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Merge pull request #1009 from ndtrung81/gpu-maint

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Fixed bugs to the tersoff gpu styles for OpenCL builds and some maintenance
This commit is contained in:
Steve Plimpton
2018-07-25 08:42:04 -06:00
committed by GitHub
parent 45532b7106 923ae041dc
commit c31d7c6f45
15 changed files with 77 additions and 62 deletions
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3
lib/gpu/geryon/nvd_device.h
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@ -260,6 +260,9 @@ class UCL_Device {
/// List all devices along with all properties
inline void print_all(std::ostream &out);
/// Select the platform that has accelerators (for compatibility with OpenCL)
inline int set_platform_accelerator(int pid=-1) { return UCL_SUCCESS; }
private:
int _device, _num_devices;
std::vector<NVDProperties> _properties;

4
lib/gpu/lal_atom.h
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@ -322,10 +322,12 @@ class Atom {
// Copy charges to device asynchronously
inline void add_q_data() {
time_q.start();
if (_q_avail==false) {
q.update_device(_nall,true);
_q_avail=true;
}
time_q.stop();
}
// Cast quaternions to write buffer
@ -347,10 +349,12 @@ class Atom {
// Copy quaternions to device
/** Copies nall()*4 elements **/
inline void add_quat_data() {
time_quat.start();
if (_quat_avail==false) {
quat.update_device(_nall*4,true);
_quat_avail=true;
}
time_quat.stop();
}
/// Cast velocities and tags to write buffer

8
lib/gpu/lal_device.cpp
View File

@ -130,8 +130,16 @@ int DeviceT::init_device(MPI_Comm world, MPI_Comm replica, const int first_gpu,
// Time on the device only if 1 proc per gpu
_time_device=true;
#if 0
// XXX: the following setting triggers a memory leak with OpenCL and MPI
// setting _time_device=true for all processes doesn't seem to be a
// problem with either (no segfault, no (large) memory leak.
// thus keeping this disabled for now. may need to review later.
// 2018-07-23 <akohlmey@gmail.com>
if (_procs_per_gpu>1)
_time_device=false;
#endif
// Set up a per device communicator
MPI_Comm_split(node_comm,my_gpu,0,&_comm_gpu);

14
lib/gpu/lal_neighbor.cpp
View File

@ -127,10 +127,10 @@ void Neighbor::alloc(bool &success) {
dev_packed.clear();
success=success && (dev_packed.alloc((_max_nbors+2)*_max_atoms,*dev,
_packed_permissions)==UCL_SUCCESS);
dev_acc.clear();
success=success && (dev_acc.alloc(_max_atoms,*dev,
dev_ilist.clear();
success=success && (dev_ilist.alloc(_max_atoms,*dev,
UCL_READ_WRITE)==UCL_SUCCESS);
_c_bytes+=dev_packed.row_bytes()+dev_acc.row_bytes();
_c_bytes+=dev_packed.row_bytes()+dev_ilist.row_bytes();
}
if (_max_host>0) {
nbor_host.clear();
@ -197,7 +197,7 @@ void Neighbor::clear() {
host_packed.clear();
host_acc.clear();
dev_acc.clear();
dev_ilist.clear();
dev_nbor.clear();
nbor_host.clear();
dev_packed.clear();
@ -281,7 +281,7 @@ void Neighbor::get_host(const int inum, int *ilist, int *numj,
}
UCL_D_Vec<int> acc_view;
acc_view.view_offset(inum,dev_nbor,inum*2);
ucl_copy(acc_view,host_acc,true);
ucl_copy(acc_view,host_acc,inum*2,true);
UCL_H_Vec<int> host_view;
host_view.alloc(_max_atoms,*dev,UCL_READ_WRITE);
@ -289,7 +289,7 @@ void Neighbor::get_host(const int inum, int *ilist, int *numj,
int i=ilist[ii];
host_view[i] = ii;
}
ucl_copy(dev_acc,host_view,true);
ucl_copy(dev_ilist,host_view,true);
time_nbor.stop();
@ -364,7 +364,7 @@ void Neighbor::get_host3(const int inum, const int nlist, int *ilist, int *numj,
}
UCL_D_Vec<int> acc_view;
acc_view.view_offset(inum,dev_nbor,inum*2);
ucl_copy(acc_view,host_acc,true);
ucl_copy(acc_view,host_acc,inum*2,true);
time_nbor.stop();
if (_use_packing==false) {

4
lib/gpu/lal_neighbor.h
View File

@ -110,7 +110,7 @@ class Neighbor {
}
if (_time_device) {
time_nbor.add_to_total();
time_kernel.add_to_total();
if (_use_packing==false) time_kernel.add_to_total();
if (_gpu_nbor==2) {
time_hybrid1.add_to_total();
time_hybrid2.add_to_total();
@ -200,7 +200,7 @@ class Neighbor {
/// Host storage for nbor counts (row 1) & accumulated neighbor counts (row2)
UCL_H_Vec<int> host_acc;
/// Device storage for accessing atom indices from the neighbor list (3-body)
UCL_D_Vec<int> dev_acc;
UCL_D_Vec<int> dev_ilist;
// ----------------- Data for GPU Neighbor Calculation ---------------

4
lib/gpu/lal_sw.cpp
View File

@ -243,7 +243,7 @@ void SWT::loop(const bool _eflag, const bool _vflag, const int evatom) {
this->k_three_end_vatom.run(&this->atom->x, &sw1, &sw2, &sw3,
&map, &elem2param, &_nelements,
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
&this->nbor->dev_acc, &this->dev_short_nbor,
&this->nbor->dev_ilist, &this->dev_short_nbor,
&end_ans->force, &end_ans->engv, &eflag, &vflag, &ainum,
&nbor_pitch, &this->_threads_per_atom, &this->_gpu_nbor);
@ -252,7 +252,7 @@ void SWT::loop(const bool _eflag, const bool _vflag, const int evatom) {
this->k_three_end.run(&this->atom->x, &sw1, &sw2, &sw3,
&map, &elem2param, &_nelements,
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
&this->nbor->dev_acc, &this->dev_short_nbor,
&this->nbor->dev_ilist, &this->dev_short_nbor,
&end_ans->force, &end_ans->engv, &eflag, &vflag, &ainum,
&nbor_pitch, &this->_threads_per_atom, &this->_gpu_nbor);

12
lib/gpu/lal_sw.cu
View File

@ -544,7 +544,7 @@ __kernel void k_sw_three_end(const __global numtyp4 *restrict x_,
const int nelements,
const __global int * dev_nbor,
const __global int * dev_packed,
const __global int * dev_acc,
const __global int * dev_ilist,
const __global int * dev_short_nbor,
__global acctyp4 *restrict ans,
__global acctyp *restrict engv,
@ -614,13 +614,13 @@ __kernel void k_sw_three_end(const __global numtyp4 *restrict x_,
int nbor_k,numk;
if (dev_nbor==dev_packed) {
if (gpu_nbor) nbor_k=j+nbor_pitch;
else nbor_k=dev_acc[j]+nbor_pitch;
else nbor_k=dev_ilist[j]+nbor_pitch;
numk=dev_nbor[nbor_k];
nbor_k+=nbor_pitch+fast_mul(j,t_per_atom-1);
k_end=nbor_k+fast_mul(numk/t_per_atom,n_stride)+(numk & (t_per_atom-1));
nbor_k+=offset_k;
} else {
nbor_k=dev_acc[j]+nbor_pitch;
nbor_k=dev_ilist[j]+nbor_pitch;
numk=dev_nbor[nbor_k];
nbor_k+=nbor_pitch;
nbor_k=dev_nbor[nbor_k];
@ -698,7 +698,7 @@ __kernel void k_sw_three_end_vatom(const __global numtyp4 *restrict x_,
const int nelements,
const __global int * dev_nbor,
const __global int * dev_packed,
const __global int * dev_acc,
const __global int * dev_ilist,
const __global int * dev_short_nbor,
__global acctyp4 *restrict ans,
__global acctyp *restrict engv,
@ -768,13 +768,13 @@ __kernel void k_sw_three_end_vatom(const __global numtyp4 *restrict x_,
int nbor_k,numk;
if (dev_nbor==dev_packed) {
if (gpu_nbor) nbor_k=j+nbor_pitch;
else nbor_k=dev_acc[j]+nbor_pitch;
else nbor_k=dev_ilist[j]+nbor_pitch;
numk=dev_nbor[nbor_k];
nbor_k+=nbor_pitch+fast_mul(j,t_per_atom-1);
k_end=nbor_k+fast_mul(numk/t_per_atom,n_stride)+(numk & (t_per_atom-1));
nbor_k+=offset_k;
} else {
nbor_k=dev_acc[j]+nbor_pitch;
nbor_k=dev_ilist[j]+nbor_pitch;
numk=dev_nbor[nbor_k];
nbor_k+=nbor_pitch;
nbor_k=dev_nbor[nbor_k];

6
lib/gpu/lal_tersoff.cpp
View File

@ -272,7 +272,7 @@ void TersoffT::loop(const bool _eflag, const bool _vflag, const int evatom) {
&map, &elem2param, &_nelements, &_nparams, &_zetaij,
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
&this->dev_short_nbor,
&_eflag, &this->_ainum, &nbor_pitch, &this->_threads_per_atom);
&eflag, &this->_ainum, &nbor_pitch, &this->_threads_per_atom);
ainum=this->ans->inum();
nbor_pitch=this->nbor->nbor_pitch();
@ -311,7 +311,7 @@ void TersoffT::loop(const bool _eflag, const bool _vflag, const int evatom) {
this->k_three_end_vatom.run(&this->atom->x, &ts1, &ts2, &ts4, &cutsq,
&map, &elem2param, &_nelements, &_nparams, &_zetaij,
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
&this->nbor->dev_acc, &this->dev_short_nbor,
&this->nbor->dev_ilist, &this->dev_short_nbor,
&end_ans->force, &end_ans->engv, &eflag, &vflag, &ainum,
&nbor_pitch, &this->_threads_per_atom, &this->_gpu_nbor);
@ -320,7 +320,7 @@ void TersoffT::loop(const bool _eflag, const bool _vflag, const int evatom) {
this->k_three_end.run(&this->atom->x, &ts1, &ts2, &ts4, &cutsq,
&map, &elem2param, &_nelements, &_nparams, &_zetaij,
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
&this->nbor->dev_acc, &this->dev_short_nbor,
&this->nbor->dev_ilist, &this->dev_short_nbor,
&end_ans->force, &end_ans->engv, &eflag, &vflag, &ainum,
&nbor_pitch, &this->_threads_per_atom, &this->_gpu_nbor);
}

12
lib/gpu/lal_tersoff.cu
View File

@ -696,7 +696,7 @@ __kernel void k_tersoff_three_end(const __global numtyp4 *restrict x_,
const __global acctyp4 *restrict zetaij,
const __global int * dev_nbor,
const __global int * dev_packed,
const __global int * dev_acc,
const __global int * dev_ilist,
const __global int * dev_short_nbor,
__global acctyp4 *restrict ans,
__global acctyp *restrict engv,
@ -777,13 +777,13 @@ __kernel void k_tersoff_three_end(const __global numtyp4 *restrict x_,
int nbor_k,numk;
if (dev_nbor==dev_packed) {
if (gpu_nbor) nbor_k=j+nbor_pitch;
else nbor_k=dev_acc[j]+nbor_pitch;
else nbor_k=dev_ilist[j]+nbor_pitch;
numk=dev_nbor[nbor_k];
nbor_k+=nbor_pitch+fast_mul(j,t_per_atom-1);
k_end=nbor_k+fast_mul(numk/t_per_atom,n_stride)+(numk & (t_per_atom-1));
nbor_k+=offset_k;
} else {
nbor_k=dev_acc[j]+nbor_pitch;
nbor_k=dev_ilist[j]+nbor_pitch;
numk=dev_nbor[nbor_k];
nbor_k+=nbor_pitch;
nbor_k=dev_nbor[nbor_k];
@ -941,7 +941,7 @@ __kernel void k_tersoff_three_end_vatom(const __global numtyp4 *restrict x_,
const __global acctyp4 *restrict zetaij,
const __global int * dev_nbor,
const __global int * dev_packed,
const __global int * dev_acc,
const __global int * dev_ilist,
const __global int * dev_short_nbor,
__global acctyp4 *restrict ans,
__global acctyp *restrict engv,
@ -1022,13 +1022,13 @@ __kernel void k_tersoff_three_end_vatom(const __global numtyp4 *restrict x_,
int nbor_k,numk;
if (dev_nbor==dev_packed) {
if (gpu_nbor) nbor_k=j+nbor_pitch;
else nbor_k=dev_acc[j]+nbor_pitch;
else nbor_k=dev_ilist[j]+nbor_pitch;
numk=dev_nbor[nbor_k];
nbor_k+=nbor_pitch+fast_mul(j,t_per_atom-1);
k_end=nbor_k+fast_mul(numk/t_per_atom,n_stride)+(numk & (t_per_atom-1));
nbor_k+=offset_k;
} else {
nbor_k=dev_acc[j]+nbor_pitch;
nbor_k=dev_ilist[j]+nbor_pitch;
numk=dev_nbor[nbor_k];
nbor_k+=nbor_pitch;
nbor_k=dev_nbor[nbor_k];

6
lib/gpu/lal_tersoff_mod.cpp
View File

@ -272,7 +272,7 @@ void TersoffMT::loop(const bool _eflag, const bool _vflag, const int evatom) {
&map, &elem2param, &_nelements, &_nparams, &_zetaij,
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
&this->dev_short_nbor,
&_eflag, &this->_ainum, &nbor_pitch, &this->_threads_per_atom);
&eflag, &this->_ainum, &nbor_pitch, &this->_threads_per_atom);
ainum=this->ans->inum();
nbor_pitch=this->nbor->nbor_pitch();
@ -311,7 +311,7 @@ void TersoffMT::loop(const bool _eflag, const bool _vflag, const int evatom) {
this->k_three_end_vatom.run(&this->atom->x, &ts1, &ts2, &ts4, &ts5, &cutsq,
&map, &elem2param, &_nelements, &_nparams, &_zetaij,
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
&this->nbor->dev_acc, &this->dev_short_nbor,
&this->nbor->dev_ilist, &this->dev_short_nbor,
&end_ans->force, &end_ans->engv, &eflag, &vflag, &ainum,
&nbor_pitch, &this->_threads_per_atom, &this->_gpu_nbor);
@ -320,7 +320,7 @@ void TersoffMT::loop(const bool _eflag, const bool _vflag, const int evatom) {
this->k_three_end.run(&this->atom->x, &ts1, &ts2, &ts4, &ts5, &cutsq,
&map, &elem2param, &_nelements, &_nparams, &_zetaij,
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
&this->nbor->dev_acc, &this->dev_short_nbor,
&this->nbor->dev_ilist, &this->dev_short_nbor,
&end_ans->force, &end_ans->engv, &eflag, &vflag, &ainum,
&nbor_pitch, &this->_threads_per_atom, &this->_gpu_nbor);
}

22
lib/gpu/lal_tersoff_mod.cu
View File

@ -272,7 +272,7 @@ __kernel void k_tersoff_mod_zeta(const __global numtyp4 *restrict x_,
if (ii<inum) {
int nbor_j, nbor_end, i, numj;
const int* nbor_mem=dev_packed;
const __global int* nbor_mem=dev_packed;
int offset_j=offset/t_per_atom;
nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
n_stride,nbor_end,nbor_j);
@ -432,7 +432,7 @@ __kernel void k_tersoff_mod_repulsive(const __global numtyp4 *restrict x_,
if (ii<inum) {
int nbor, nbor_end, i, numj;
const int* nbor_mem=dev_packed;
const __global int* nbor_mem=dev_packed;
nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
n_stride,nbor_end,nbor);
@ -547,7 +547,7 @@ __kernel void k_tersoff_mod_three_center(const __global numtyp4 *restrict x_,
if (ii<inum) {
int i, numj, nbor_j, nbor_end;
const int* nbor_mem=dev_packed;
const __global int* nbor_mem=dev_packed;
int offset_j=offset/t_per_atom;
nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
n_stride,nbor_end,nbor_j);
@ -702,7 +702,7 @@ __kernel void k_tersoff_mod_three_end(const __global numtyp4 *restrict x_,
const __global acctyp4 *restrict zetaij,
const __global int * dev_nbor,
const __global int * dev_packed,
const __global int * dev_acc,
const __global int * dev_ilist,
const __global int * dev_short_nbor,
__global acctyp4 *restrict ans,
__global acctyp *restrict engv,
@ -740,7 +740,7 @@ __kernel void k_tersoff_mod_three_end(const __global numtyp4 *restrict x_,
if (ii<inum) {
int i, numj, nbor_j, nbor_end, k_end;
const int* nbor_mem=dev_packed;
const __global int* nbor_mem=dev_packed;
int offset_j=offset/t_per_atom;
nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
n_stride,nbor_end,nbor_j);
@ -785,13 +785,13 @@ __kernel void k_tersoff_mod_three_end(const __global numtyp4 *restrict x_,
int nbor_k,numk;
if (dev_nbor==dev_packed) {
if (gpu_nbor) nbor_k=j+nbor_pitch;
else nbor_k=dev_acc[j]+nbor_pitch;
else nbor_k=dev_ilist[j]+nbor_pitch;
numk=dev_nbor[nbor_k];
nbor_k+=nbor_pitch+fast_mul(j,t_per_atom-1);
k_end=nbor_k+fast_mul(numk/t_per_atom,n_stride)+(numk & (t_per_atom-1));
nbor_k+=offset_k;
} else {
nbor_k=dev_acc[j]+nbor_pitch;
nbor_k=dev_ilist[j]+nbor_pitch;
numk=dev_nbor[nbor_k];
nbor_k+=nbor_pitch;
nbor_k=dev_nbor[nbor_k];
@ -956,7 +956,7 @@ __kernel void k_tersoff_mod_three_end_vatom(const __global numtyp4 *restrict x_,
const __global acctyp4 *restrict zetaij,
const __global int * dev_nbor,
const __global int * dev_packed,
const __global int * dev_acc,
const __global int * dev_ilist,
const __global int * dev_short_nbor,
__global acctyp4 *restrict ans,
__global acctyp *restrict engv,
@ -994,7 +994,7 @@ __kernel void k_tersoff_mod_three_end_vatom(const __global numtyp4 *restrict x_,
if (ii<inum) {
int i, numj, nbor_j, nbor_end, k_end;
const int* nbor_mem = dev_packed;
const __global int* nbor_mem = dev_packed;
int offset_j=offset/t_per_atom;
nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
n_stride,nbor_end,nbor_j);
@ -1039,13 +1039,13 @@ __kernel void k_tersoff_mod_three_end_vatom(const __global numtyp4 *restrict x_,
int nbor_k,numk;
if (dev_nbor==dev_packed) {
if (gpu_nbor) nbor_k=j+nbor_pitch;
else nbor_k=dev_acc[j]+nbor_pitch;
else nbor_k=dev_ilist[j]+nbor_pitch;
numk=dev_nbor[nbor_k];
nbor_k+=nbor_pitch+fast_mul(j,t_per_atom-1);
k_end=nbor_k+fast_mul(numk/t_per_atom,n_stride)+(numk & (t_per_atom-1));
nbor_k+=offset_k;
} else {
nbor_k=dev_acc[j]+nbor_pitch;
nbor_k=dev_ilist[j]+nbor_pitch;
numk=dev_nbor[nbor_k];
nbor_k+=nbor_pitch;
nbor_k=dev_nbor[nbor_k];

6
lib/gpu/lal_tersoff_zbl.cpp
View File

@ -297,7 +297,7 @@ void TersoffZT::loop(const bool _eflag, const bool _vflag, const int evatom) {
&map, &elem2param, &_nelements, &_nparams, &_zetaij,
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
&this->dev_short_nbor,
&_eflag, &this->_ainum, &nbor_pitch, &this->_threads_per_atom);
&eflag, &this->_ainum, &nbor_pitch, &this->_threads_per_atom);
ainum=this->ans->inum();
nbor_pitch=this->nbor->nbor_pitch();
@ -337,7 +337,7 @@ void TersoffZT::loop(const bool _eflag, const bool _vflag, const int evatom) {
this->k_three_end_vatom.run(&this->atom->x, &ts1, &ts2, &ts4, &cutsq,
&map, &elem2param, &_nelements, &_nparams, &_zetaij,
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
&this->nbor->dev_acc, &this->dev_short_nbor,
&this->nbor->dev_ilist, &this->dev_short_nbor,
&end_ans->force, &end_ans->engv, &eflag, &vflag, &ainum,
&nbor_pitch, &this->_threads_per_atom, &this->_gpu_nbor);
@ -346,7 +346,7 @@ void TersoffZT::loop(const bool _eflag, const bool _vflag, const int evatom) {
this->k_three_end.run(&this->atom->x, &ts1, &ts2, &ts4, &cutsq,
&map, &elem2param, &_nelements, &_nparams, &_zetaij,
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
&this->nbor->dev_acc, &this->dev_short_nbor,
&this->nbor->dev_ilist, &this->dev_short_nbor,
&end_ans->force, &end_ans->engv, &eflag, &vflag, &ainum,
&nbor_pitch, &this->_threads_per_atom, &this->_gpu_nbor);
}

22
lib/gpu/lal_tersoff_zbl.cu
View File

@ -278,7 +278,7 @@ __kernel void k_tersoff_zbl_zeta(const __global numtyp4 *restrict x_,
if (ii<inum) {
int nbor_j, nbor_end, i, numj;
const int* nbor_mem=dev_packed;
const __global int* nbor_mem=dev_packed;
int offset_j=offset/t_per_atom;
nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
n_stride,nbor_end,nbor_j);
@ -445,7 +445,7 @@ __kernel void k_tersoff_zbl_repulsive(const __global numtyp4 *restrict x_,
if (ii<inum) {
int nbor, nbor_end, i, numj;
const int* nbor_mem=dev_packed;
const __global int* nbor_mem=dev_packed;
nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
n_stride,nbor_end,nbor);
@ -563,7 +563,7 @@ __kernel void k_tersoff_zbl_three_center(const __global numtyp4 *restrict x_,
if (ii<inum) {
int i, numj, nbor_j, nbor_end;
const int* nbor_mem=dev_packed;
const __global int* nbor_mem=dev_packed;
int offset_j=offset/t_per_atom;
nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
n_stride,nbor_end,nbor_j);
@ -714,7 +714,7 @@ __kernel void k_tersoff_zbl_three_end(const __global numtyp4 *restrict x_,
const __global acctyp4 *restrict zetaij,
const __global int * dev_nbor,
const __global int * dev_packed,
const __global int * dev_acc,
const __global int * dev_ilist,
const __global int * dev_short_nbor,
__global acctyp4 *restrict ans,
__global acctyp *restrict engv,
@ -750,7 +750,7 @@ __kernel void k_tersoff_zbl_three_end(const __global numtyp4 *restrict x_,
if (ii<inum) {
int i, numj, nbor_j, nbor_end, k_end;
const int* nbor_mem=dev_packed;
const __global int* nbor_mem=dev_packed;
int offset_j=offset/t_per_atom;
nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
n_stride,nbor_end,nbor_j);
@ -795,13 +795,13 @@ __kernel void k_tersoff_zbl_three_end(const __global numtyp4 *restrict x_,
int nbor_k,numk;
if (dev_nbor==dev_packed) {
if (gpu_nbor) nbor_k=j+nbor_pitch;
else nbor_k=dev_acc[j]+nbor_pitch;
else nbor_k=dev_ilist[j]+nbor_pitch;
numk=dev_nbor[nbor_k];
nbor_k+=nbor_pitch+fast_mul(j,t_per_atom-1);
k_end=nbor_k+fast_mul(numk/t_per_atom,n_stride)+(numk & (t_per_atom-1));
nbor_k+=offset_k;
} else {
nbor_k=dev_acc[j]+nbor_pitch;
nbor_k=dev_ilist[j]+nbor_pitch;
numk=dev_nbor[nbor_k];
nbor_k+=nbor_pitch;
nbor_k=dev_nbor[nbor_k];
@ -959,7 +959,7 @@ __kernel void k_tersoff_zbl_three_end_vatom(const __global numtyp4 *restrict x_,
const __global acctyp4 *restrict zetaij,
const __global int * dev_nbor,
const __global int * dev_packed,
const __global int * dev_acc,
const __global int * dev_ilist,
const __global int * dev_short_nbor,
__global acctyp4 *restrict ans,
__global acctyp *restrict engv,
@ -995,7 +995,7 @@ __kernel void k_tersoff_zbl_three_end_vatom(const __global numtyp4 *restrict x_,
if (ii<inum) {
int i, numj, nbor_j, nbor_end, k_end;
const int* nbor_mem = dev_packed;
const __global int* nbor_mem = dev_packed;
int offset_j=offset/t_per_atom;
nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
n_stride,nbor_end,nbor_j);
@ -1040,13 +1040,13 @@ __kernel void k_tersoff_zbl_three_end_vatom(const __global numtyp4 *restrict x_,
int nbor_k,numk;
if (dev_nbor==dev_packed) {
if (gpu_nbor) nbor_k=j+nbor_pitch;
else nbor_k=dev_acc[j]+nbor_pitch;
else nbor_k=dev_ilist[j]+nbor_pitch;
numk=dev_nbor[nbor_k];
nbor_k+=nbor_pitch+fast_mul(j,t_per_atom-1);
k_end=nbor_k+fast_mul(numk/t_per_atom,n_stride)+(numk & (t_per_atom-1));
nbor_k+=offset_k;
} else {
nbor_k=dev_acc[j]+nbor_pitch;
nbor_k=dev_ilist[j]+nbor_pitch;
numk=dev_nbor[nbor_k];
nbor_k+=nbor_pitch;
nbor_k=dev_nbor[nbor_k];

4
lib/gpu/lal_vashishta.cpp
View File

@ -278,7 +278,7 @@ void VashishtaT::loop(const bool _eflag, const bool _vflag, const int evatom) {
this->k_three_end_vatom.run(&this->atom->x, &param1, &param2, &param3, &param4, &param5,
&map, &elem2param, &_nelements,
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
&this->nbor->dev_acc, &this->dev_short_nbor,
&this->nbor->dev_ilist, &this->dev_short_nbor,
&end_ans->force, &end_ans->engv, &eflag, &vflag, &ainum,
&nbor_pitch, &this->_threads_per_atom, &this->_gpu_nbor);
} else {
@ -286,7 +286,7 @@ void VashishtaT::loop(const bool _eflag, const bool _vflag, const int evatom) {
this->k_three_end.run(&this->atom->x, &param1, &param2, &param3, &param4, &param5,
&map, &elem2param, &_nelements,
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
&this->nbor->dev_acc, &this->dev_short_nbor,
&this->nbor->dev_ilist, &this->dev_short_nbor,
&end_ans->force, &end_ans->engv, &eflag, &vflag, &ainum,
&nbor_pitch, &this->_threads_per_atom, &this->_gpu_nbor);
}

12
lib/gpu/lal_vashishta.cu
View File

@ -554,7 +554,7 @@ __kernel void k_vashishta_three_end(const __global numtyp4 *restrict x_,
const int nelements,
const __global int * dev_nbor,
const __global int * dev_packed,
const __global int * dev_acc,
const __global int * dev_ilist,
const __global int * dev_short_nbor,
__global acctyp4 *restrict ans,
__global acctyp *restrict engv,
@ -623,13 +623,13 @@ __kernel void k_vashishta_three_end(const __global numtyp4 *restrict x_,
int nbor_k,numk;
if (dev_nbor==dev_packed) {
if (gpu_nbor) nbor_k=j+nbor_pitch;
else nbor_k=dev_acc[j]+nbor_pitch;
else nbor_k=dev_ilist[j]+nbor_pitch;
numk=dev_nbor[nbor_k];
nbor_k+=nbor_pitch+fast_mul(j,t_per_atom-1);
k_end=nbor_k+fast_mul(numk/t_per_atom,n_stride)+(numk & (t_per_atom-1));
nbor_k+=offset_k;
} else {
nbor_k=dev_acc[j]+nbor_pitch;
nbor_k=dev_ilist[j]+nbor_pitch;
numk=dev_nbor[nbor_k];
nbor_k+=nbor_pitch;
nbor_k=dev_nbor[nbor_k];
@ -709,7 +709,7 @@ __kernel void k_vashishta_three_end_vatom(const __global numtyp4 *restrict x_,
const int nelements,
const __global int * dev_nbor,
const __global int * dev_packed,
const __global int * dev_acc,
const __global int * dev_ilist,
const __global int * dev_short_nbor,
__global acctyp4 *restrict ans,
__global acctyp *restrict engv,
@ -778,13 +778,13 @@ __kernel void k_vashishta_three_end_vatom(const __global numtyp4 *restrict x_,
int nbor_k,numk;
if (dev_nbor==dev_packed) {
if (gpu_nbor) nbor_k=j+nbor_pitch;
else nbor_k=dev_acc[j]+nbor_pitch;
else nbor_k=dev_ilist[j]+nbor_pitch;
numk=dev_nbor[nbor_k];
nbor_k+=nbor_pitch+fast_mul(j,t_per_atom-1);
k_end=nbor_k+fast_mul(numk/t_per_atom,n_stride)+(numk & (t_per_atom-1));
nbor_k+=offset_k;
} else {
nbor_k=dev_acc[j]+nbor_pitch;
nbor_k=dev_ilist[j]+nbor_pitch;
numk=dev_nbor[nbor_k];
nbor_k+=nbor_pitch;
nbor_k=dev_nbor[nbor_k];