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Fixes issue from Feb 2021 GPU package update for tersoff styles using multiple types.

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This commit is contained in:
Michael Brown
2021-04-18 01:40:33 -07:00
parent 288c0a8023
commit 3d5897c926
10 changed files with 28 additions and 79 deletions
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12
lib/gpu/lal_tersoff.cpp
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@ -108,10 +108,7 @@ int TersoffT::init(const int ntypes, const int nlocal, const int nall, const int
_nparams = nparams; _nparams = nparams;
_nelements = nelements; _nelements = nelements;
UCL_H_Vec<numtyp> host_write(ntypes*ntypes,*(this->ucl_device), _cutsq_max=0.0;
UCL_READ_WRITE);
host_write.zero();
cutsq_pair.alloc(ntypes*ntypes,*(this->ucl_device),UCL_READ_ONLY);
for (int ii=1; ii<ntypes; ii++) { for (int ii=1; ii<ntypes; ii++) {
const int i=host_map[ii]; const int i=host_map[ii];
for (int jj=1; jj<ntypes; jj++) { for (int jj=1; jj<ntypes; jj++) {
@ -120,12 +117,10 @@ int TersoffT::init(const int ntypes, const int nlocal, const int nall, const int
const int k=host_map[kk]; const int k=host_map[kk];
if (i<0 || j<0 || k<0) continue; if (i<0 || j<0 || k<0) continue;
const int ijkparam = host_elem2param[i][j][k]; const int ijkparam = host_elem2param[i][j][k];
if (host_cutsq[ijkparam]>host_write[ii*ntypes+jj]) if (host_cutsq[ijkparam]>_cutsq_max) _cutsq_max=host_cutsq[ijkparam];
host_write[ii*ntypes+jj]=host_cutsq[ijkparam];
} }
} }
} }
ucl_copy(cutsq_pair,host_write,ntypes*ntypes);
// -------------------------------------------------------------------- // --------------------------------------------------------------------
UCL_H_Vec<numtyp4> dview(nparams,*(this->ucl_device), UCL_H_Vec<numtyp4> dview(nparams,*(this->ucl_device),
@ -235,7 +230,6 @@ void TersoffT::clear() {
ts3.clear(); ts3.clear();
ts4.clear(); ts4.clear();
ts5.clear(); ts5.clear();
cutsq_pair.clear();
map.clear(); map.clear();
elem2param.clear(); elem2param.clear();
_zetaij.clear(); _zetaij.clear();
@ -286,7 +280,7 @@ int TersoffT::loop(const int eflag, const int vflag, const int evatom,
int BX=this->block_pair(); int BX=this->block_pair();
int GX=static_cast<int>(ceil(static_cast<double>(ainum)/BX)); int GX=static_cast<int>(ceil(static_cast<double>(ainum)/BX));
this->k_short_nbor.set_size(GX,BX); this->k_short_nbor.set_size(GX,BX);
this->k_short_nbor.run(&this->atom->x, &cutsq_pair, &_ntypes, this->k_short_nbor.run(&this->atom->x, &_cutsq_max, &_ntypes,
&this->nbor->dev_nbor, &this->nbor->dev_packed, &this->nbor->dev_nbor, &this->nbor->dev_packed,
&ainum, &nbor_pitch, &this->_threads_per_atom); &ainum, &nbor_pitch, &this->_threads_per_atom);

16
lib/gpu/lal_tersoff.cu
View File

@ -226,17 +226,13 @@ _texture_2d( pos_tex,int4);
#endif #endif
__kernel void k_tersoff_short_nbor(const __global numtyp4 *restrict x_, __kernel void k_tersoff_short_nbor(const __global numtyp4 *restrict x_,
const __global numtyp *restrict cutsq_pair, const numtyp cutsq, const int ntypes,
const int ntypes, __global int * dev_nbor, __global int * dev_nbor,
const __global int * dev_packed, const __global int * dev_packed,
const int inum, const int nbor_pitch, const int inum, const int nbor_pitch,
const int t_per_atom_in) { const int t_per_atom_in) {
const int ii=GLOBAL_ID_X; const int ii=GLOBAL_ID_X;
#ifdef ONETYPE
const numtyp cutsq=cutsq_pair[ONETYPE];
#endif
if (ii<inum) { if (ii<inum) {
const int i=dev_packed[ii]; const int i=dev_packed[ii];
int nbor=ii+nbor_pitch; int nbor=ii+nbor_pitch;
@ -245,9 +241,6 @@ __kernel void k_tersoff_short_nbor(const __global numtyp4 *restrict x_,
const int nbor_end=nbor+fast_mul(numj,nbor_pitch); const int nbor_end=nbor+fast_mul(numj,nbor_pitch);
numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i]; numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
#ifndef ONETYPE
const int itype=ix.w*ntypes;
#endif
int newj=0; int newj=0;
__global int *out_list=dev_nbor+2*nbor_pitch+ii*t_per_atom; __global int *out_list=dev_nbor+2*nbor_pitch+ii*t_per_atom;
@ -258,11 +251,6 @@ __kernel void k_tersoff_short_nbor(const __global numtyp4 *restrict x_,
int j = sj & NEIGHMASK; int j = sj & NEIGHMASK;
numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j]; numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
#ifndef ONETYPE
const int mtype=jx.w+itype;
const numtyp cutsq=cutsq_pair[mtype];
#endif
// Compute r12 // Compute r12
numtyp delx = ix.x-jx.x; numtyp delx = ix.x-jx.x;
numtyp dely = ix.y-jx.y; numtyp dely = ix.y-jx.y;

2
lib/gpu/lal_tersoff.h
View File

@ -73,7 +73,7 @@ class Tersoff : public BaseThree<numtyp, acctyp> {
/// ts5.x = beta, ts5.y = powern, ts5.z = lam2, ts5.w = bigb /// ts5.x = beta, ts5.y = powern, ts5.z = lam2, ts5.w = bigb
UCL_D_Vec<numtyp4> ts5; UCL_D_Vec<numtyp4> ts5;
UCL_D_Vec<numtyp> cutsq_pair; numtyp _cutsq_max;
UCL_D_Vec<int> elem2param; UCL_D_Vec<int> elem2param;
UCL_D_Vec<int> map; UCL_D_Vec<int> map;

5
lib/gpu/lal_tersoff_extra.h
View File

@ -142,7 +142,10 @@ ucl_inline numtyp ters_fa_d(const numtyp r,
numtyp *ans_d) numtyp *ans_d)
{ {
#ifndef ONETYPE #ifndef ONETYPE
if (r > param_bigr + param_bigd) return (numtyp)0.0; if (r > param_bigr + param_bigd) {
*ans_d = (numtyp)0.0;
return (numtyp)0.0;
}
#endif #endif
numtyp dfc; numtyp dfc;
const numtyp fc=ters_fc_d(r,param_bigr,param_bigd,&dfc); const numtyp fc=ters_fc_d(r,param_bigr,param_bigd,&dfc);

12
lib/gpu/lal_tersoff_mod.cpp
View File

@ -105,10 +105,7 @@ int TersoffMT::init(const int ntypes, const int nlocal, const int nall, const in
_nparams = nparams; _nparams = nparams;
_nelements = nelements; _nelements = nelements;
UCL_H_Vec<numtyp> host_write(ntypes*ntypes,*(this->ucl_device), _cutsq_max=0.0;
UCL_READ_WRITE);
host_write.zero();
cutsq_pair.alloc(ntypes*ntypes,*(this->ucl_device),UCL_READ_ONLY);
for (int ii=1; ii<ntypes; ii++) { for (int ii=1; ii<ntypes; ii++) {
const int i=host_map[ii]; const int i=host_map[ii];
for (int jj=1; jj<ntypes; jj++) { for (int jj=1; jj<ntypes; jj++) {
@ -117,12 +114,10 @@ int TersoffMT::init(const int ntypes, const int nlocal, const int nall, const in
const int k=host_map[kk]; const int k=host_map[kk];
if (i<0 || j<0 || k<0) continue; if (i<0 || j<0 || k<0) continue;
const int ijkparam = host_elem2param[i][j][k]; const int ijkparam = host_elem2param[i][j][k];
if (host_cutsq[ijkparam]>host_write[ii*ntypes+jj]) if (host_cutsq[ijkparam]>_cutsq_max) _cutsq_max=host_cutsq[ijkparam];
host_write[ii*ntypes+jj]=host_cutsq[ijkparam];
} }
} }
} }
ucl_copy(cutsq_pair,host_write,ntypes*ntypes);
UCL_H_Vec<numtyp4> dview(nparams,*(this->ucl_device), UCL_H_Vec<numtyp4> dview(nparams,*(this->ucl_device),
UCL_WRITE_ONLY); UCL_WRITE_ONLY);
@ -229,7 +224,6 @@ void TersoffMT::clear() {
ts3.clear(); ts3.clear();
ts4.clear(); ts4.clear();
ts5.clear(); ts5.clear();
cutsq_pair.clear();
map.clear(); map.clear();
elem2param.clear(); elem2param.clear();
_zetaij.clear(); _zetaij.clear();
@ -275,7 +269,7 @@ int TersoffMT::loop(const int eflag, const int vflag, const int evatom,
int BX=this->block_pair(); int BX=this->block_pair();
int GX=static_cast<int>(ceil(static_cast<double>(ainum)/BX)); int GX=static_cast<int>(ceil(static_cast<double>(ainum)/BX));
this->k_short_nbor.set_size(GX,BX); this->k_short_nbor.set_size(GX,BX);
this->k_short_nbor.run(&this->atom->x, &cutsq_pair, &_ntypes, this->k_short_nbor.run(&this->atom->x, &_cutsq_max, &_ntypes,
&this->nbor->dev_nbor, &this->nbor->dev_packed, &this->nbor->dev_nbor, &this->nbor->dev_packed,
&ainum, &nbor_pitch, &this->_threads_per_atom); &ainum, &nbor_pitch, &this->_threads_per_atom);

16
lib/gpu/lal_tersoff_mod.cu
View File

@ -220,17 +220,13 @@ _texture_2d( pos_tex,int4);
#endif #endif
__kernel void k_tersoff_mod_short_nbor(const __global numtyp4 *restrict x_, __kernel void k_tersoff_mod_short_nbor(const __global numtyp4 *restrict x_,
const __global numtyp *restrict cutsq_pair, const numtyp cutsq, const int ntypes,
const int ntypes, __global int * dev_nbor, __global int * dev_nbor,
const __global int * dev_packed, const __global int * dev_packed,
const int inum, const int nbor_pitch, const int inum, const int nbor_pitch,
const int t_per_atom) { const int t_per_atom) {
const int ii=GLOBAL_ID_X; const int ii=GLOBAL_ID_X;
#ifdef ONETYPE
const numtyp cutsq=cutsq_pair[ONETYPE];
#endif
if (ii<inum) { if (ii<inum) {
const int i=dev_packed[ii]; const int i=dev_packed[ii];
int nbor=ii+nbor_pitch; int nbor=ii+nbor_pitch;
@ -239,9 +235,6 @@ __kernel void k_tersoff_mod_short_nbor(const __global numtyp4 *restrict x_,
const int nbor_end=nbor+fast_mul(numj,nbor_pitch); const int nbor_end=nbor+fast_mul(numj,nbor_pitch);
numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i]; numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
#ifndef ONETYPE
const int itype=ix.w*ntypes;
#endif
int newj=0; int newj=0;
__global int *out_list=dev_nbor+2*nbor_pitch+ii*t_per_atom; __global int *out_list=dev_nbor+2*nbor_pitch+ii*t_per_atom;
@ -252,11 +245,6 @@ __kernel void k_tersoff_mod_short_nbor(const __global numtyp4 *restrict x_,
int j = sj & NEIGHMASK; int j = sj & NEIGHMASK;
numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j]; numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
#ifndef ONETYPE
const int mtype=jx.w+itype;
const numtyp cutsq=cutsq_pair[mtype];
#endif
// Compute r12 // Compute r12
numtyp delx = ix.x-jx.x; numtyp delx = ix.x-jx.x;
numtyp dely = ix.y-jx.y; numtyp dely = ix.y-jx.y;

2
lib/gpu/lal_tersoff_mod.h
View File

@ -76,7 +76,7 @@ class TersoffMod : public BaseThree<numtyp, acctyp> {
/// ts5.x = c5, ts5.y = h /// ts5.x = c5, ts5.y = h
UCL_D_Vec<numtyp4> ts5; UCL_D_Vec<numtyp4> ts5;
UCL_D_Vec<numtyp> cutsq_pair; numtyp _cutsq_max;
UCL_D_Vec<int> elem2param; UCL_D_Vec<int> elem2param;
UCL_D_Vec<int> map; UCL_D_Vec<int> map;

12
lib/gpu/lal_tersoff_zbl.cpp
View File

@ -112,10 +112,7 @@ int TersoffZT::init(const int ntypes, const int nlocal, const int nall,
_nparams = nparams; _nparams = nparams;
_nelements = nelements; _nelements = nelements;
UCL_H_Vec<numtyp> host_write(ntypes*ntypes,*(this->ucl_device), _cutsq_max=0.0;
UCL_READ_WRITE);
host_write.zero();
cutsq_pair.alloc(ntypes*ntypes,*(this->ucl_device),UCL_READ_ONLY);
for (int ii=1; ii<ntypes; ii++) { for (int ii=1; ii<ntypes; ii++) {
const int i=host_map[ii]; const int i=host_map[ii];
for (int jj=1; jj<ntypes; jj++) { for (int jj=1; jj<ntypes; jj++) {
@ -124,12 +121,10 @@ int TersoffZT::init(const int ntypes, const int nlocal, const int nall,
const int k=host_map[kk]; const int k=host_map[kk];
if (i<0 || j<0 || k<0) continue; if (i<0 || j<0 || k<0) continue;
const int ijkparam = host_elem2param[i][j][k]; const int ijkparam = host_elem2param[i][j][k];
if (host_cutsq[ijkparam]>host_write[ii*ntypes+jj]) if (host_cutsq[ijkparam]>_cutsq_max) _cutsq_max=host_cutsq[ijkparam];
host_write[ii*ntypes+jj]=host_cutsq[ijkparam];
} }
} }
} }
ucl_copy(cutsq_pair,host_write,ntypes*ntypes);
UCL_H_Vec<numtyp4> dview(nparams,*(this->ucl_device), UCL_H_Vec<numtyp4> dview(nparams,*(this->ucl_device),
UCL_WRITE_ONLY); UCL_WRITE_ONLY);
@ -253,7 +248,6 @@ void TersoffZT::clear() {
ts4.clear(); ts4.clear();
ts5.clear(); ts5.clear();
ts6.clear(); ts6.clear();
cutsq_pair.clear();
map.clear(); map.clear();
elem2param.clear(); elem2param.clear();
_zetaij.clear(); _zetaij.clear();
@ -299,7 +293,7 @@ int TersoffZT::loop(const int eflag, const int vflag, const int evatom,
int BX=this->block_pair(); int BX=this->block_pair();
int GX=static_cast<int>(ceil(static_cast<double>(ainum)/BX)); int GX=static_cast<int>(ceil(static_cast<double>(ainum)/BX));
this->k_short_nbor.set_size(GX,BX); this->k_short_nbor.set_size(GX,BX);
this->k_short_nbor.run(&this->atom->x, &cutsq_pair, &_ntypes, this->k_short_nbor.run(&this->atom->x, &_cutsq_max, &_ntypes,
&this->nbor->dev_nbor, &this->nbor->dev_packed, &this->nbor->dev_nbor, &this->nbor->dev_packed,
&ainum, &nbor_pitch, &this->_threads_per_atom); &ainum, &nbor_pitch, &this->_threads_per_atom);

16
lib/gpu/lal_tersoff_zbl.cu
View File

@ -238,17 +238,13 @@ _texture( ts6_tex,int4);
#endif #endif
__kernel void k_tersoff_zbl_short_nbor(const __global numtyp4 *restrict x_, __kernel void k_tersoff_zbl_short_nbor(const __global numtyp4 *restrict x_,
const __global numtyp *restrict cutsq_pair, const numtyp cutsq, const int ntypes,
const int ntypes, __global int * dev_nbor, __global int * dev_nbor,
const __global int * dev_packed, const __global int * dev_packed,
const int inum, const int nbor_pitch, const int inum, const int nbor_pitch,
const int t_per_atom) { const int t_per_atom) {
const int ii=GLOBAL_ID_X; const int ii=GLOBAL_ID_X;
#ifdef ONETYPE
const numtyp cutsq=cutsq_pair[ONETYPE];
#endif
if (ii<inum) { if (ii<inum) {
const int i=dev_packed[ii]; const int i=dev_packed[ii];
int nbor=ii+nbor_pitch; int nbor=ii+nbor_pitch;
@ -257,9 +253,6 @@ __kernel void k_tersoff_zbl_short_nbor(const __global numtyp4 *restrict x_,
const int nbor_end=nbor+fast_mul(numj,nbor_pitch); const int nbor_end=nbor+fast_mul(numj,nbor_pitch);
numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i]; numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
#ifndef ONETYPE
const int itype=ix.w*ntypes;
#endif
int newj=0; int newj=0;
__global int *out_list=dev_nbor+2*nbor_pitch+ii*t_per_atom; __global int *out_list=dev_nbor+2*nbor_pitch+ii*t_per_atom;
@ -270,11 +263,6 @@ __kernel void k_tersoff_zbl_short_nbor(const __global numtyp4 *restrict x_,
int j = sj & NEIGHMASK; int j = sj & NEIGHMASK;
numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j]; numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
#ifndef ONETYPE
const int mtype=jx.w+itype;
const numtyp cutsq=cutsq_pair[mtype];
#endif
// Compute r12 // Compute r12
numtyp delx = ix.x-jx.x; numtyp delx = ix.x-jx.x;
numtyp dely = ix.y-jx.y; numtyp dely = ix.y-jx.y;

2
lib/gpu/lal_tersoff_zbl.h
View File

@ -80,7 +80,7 @@ class TersoffZBL : public BaseThree<numtyp, acctyp> {
/// ts6.x = Z_i, ts6.y = Z_j, ts6.z = ZBLcut, ts6.w = ZBLexpscale /// ts6.x = Z_i, ts6.y = Z_j, ts6.z = ZBLcut, ts6.w = ZBLexpscale
UCL_D_Vec<numtyp4> ts6; UCL_D_Vec<numtyp4> ts6;
UCL_D_Vec<numtyp> cutsq_pair; numtyp _cutsq_max;
UCL_D_Vec<int> elem2param; UCL_D_Vec<int> elem2param;
UCL_D_Vec<int> map; UCL_D_Vec<int> map;