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This commit is contained in:
Gurgen
2021-05-12 00:14:27 +03:00
parent 5b8763c471
commit d3186b74f7
4 changed files with 71 additions and 39 deletions
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36
lib/gpu/lal_lj_smooth.cpp
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@ -51,16 +51,31 @@ int LJSMOOTHT::init(const int ntypes,
double **host_ljsw0, double **host_ljsw1, double **host_ljsw2, double **host_ljsw3,
double **host_ljsw4,
double **cut_inner, double **cut_inner_sq) {
const int max_shared_types=this->device->max_shared_types();
int onetype=0;
#ifdef USE_OPENCL
if (maxspecial==0)
for (int i=1; i<ntypes; i++)
for (int j=i; j<ntypes; j++)
if (host_cutsq[i][j]>0) {
if (onetype>0)
onetype=-1;
else if (onetype==0)
onetype=i*max_shared_types+j;
}
if (onetype<0) onetype=0;
#endif
int success;
success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size,gpu_split,
_screen,lj_smooth,"k_lj_smooth");
_screen,lj_smooth,"k_lj_smooth",onetype);
if (success!=0)
return success;
// If atom type constants fit in shared memory use fast kernel
int lj_types=ntypes;
shared_types=false;
int max_shared_types=this->device->max_shared_types();
if (lj_types<=max_shared_types && this->_block_size>=max_shared_types) {
lj_types=max_shared_types;
shared_types=true;
@ -145,19 +160,9 @@ double LJSMOOTHT::host_memory_usage() const {
// Calculate energies, forces, and torques
// ---------------------------------------------------------------------------
template <class numtyp, class acctyp>
int LJSMOOTHT::loop(const int _eflag, const int _vflag) {
int LJSMOOTHT::loop(const int eflag, const int vflag) {
// Compute the block size and grid size to keep all cores busy
const int BX=this->block_size();
int eflag, vflag;
if (_eflag)
eflag=1;
else
eflag=0;
if (_vflag)
vflag=1;
else
vflag=0;
int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
(BX/this->_threads_per_atom)));
@ -166,8 +171,8 @@ int LJSMOOTHT::loop(const int _eflag, const int _vflag) {
int nbor_pitch=this->nbor->nbor_pitch();
this->time_pair.start();
if (shared_types) {
this->k_pair_fast.set_size(GX,BX);
this->k_pair_fast.run(&this->atom->x, &lj1, &lj3, &ljsw, &ljsw0, &sp_lj,
this->k_pair_sel->set_size(GX,BX);
this->k_pair_sel->run(&this->atom->x, &lj1, &lj3, &ljsw, &ljsw0, &sp_lj,
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
&this->ans->force, &this->ans->engv, &eflag,
&vflag, &ainum, &nbor_pitch,
@ -180,6 +185,7 @@ int LJSMOOTHT::loop(const int _eflag, const int _vflag) {
&ainum, &nbor_pitch, &this->_threads_per_atom);
}
this->time_pair.stop();
return GX;
}
template class LJSMOOTH<PRECISION,ACC_PRECISION>;

67
lib/gpu/lal_lj_smooth.cu
View File

@ -40,16 +40,20 @@ __kernel void k_lj_smooth(const __global numtyp4 *restrict x_,
int tid, ii, offset;
atom_info(t_per_atom,ii,tid,offset);
acctyp energy=(acctyp)0;
int n_stride;
local_allocate_store_pair();
acctyp4 f;
f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
acctyp virial[6];
for (int i=0; i<6; i++)
virial[i]=(acctyp)0;
acctyp energy, virial[6];
if (EVFLAG) {
energy=(acctyp)0;
for (int i=0; i<6; i++) virial[i]=(acctyp)0;
}
if (ii<inum) {
int i, numj, nbor, nbor_end;
__local int n_stride;
nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
n_stride,nbor_end,nbor);
@ -96,7 +100,7 @@ __kernel void k_lj_smooth(const __global numtyp4 *restrict x_,
f.y+=dely*force;
f.z+=delz*force;
if (eflag>0) {
if (EVFLAG && eflag) {
numtyp e;
if (rsq < lj1[mtype].w)
e = r6inv * (lj3[mtype].x*r6inv - lj3[mtype].y) - lj3[mtype].z;
@ -108,7 +112,7 @@ __kernel void k_lj_smooth(const __global numtyp4 *restrict x_,
//numtyp e=r6inv*(lj3[mtype].x*r6inv-lj3[mtype].y);
energy+=factor_lj*e;
}
if (vflag>0) {
if (EVFLAG && vflag) {
virial[0] += delx*delx*force;
virial[1] += dely*dely*force;
virial[2] += delz*delz*force;
@ -119,9 +123,9 @@ __kernel void k_lj_smooth(const __global numtyp4 *restrict x_,
}
} // for nbor
store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
ans,engv);
} // if ii
store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
ans,engv);
}
__kernel void k_lj_smooth_fast(const __global numtyp4 *restrict x_,
@ -139,6 +143,7 @@ __kernel void k_lj_smooth_fast(const __global numtyp4 *restrict x_,
int tid, ii, offset;
atom_info(t_per_atom,ii,tid,offset);
#ifndef ONETYPE
__local numtyp4 lj1[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
__local numtyp4 lj3[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
__local numtyp sp_lj[4];
@ -146,40 +151,60 @@ __kernel void k_lj_smooth_fast(const __global numtyp4 *restrict x_,
sp_lj[tid]=sp_lj_in[tid];
if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
lj1[tid]=lj1_in[tid];
if (eflag>0)
if (EVFLAG && eflag)
lj3[tid]=lj3_in[tid];
}
__syncthreads();
#else
const numtyp lj1x=lj1_in[ONETYPE].x;
const numtyp lj1y=lj1_in[ONETYPE].y;
const numtyp cutsq=lj1_in[ONETYPE].z;
numtyp lj3x, lj3y, lj3z;
if (EVFLAG && eflag) {
lj3x=lj3_in[ONETYPE].x;
lj3y=lj3_in[ONETYPE].y;
lj3z=lj3_in[ONETYPE].z;
}
#endif
int n_stride;
local_allocate_store_pair();
acctyp energy=(acctyp)0;
acctyp4 f;
f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
acctyp virial[6];
for (int i=0; i<6; i++)
virial[i]=(acctyp)0;
__syncthreads();
acctyp energy, virial[6];
if (EVFLAG) {
energy=(acctyp)0;
for (int i=0; i<6; i++) virial[i]=(acctyp)0;
}
if (ii<inum) {
int i, numj, nbor, nbor_end;
__local int n_stride;
nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
n_stride,nbor_end,nbor);
numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
#ifndef ONETYPE
int iw=ix.w;
int itype=fast_mul((int)MAX_SHARED_TYPES,iw);
numtyp force, r6inv, factor_lj, forcelj;
numtyp r, t, tsq, fskin;
for ( ; nbor<nbor_end; nbor+=n_stride) {
#endif
NOUNROLL
for ( ; nbor<nbor_end; nbor+=n_stride) {
int j=dev_packed[nbor];
#ifndef ONETYPE
factor_lj = sp_lj[sbmask(j)];
j &= NEIGHMASK;
#endif
numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
#ifndef ONETYPE
int mtype=itype+jx.w;
#endif
// Compute r12
numtyp delx = ix.x-jx.x;
@ -207,7 +232,7 @@ __kernel void k_lj_smooth_fast(const __global numtyp4 *restrict x_,
f.y+=dely*force;
f.z+=delz*force;
if (eflag>0) {
if (EVFLAG && eflag) {
numtyp e;
if (rsq < lj1[mtype].w)
e = r6inv * (lj3[mtype].x*r6inv - lj3[mtype].y) - lj3[mtype].z;
@ -218,7 +243,7 @@ __kernel void k_lj_smooth_fast(const __global numtyp4 *restrict x_,
energy+=factor_lj*e;
}
if (vflag>0) {
if (EVFLAG && vflag) {
virial[0] += delx*delx*force;
virial[1] += dely*dely*force;
virial[2] += delz*delz*force;
@ -229,7 +254,7 @@ __kernel void k_lj_smooth_fast(const __global numtyp4 *restrict x_,
}
} // for nbor
store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
ans,engv);
} // if ii
store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
ans,engv);
}

4
lib/gpu/lal_lj_smooth_ext.cpp
View File

@ -57,7 +57,7 @@ int ljsmt_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
int init_ok=0;
if (world_me==0)
init_ok=LJSMTMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3,
host_lj4, offset, special_lj, inum, nall, 300,
host_lj4, offset, special_lj, inum, nall, max_nbors,
maxspecial, cell_size, gpu_split, screen,
host_ljsw0, host_ljsw1, host_ljsw2, host_ljsw3, host_ljsw4, cut_inner, cut_inner_sq);
@ -76,7 +76,7 @@ int ljsmt_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
}
if (gpu_rank==i && world_me!=0)
init_ok=LJSMTMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4,
offset, special_lj, inum, nall, 300, maxspecial,
offset, special_lj, inum, nall, max_nbors, maxspecial,
cell_size, gpu_split, screen, host_ljsw0, host_ljsw1, host_ljsw2, host_ljsw3,
host_ljsw4, cut_inner, cut_inner_sq);

3
src/GPU/pair_lj_smooth_gpu.cpp
View File

@ -171,9 +171,10 @@ void PairLJSmoothGPU::init_style()
int maxspecial=0;
if (atom->molecular)
maxspecial=atom->maxspecial;
int mnf = 5e-2 * neighbor->oneatom;
int success = ljsmt_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4,
offset, force->special_lj, atom->nlocal,
atom->nlocal+atom->nghost, 300, maxspecial,
atom->nlocal+atom->nghost, mnf, maxspecial,
cell_size, gpu_mode, screen, ljsw0, ljsw1, ljsw2,
ljsw3, ljsw4, cut_inner, cut_inner_sq);
GPU_EXTRA::check_flag(success,error,world);