2rhor_z2r, &type2frho, k_energy_sel->run(&this->atom->x, &type2rhor_z2r, &type2frho,
&rhor_spline2, &frho_spline1,&frho_spline2, &rhor_spline2, &frho_spline1, &frho_spline2, &cutsq,
&this->nbor->dev_nbor, &this->_nbor_data->begin(), &this->nbor->dev_nbor, &this->_nbor_data->begin(),
&_fp, &this->ans->engv, &eflag, &ainum, &_fp, &this->ans->engv, &eflag, &ainum,
&nbor_pitch, &_ntypes, &_cutforcesq, &_rdr, &_rdrho, &nbor_pitch, &_ntypes, &_cutforcesq, &_rdr, &_rdrho,
@ -506,7 +514,7 @@ int EAMT::loop(const int eflag, const int vflag) {
} else { } else {
this->k_energy.set_size(GX,BX); this->k_energy.set_size(GX,BX);
this->k_energy.run(&this->atom->x, &type2rhor_z2r, &type2frho, this->k_energy.run(&this->atom->x, &type2rhor_z2r, &type2frho,
&rhor_spline2, &frho_spline1, &frho_spline2, &rhor_spline2, &frho_spline1, &frho_spline2, &cutsq,
&this->nbor->dev_nbor, &this->_nbor_data->begin(), &_fp, &this->nbor->dev_nbor, &this->_nbor_data->begin(), &_fp,
&this->ans->engv,&eflag, &ainum, &nbor_pitch, &this->ans->engv,&eflag, &ainum, &nbor_pitch,
&_ntypes, &_cutforcesq, &_rdr, &_rdrho, &_rhomax, &_nrho, &_ntypes, &_cutforcesq, &_rdr, &_rdrho, &_rhomax, &_nrho,
@ -545,7 +553,7 @@ void EAMT::loop2(const bool _eflag, const bool _vflag) {
if (shared_types) { if (shared_types) {
this->k_pair_sel->set_size(GX,BX); this->k_pair_sel->set_size(GX,BX);
this->k_pair_sel->run(&this->atom->x, &_fp, &type2rhor_z2r, this->k_pair_sel->run(&this->atom->x, &_fp, &type2rhor_z2r,
&rhor_spline1, &z2r_spline1, &z2r_spline2, &rhor_spline1, &z2r_spline1, &z2r_spline2, &cutsq,
&this->nbor->dev_nbor, &this->_nbor_data->begin(), &this->nbor->dev_nbor, &this->_nbor_data->begin(),
&this->ans->force, &this->ans->engv, &eflag, &this->ans->force, &this->ans->engv, &eflag,
&vflag, &ainum, &nbor_pitch, &_cutforcesq, &_rdr, &vflag, &ainum, &nbor_pitch, &_cutforcesq, &_rdr,
@ -553,7 +561,7 @@ void EAMT::loop2(const bool _eflag, const bool _vflag) {
} else { } else {
this->k_pair.set_size(GX,BX); this->k_pair.set_size(GX,BX);
this->k_pair.run(&this->atom->x, &_fp, &type2rhor_z2r, &rhor_spline1, this->k_pair.run(&this->atom->x, &_fp, &type2rhor_z2r, &rhor_spline1,
&z2r_spline1, &z2r_spline2, &this->nbor->dev_nbor, &z2r_spline1, &z2r_spline2, &cutsq, &this->nbor->dev_nbor,
&this->_nbor_data->begin(), &this->ans->force, &this->_nbor_data->begin(), &this->ans->force,
&this->ans->engv, &eflag, &vflag, &ainum, &nbor_pitch, &this->ans->engv, &eflag, &vflag, &ainum, &nbor_pitch,
&_ntypes, &_cutforcesq, &_rdr, &_nr, &_ntypes, &_cutforcesq, &_rdr, &_nr,

13
lib/gpu/lal_eam.cu
View File

@ -216,6 +216,7 @@ __kernel void k_energy(const __global numtyp4 *restrict x_,
const __global numtyp4 *restrict rhor_spline2, const __global numtyp4 *restrict rhor_spline2,
const __global numtyp4 *restrict frho_spline1, const __global numtyp4 *restrict frho_spline1,
const __global numtyp4 *restrict frho_spline2, const __global numtyp4 *restrict frho_spline2,
const __global numtyp *restrict cutsq,
const __global int *dev_nbor, const __global int *dev_nbor,
const __global int *dev_packed, const __global int *dev_packed,
__global numtyp *restrict fp_, __global numtyp *restrict fp_,
@ -256,7 +257,8 @@ __kernel void k_energy(const __global numtyp4 *restrict x_,
numtyp delz = ix.z-jx.z; numtyp delz = ix.z-jx.z;
numtyp rsq = delx*delx+dely*dely+delz*delz; numtyp rsq = delx*delx+dely*dely+delz*delz;
if (rsq<cutforcesq) { int ijtype=itype*ntypes+jtype;
if (rsq<cutforcesq && cutsq[ijtype]>(numtyp)0) {
numtyp p = ucl_sqrt(rsq)*rdr + (numtyp)1.0; numtyp p = ucl_sqrt(rsq)*rdr + (numtyp)1.0;
int m=p; int m=p;
m = MIN(m,nr-1); m = MIN(m,nr-1);
@ -281,6 +283,7 @@ __kernel void k_energy_fast(const __global numtyp4 *restrict x_,
const __global numtyp4 *restrict rhor_spline2, const __global numtyp4 *restrict rhor_spline2,
const __global numtyp4 *restrict frho_spline1, const __global numtyp4 *restrict frho_spline1,
const __global numtyp4 *restrict frho_spline2, const __global numtyp4 *restrict frho_spline2,
const __global numtyp *restrict cutsq,
const __global int *dev_nbor, const __global int *dev_nbor,
const __global int *dev_packed, const __global int *dev_packed,
__global numtyp *restrict fp_, __global numtyp *restrict fp_,
@ -371,6 +374,7 @@ __kernel void k_eam(const __global numtyp4 *restrict x_,
const __global numtyp4 *rhor_spline1, const __global numtyp4 *rhor_spline1,
const __global numtyp4 *z2r_spline1, const __global numtyp4 *z2r_spline1,
const __global numtyp4 *z2r_spline2, const __global numtyp4 *z2r_spline2,
const __global numtyp *cutsq,
const __global int *dev_nbor, const __global int *dev_nbor,
const __global int *dev_packed, const __global int *dev_packed,
__global acctyp4 *ans, __global acctyp4 *ans,
@ -416,7 +420,8 @@ __kernel void k_eam(const __global numtyp4 *restrict x_,
numtyp delz = ix.z-jx.z; numtyp delz = ix.z-jx.z;
numtyp rsq = delx*delx+dely*dely+delz*delz; numtyp rsq = delx*delx+dely*dely+delz*delz;
if (rsq<cutforcesq) { int ijtype=itype*ntypes+jtype;
if (rsq<cutforcesq && cutsq[ijtype]>(numtyp)0) {
numtyp r = ucl_sqrt(rsq); numtyp r = ucl_sqrt(rsq);
numtyp p = r*rdr + (numtyp)1.0; numtyp p = r*rdr + (numtyp)1.0;
int m=p; int m=p;
@ -480,6 +485,7 @@ __kernel void k_eam_fast(const __global numtyp4 *x_,
const __global numtyp4 *rhor_spline1, const __global numtyp4 *rhor_spline1,
const __global numtyp4 *z2r_spline1, const __global numtyp4 *z2r_spline1,
const __global numtyp4 *z2r_spline2, const __global numtyp4 *z2r_spline2,
const __global numtyp *cutsq,
const __global int *dev_nbor, const __global int *dev_nbor,
const __global int *dev_packed, const __global int *dev_packed,
__global acctyp4 *ans, __global acctyp4 *ans,
@ -542,7 +548,8 @@ __kernel void k_eam_fast(const __global numtyp4 *x_,
numtyp delz = ix.z-jx.z; numtyp delz = ix.z-jx.z;
numtyp rsq = delx*delx+dely*dely+delz*delz; numtyp rsq = delx*delx+dely*dely+delz*delz;
if (rsq<cutforcesq) { int ijtype=fast_mul((int)MAX_SHARED_TYPES,ix.w)+jx.w;
if (rsq<cutforcesq && cutsq[ijtype]>(numtyp)0) {
numtyp r = ucl_sqrt(rsq); numtyp r = ucl_sqrt(rsq);
numtyp p = r*rdr + (numtyp)1.0; numtyp p = r*rdr + (numtyp)1.0;
int m=p; int m=p;

6
lib/gpu/lal_eam.h
View File

@ -40,8 +40,8 @@ class EAM : public BaseAtomic<numtyp, acctyp> {
* - -5 Double precision is not supported on card **/ * - -5 Double precision is not supported on card **/
int init(const int ntypes, double host_cutforcesq, int **host_type2rhor, int init(const int ntypes, double host_cutforcesq, int **host_type2rhor,
int **host_type2z2r, int *host_type2frho, double ***host_rhor_spline, int **host_type2z2r, int *host_type2frho, double ***host_rhor_spline,
double ***host_z2r_spline, double ***host_frho_spline, double rdr, double ***host_z2r_spline, double ***host_frho_spline, double** host_cutsq,
double rdrho, double rhomax, int nrhor, int nrho, int nz2r, double rdr, double rdrho, double rhomax, int nrhor, int nrho, int nz2r,
int nfrho, int nr, const int nlocal, const int nall, int nfrho, int nr, const int nlocal, const int nall,
const int max_nbors, const int maxspecial, const double cell_size, const int max_nbors, const int maxspecial, const double cell_size,
const double gpu_split, FILE *_screen); const double gpu_split, FILE *_screen);
@ -112,6 +112,8 @@ class EAM : public BaseAtomic<numtyp, acctyp> {
UCL_D_Vec<numtyp4> frho_spline1, frho_spline2; UCL_D_Vec<numtyp4> frho_spline1, frho_spline2;
UCL_D_Vec<numtyp4> rhor_spline1, rhor_spline2; UCL_D_Vec<numtyp4> rhor_spline1, rhor_spline2;
UCL_D_Vec<numtyp> cutsq;
numtyp _cutforcesq,_rdr,_rdrho, _rhomax; numtyp _cutforcesq,_rdr,_rdrho, _rhomax;
int _nfrho,_nrhor,_nrho,_nz2r,_nr; int _nfrho,_nrhor,_nrho,_nz2r,_nr;

6
lib/gpu/lal_eam_alloy_ext.cpp
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@ -30,7 +30,7 @@ static EAM<PRECISION,ACC_PRECISION> EAMALMF;
int eam_alloy_gpu_init(const int ntypes, double host_cutforcesq, int eam_alloy_gpu_init(const int ntypes, double host_cutforcesq,
int **host_type2rhor, int **host_type2z2r, int *host_type2frho, int **host_type2rhor, int **host_type2z2r, int *host_type2frho,
double ***host_rhor_spline, double ***host_z2r_spline, double ***host_rhor_spline, double ***host_z2r_spline,
double ***host_frho_spline, double ***host_frho_spline, double** host_cutsq,
double rdr, double rdrho, double rhomax, int nrhor, double rdr, double rdrho, double rhomax, int nrhor,
int nrho, int nz2r, int nfrho, int nr, int nrho, int nz2r, int nfrho, int nr,
const int nlocal, const int nall, const int max_nbors, const int nlocal, const int nall, const int max_nbors,
@ -66,7 +66,7 @@ int eam_alloy_gpu_init(const int ntypes, double host_cutforcesq,
if (world_me==0) if (world_me==0)
init_ok=EAMALMF.init(ntypes, host_cutforcesq, host_type2rhor, host_type2z2r, init_ok=EAMALMF.init(ntypes, host_cutforcesq, host_type2rhor, host_type2z2r,
host_type2frho, host_rhor_spline, host_z2r_spline, host_type2frho, host_rhor_spline, host_z2r_spline,
host_frho_spline, rdr, rdrho, rhomax, nrhor, nrho, nz2r, host_frho_spline, host_cutsq, rdr, rdrho, rhomax, nrhor, nrho, nz2r,
nfrho, nr, nlocal, nall, max_nbors, maxspecial, cell_size, nfrho, nr, nlocal, nall, max_nbors, maxspecial, cell_size,
gpu_split, screen); gpu_split, screen);
@ -86,7 +86,7 @@ int eam_alloy_gpu_init(const int ntypes, double host_cutforcesq,
if (gpu_rank==i && world_me!=0) if (gpu_rank==i && world_me!=0)
init_ok=EAMALMF.init(ntypes, host_cutforcesq, host_type2rhor, host_type2z2r, init_ok=EAMALMF.init(ntypes, host_cutforcesq, host_type2rhor, host_type2z2r,
host_type2frho, host_rhor_spline, host_z2r_spline, host_type2frho, host_rhor_spline, host_z2r_spline,
host_frho_spline, rdr, rdrho, rhomax, nrhor, nrho, host_frho_spline, host_cutsq, rdr, rdrho, rhomax, nrhor, nrho,
nz2r, nfrho, nr, nlocal, nall, max_nbors, maxspecial, nz2r, nfrho, nr, nlocal, nall, max_nbors, maxspecial,
cell_size, gpu_split, screen); cell_size, gpu_split, screen);

6
lib/gpu/lal_eam_ext.cpp
View File

@ -30,7 +30,7 @@ static EAM<PRECISION,ACC_PRECISION> EAMMF;
int eam_gpu_init(const int ntypes, double host_cutforcesq, int eam_gpu_init(const int ntypes, double host_cutforcesq,
int **host_type2rhor, int **host_type2z2r, int *host_type2frho, int **host_type2rhor, int **host_type2z2r, int *host_type2frho,
double ***host_rhor_spline, double ***host_z2r_spline, double ***host_rhor_spline, double ***host_z2r_spline,
double ***host_frho_spline, double ***host_frho_spline, double** host_cutsq,
double rdr, double rdrho, double rhomax, int nrhor, double rdr, double rdrho, double rhomax, int nrhor,
int nrho, int nz2r, int nfrho, int nr, int nrho, int nz2r, int nfrho, int nr,
const int nlocal, const int nall, const int max_nbors, const int nlocal, const int nall, const int max_nbors,
@ -66,7 +66,7 @@ int eam_gpu_init(const int ntypes, double host_cutforcesq,
if (world_me==0) if (world_me==0)
init_ok=EAMMF.init(ntypes, host_cutforcesq, host_type2rhor, host_type2z2r, init_ok=EAMMF.init(ntypes, host_cutforcesq, host_type2rhor, host_type2z2r,
host_type2frho, host_rhor_spline, host_z2r_spline, host_type2frho, host_rhor_spline, host_z2r_spline,
host_frho_spline, rdr, rdrho, rhomax, nrhor, nrho, nz2r, host_frho_spline, host_cutsq, rdr, rdrho, rhomax, nrhor, nrho, nz2r,
nfrho, nr, nlocal, nall, max_nbors, maxspecial, cell_size, nfrho, nr, nlocal, nall, max_nbors, maxspecial, cell_size,
gpu_split, screen); gpu_split, screen);
@ -86,7 +86,7 @@ int eam_gpu_init(const int ntypes, double host_cutforcesq,
if (gpu_rank==i && world_me!=0) if (gpu_rank==i && world_me!=0)
init_ok=EAMMF.init(ntypes, host_cutforcesq, host_type2rhor, host_type2z2r, init_ok=EAMMF.init(ntypes, host_cutforcesq, host_type2rhor, host_type2z2r,
host_type2frho, host_rhor_spline, host_z2r_spline, host_type2frho, host_rhor_spline, host_z2r_spline,
host_frho_spline, rdr, rdrho, rhomax, nrhor, nrho, host_frho_spline, host_cutsq, rdr, rdrho, rhomax, nrhor, nrho,
nz2r, nfrho, nr, nlocal, nall, max_nbors, maxspecial, nz2r, nfrho, nr, nlocal, nall, max_nbors, maxspecial,
cell_size, gpu_split, screen); cell_size, gpu_split, screen);

6
lib/gpu/lal_eam_fs_ext.cpp
View File

@ -30,7 +30,7 @@ static EAM<PRECISION,ACC_PRECISION> EAMFSMF;
int eam_fs_gpu_init(const int ntypes, double host_cutforcesq, int eam_fs_gpu_init(const int ntypes, double host_cutforcesq,
int **host_type2rhor, int **host_type2z2r, int *host_type2frho, int **host_type2rhor, int **host_type2z2r, int *host_type2frho,
double ***host_rhor_spline, double ***host_z2r_spline, double ***host_rhor_spline, double ***host_z2r_spline,
double ***host_frho_spline, double ***host_frho_spline, double** host_cutsq,
double rdr, double rdrho, double rhomax, int nrhor, double rdr, double rdrho, double rhomax, int nrhor,
int nrho, int nz2r, int nfrho, int nr, int nrho, int nz2r, int nfrho, int nr,
const int nlocal, const int nall, const int max_nbors, const int nlocal, const int nall, const int max_nbors,
@ -66,7 +66,7 @@ int eam_fs_gpu_init(const int ntypes, double host_cutforcesq,
if (world_me==0) if (world_me==0)
init_ok=EAMFSMF.init(ntypes, host_cutforcesq, host_type2rhor, host_type2z2r, init_ok=EAMFSMF.init(ntypes, host_cutforcesq, host_type2rhor, host_type2z2r,
host_type2frho, host_rhor_spline, host_z2r_spline, host_type2frho, host_rhor_spline, host_z2r_spline,
host_frho_spline, rdr, rdrho, rhomax, nrhor, nrho, nz2r, host_frho_spline, host_cutsq, rdr, rdrho, rhomax, nrhor, nrho, nz2r,
nfrho, nr, nlocal, nall, max_nbors, maxspecial, cell_size, nfrho, nr, nlocal, nall, max_nbors, maxspecial, cell_size,
gpu_split, screen); gpu_split, screen);
@ -86,7 +86,7 @@ int eam_fs_gpu_init(const int ntypes, double host_cutforcesq,
if (gpu_rank==i && world_me!=0) if (gpu_rank==i && world_me!=0)
init_ok=EAMFSMF.init(ntypes, host_cutforcesq, host_type2rhor, host_type2z2r, init_ok=EAMFSMF.init(ntypes, host_cutforcesq, host_type2rhor, host_type2z2r,
host_type2frho, host_rhor_spline, host_z2r_spline, host_type2frho, host_rhor_spline, host_z2r_spline,
host_frho_spline, rdr, rdrho, rhomax, nrhor, nrho, host_frho_spline, host_cutsq, rdr, rdrho, rhomax, nrhor, nrho,
nz2r, nfrho, nr, nlocal, nall, max_nbors, maxspecial, nz2r, nfrho, nr, nlocal, nall, max_nbors, maxspecial,
cell_size, gpu_split, screen); cell_size, gpu_split, screen);

4
src/GPU/pair_eam_alloy_gpu.cpp
View File

@ -42,7 +42,7 @@ int eam_alloy_gpu_init(const int ntypes, double host_cutforcesq,
int **host_type2rhor, int **host_type2z2r, int **host_type2rhor, int **host_type2z2r,
int *host_type2frho, double ***host_rhor_spline, int *host_type2frho, double ***host_rhor_spline,
double ***host_z2r_spline, double ***host_frho_spline, double ***host_z2r_spline, double ***host_frho_spline,
double rdr, double rdrho, double rhomax, double** host_cutsq, double rdr, double rdrho, double rhomax,
int nrhor, int nrho, int nz2r, int nfrho, int nr, int nrhor, int nrho, int nz2r, int nfrho, int nr,
const int nlocal, const int nall, const int max_nbors, const int nlocal, const int nall, const int max_nbors,
const int maxspecial, const double cell_size, const int maxspecial, const double cell_size,
@ -187,7 +187,7 @@ void PairEAMAlloyGPU::init_style()
int mnf = 5e-2 * neighbor->oneatom; int mnf = 5e-2 * neighbor->oneatom;
int success = eam_alloy_gpu_init(atom->ntypes+1, cutforcesq, type2rhor, type2z2r, int success = eam_alloy_gpu_init(atom->ntypes+1, cutforcesq, type2rhor, type2z2r,
type2frho, rhor_spline, z2r_spline, frho_spline, type2frho, rhor_spline, z2r_spline, frho_spline,
rdr, rdrho, rhomax, nrhor, nrho, nz2r, nfrho, nr, cutsq, rdr, rdrho, rhomax, nrhor, nrho, nz2r, nfrho, nr,
atom->nlocal, atom->nlocal+atom->nghost, mnf, atom->nlocal, atom->nlocal+atom->nghost, mnf,
maxspecial, cell_size, gpu_mode, screen, fp_size); maxspecial, cell_size, gpu_mode, screen, fp_size);
GPU_EXTRA::check_flag(success,error,world); GPU_EXTRA::check_flag(success,error,world);

4
src/GPU/pair_eam_fs_gpu.cpp
View File

@ -42,7 +42,7 @@ int eam_fs_gpu_init(const int ntypes, double host_cutforcesq,
int **host_type2rhor, int **host_type2z2r, int **host_type2rhor, int **host_type2z2r,
int *host_type2frho, double ***host_rhor_spline, int *host_type2frho, double ***host_rhor_spline,
double ***host_z2r_spline, double ***host_frho_spline, double ***host_z2r_spline, double ***host_frho_spline,
double rdr, double rdrho, double rhomax, double** host_cutsq, double rdr, double rdrho, double rhomax,
int nrhor, int nrho, int nz2r, int nfrho, int nr, int nrhor, int nrho, int nz2r, int nfrho, int nr,
const int nlocal, const int nall, const int max_nbors, const int nlocal, const int nall, const int max_nbors,
const int maxspecial, const double cell_size, int &gpu_mode, const int maxspecial, const double cell_size, int &gpu_mode,
@ -186,7 +186,7 @@ void PairEAMFSGPU::init_style()
int mnf = 5e-2 * neighbor->oneatom; int mnf = 5e-2 * neighbor->oneatom;
int success = eam_fs_gpu_init(atom->ntypes+1, cutforcesq, type2rhor, type2z2r, int success = eam_fs_gpu_init(atom->ntypes+1, cutforcesq, type2rhor, type2z2r,
type2frho, rhor_spline, z2r_spline, frho_spline, type2frho, rhor_spline, z2r_spline, frho_spline,
rdr, rdrho, rhomax, nrhor, nrho, nz2r, nfrho, nr, cutsq, rdr, rdrho, rhomax, nrhor, nrho, nz2r, nfrho, nr,
atom->nlocal, atom->nlocal+atom->nghost, mnf, atom->nlocal, atom->nlocal+atom->nghost, mnf,
maxspecial, cell_size, gpu_mode, screen, fp_size); maxspecial, cell_size, gpu_mode, screen, fp_size);
GPU_EXTRA::check_flag(success,error,world); GPU_EXTRA::check_flag(success,error,world);

4
src/GPU/pair_eam_gpu.cpp
View File

@ -42,7 +42,7 @@ int eam_gpu_init(const int ntypes, double host_cutforcesq,
int **host_type2rhor, int **host_type2z2r, int **host_type2rhor, int **host_type2z2r,
int *host_type2frho, double ***host_rhor_spline, int *host_type2frho, double ***host_rhor_spline,
double ***host_z2r_spline, double ***host_frho_spline, double ***host_z2r_spline, double ***host_frho_spline,
double rdr, double rdrho, double rhomax, double** host_cutsq, double rdr, double rdrho, double rhomax,
int nrhor, int nrho, int nz2r, int nfrho, int nr, int nrhor, int nrho, int nz2r, int nfrho, int nr,
const int nlocal, const int nall, const int max_nbors, const int nlocal, const int nall, const int max_nbors,
const int maxspecial, const double cell_size, int &gpu_mode, const int maxspecial, const double cell_size, int &gpu_mode,
@ -188,7 +188,7 @@ void PairEAMGPU::init_style()
int mnf = 5e-2 * neighbor->oneatom; int mnf = 5e-2 * neighbor->oneatom;
int success = eam_gpu_init(atom->ntypes+1, cutforcesq, type2rhor, type2z2r, int success = eam_gpu_init(atom->ntypes+1, cutforcesq, type2rhor, type2z2r,
type2frho, rhor_spline, z2r_spline, frho_spline, type2frho, rhor_spline, z2r_spline, frho_spline,
rdr, rdrho, rhomax, nrhor, nrho, nz2r, nfrho, nr, cutsq, rdr, rdrho, rhomax, nrhor, nrho, nz2r, nfrho, nr,
atom->nlocal, atom->nlocal+atom->nghost, mnf, atom->nlocal, atom->nlocal+atom->nghost, mnf,
maxspecial, cell_size, gpu_mode, screen, fp_size); maxspecial, cell_size, gpu_mode, screen, fp_size);
GPU_EXTRA::check_flag(success,error,world); GPU_EXTRA::check_flag(success,error,world);