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update code for ufm/gpu to match changes in base class where uf4 is removed

This commit is contained in:
Axel Kohlmeyer 2020-08-03 08:12:09 -04:00
parent d271ee65e8
commit 7e5e741ea1
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GPG Key ID: D9B44E93BF0C375A
4 changed files with 46 additions and 49 deletions
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9
lib/gpu/lal_ufm.cpp
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@ -48,7 +48,7 @@ template <class numtyp, class acctyp>
int UFMT::init(const int ntypes,
double **host_cutsq, double **host_uf1,
double **host_uf2, double **host_uf3,
double **host_uf4, double **host_offset,
double **host_offset,
double *host_special_lj, const int nlocal,
const int nall, const int max_nbors,
const int maxspecial, const double cell_size,
@ -81,7 +81,7 @@ int UFMT::init(const int ntypes,
host_cutsq);
uf3.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY);
this->atom->type_pack4(ntypes,lj_types,uf3,host_write,host_uf3,host_uf4,
this->atom->type_pack4(ntypes,lj_types,uf3,host_write,host_uf3,host_uf2,
host_offset);
UCL_H_Vec<double> dview;
@ -96,8 +96,7 @@ int UFMT::init(const int ntypes,
template <class numtyp, class acctyp>
void UFMT::reinit(const int ntypes, double **host_cutsq, double **host_uf1,
double **host_uf2, double **host_uf3,
double **host_uf4, double **host_offset) {
double **host_uf2, double **host_uf3, double **host_offset) {
// Allocate a host write buffer for data initialization
UCL_H_Vec<numtyp> host_write(_lj_types*_lj_types*32,*(this->ucl_device),
UCL_WRITE_ONLY);
@ -107,7 +106,7 @@ void UFMT::reinit(const int ntypes, double **host_cutsq, double **host_uf1,
this->atom->type_pack4(ntypes,_lj_types,uf1,host_write,host_uf1,host_uf2,
host_cutsq);
this->atom->type_pack4(ntypes,_lj_types,uf3,host_write,host_uf3,host_uf4,
this->atom->type_pack4(ntypes,_lj_types,uf3,host_write,host_uf3,host_uf2,
host_offset);
}

9
lib/gpu/lal_ufm.h
View File

@ -41,15 +41,14 @@ class UFM : public BaseAtomic<numtyp, acctyp> {
* - -5 Double precision is not supported on card **/
int init(const int ntypes, double **host_cutsq,
double **host_uf1, double **host_uf2, double **host_uf3,
double **host_uf4, double **host_offset, double *host_special_lj,
double **host_offset, double *host_special_lj,
const int nlocal, const int nall, const int max_nbors,
const int maxspecial, const double cell_size,
const double gpu_split, FILE *screen);
/// Send updated coeffs from host to device (to be compatible with fix adapt)
void reinit(const int ntypes, double **host_cutsq,
double **host_uf1, double **host_uf2, double **host_uf3,
double **host_uf4, double **host_offset);
void reinit(const int ntypes, double **host_cutsq, double **host_uf1,
double **host_uf2, double **host_uf3, double **host_offset);
/// Clear all host and device data
/** \note This is called at the beginning of the init() routine **/
@ -65,7 +64,7 @@ class UFM : public BaseAtomic<numtyp, acctyp> {
/// uf1.x = uf1, uf1.y = uf2, uf1.z = cutsq
UCL_D_Vec<numtyp4> uf1;
/// uf3.x = uf3, uf3.y = uf4, uf3.z = offset
/// uf3.x = uf3, uf3.y = uf2, uf3.z = offset
UCL_D_Vec<numtyp4> uf3;
/// Special LJ values
UCL_D_Vec<numtyp> sp_lj;

15
lib/gpu/lal_ufm_ext.cpp
View File

@ -30,8 +30,8 @@ static UFM<PRECISION,ACC_PRECISION> UFMLMF;
// Allocate memory on host and device and copy constants to device
// ---------------------------------------------------------------------------
int ufml_gpu_init(const int ntypes, double **cutsq, double **host_uf1,
double **host_uf2, double **host_uf3, double **host_uf4,
double **offset, double *special_lj, const int inum, const int nall,
double **host_uf2, double **host_uf3, double **offset,
double *special_lj, const int inum, const int nall,
const int max_nbors, const int maxspecial, const double cell_size,
int &gpu_mode, FILE *screen) {
UFMLMF.clear();
@ -57,7 +57,7 @@ int ufml_gpu_init(const int ntypes, double **cutsq, double **host_uf1,
int init_ok=0;
if (world_me==0)
init_ok=UFMLMF.init(ntypes, cutsq, host_uf1, host_uf2, host_uf3,
host_uf4, offset, special_lj, inum, nall, 300,
offset, special_lj, inum, nall, 300,
maxspecial, cell_size, gpu_split, screen);
UFMLMF.device->world_barrier();
@ -74,7 +74,7 @@ int ufml_gpu_init(const int ntypes, double **cutsq, double **host_uf1,
fflush(screen);
}
if (gpu_rank==i && world_me!=0)
init_ok=UFMLMF.init(ntypes, cutsq, host_uf1, host_uf2, host_uf3, host_uf4,
init_ok=UFMLMF.init(ntypes, cutsq, host_uf1, host_uf2, host_uf3,
offset, special_lj, inum, nall, 300, maxspecial,
cell_size, gpu_split, screen);
@ -94,19 +94,18 @@ int ufml_gpu_init(const int ntypes, double **cutsq, double **host_uf1,
// Copy updated coeffs from host to device
// ---------------------------------------------------------------------------
void ufml_gpu_reinit(const int ntypes, double **cutsq, double **host_uf1,
double **host_uf2, double **host_uf3, double **host_uf4,
double **offset) {
double **host_uf2, double **host_uf3, double **offset) {
int world_me=UFMLMF.device->world_me();
int gpu_rank=UFMLMF.device->gpu_rank();
int procs_per_gpu=UFMLMF.device->procs_per_gpu();
if (world_me==0)
UFMLMF.reinit(ntypes, cutsq, host_uf1, host_uf2, host_uf3, host_uf4, offset);
UFMLMF.reinit(ntypes, cutsq, host_uf1, host_uf2, host_uf3, offset);
UFMLMF.device->world_barrier();
for (int i=0; i<procs_per_gpu; i++) {
if (gpu_rank==i && world_me!=0)
UFMLMF.reinit(ntypes, cutsq, host_uf1, host_uf2, host_uf3, host_uf4, offset);
UFMLMF.reinit(ntypes, cutsq, host_uf1, host_uf2, host_uf3, offset);
UFMLMF.device->gpu_barrier();
}
}

8
src/GPU/pair_ufm_gpu.cpp
View File

@ -43,13 +43,13 @@ using namespace LAMMPS_NS;
// External functions from cuda library for atom decomposition
int ufml_gpu_init(const int ntypes, double **cutsq, double **host_uf1,
double **host_uf2, double **host_uf3, double **host_uf4,
double **host_uf2, double **host_uf3,
double **offset, double *special_lj, const int nlocal,
const int nall, const int max_nbors, const int maxspecial,
const double cell_size, int &gpu_mode, FILE *screen);
int ufml_gpu_reinit(const int ntypes, double **cutsq, double **host_uf1,
double **host_uf2, double **host_uf3, double **host_uf4,
double **host_uf2, double **host_uf3,
double **offset);
void ufml_gpu_clear();
@ -166,7 +166,7 @@ void PairUFMGPU::init_style()
int maxspecial=0;
if (atom->molecular)
maxspecial=atom->maxspecial;
int success = ufml_gpu_init(atom->ntypes+1, cutsq, uf1, uf2, uf3, uf4,
int success = ufml_gpu_init(atom->ntypes+1, cutsq, uf1, uf2, uf3,
offset, force->special_lj, atom->nlocal,
atom->nlocal+atom->nghost, 300, maxspecial,
cell_size, gpu_mode, screen);
@ -185,7 +185,7 @@ void PairUFMGPU::reinit()
{
Pair::reinit();
ufml_gpu_reinit(atom->ntypes+1, cutsq, uf1, uf2, uf3, uf4, offset);
ufml_gpu_reinit(atom->ntypes+1, cutsq, uf1, uf2, uf3, offset);
}
/* ---------------------------------------------------------------------- */