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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_mod.cpp
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@ -105,10 +105,7 @@ int TersoffMT::init(const int ntypes, const int nlocal, const int nall, const in
_nparams = nparams;
_nelements = nelements;
UCL_H_Vec<numtyp> host_write(ntypes*ntypes,*(this->ucl_device),
UCL_READ_WRITE);
host_write.zero();
cutsq_pair.alloc(ntypes*ntypes,*(this->ucl_device),UCL_READ_ONLY);
_cutsq_max=0.0;
for (int ii=1; ii<ntypes; ii++) {
const int i=host_map[ii];
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];
if (i<0 || j<0 || k<0) continue;
const int ijkparam = host_elem2param[i][j][k];
if (host_cutsq[ijkparam]>host_write[ii*ntypes+jj])
host_write[ii*ntypes+jj]=host_cutsq[ijkparam];
if (host_cutsq[ijkparam]>_cutsq_max) _cutsq_max=host_cutsq[ijkparam];
}
}
}
ucl_copy(cutsq_pair,host_write,ntypes*ntypes);
UCL_H_Vec<numtyp4> dview(nparams,*(this->ucl_device),
UCL_WRITE_ONLY);
@ -229,7 +224,6 @@ void TersoffMT::clear() {
ts3.clear();
ts4.clear();
ts5.clear();
cutsq_pair.clear();
map.clear();
elem2param.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 GX=static_cast<int>(ceil(static_cast<double>(ainum)/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,
&ainum, &nbor_pitch, &this->_threads_per_atom);