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Short neighbor list for multipole real-space should be built with off2_mpole

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This commit is contained in:
Trung Nguyen
2021-09-17 01:32:00 -05:00
parent 003bebd31e
commit d926705950
3 changed files with 10 additions and 11 deletions
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17
lib/gpu/lal_amoeba.cpp
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@ -143,15 +143,14 @@ int AmoebaT::multipole_real(const int eflag, const int vflag) {
(BX/this->_threads_per_atom)));
this->time_pair.start();
// Build the short neighbor list if not done yet
if (!this->short_nbor_avail) {
this->k_short_nbor.set_size(GX,BX);
this->k_short_nbor.run(&this->atom->x, &this->nbor->dev_nbor,
&this->_nbor_data->begin(),
&this->dev_short_nbor, &this->_off2_polar, &ainum,
&nbor_pitch, &this->_threads_per_atom);
this->short_nbor_avail = true;
}
// Build the short neighbor list for the cutoff off2_mpole,
// at this point mpole is the first kernel in a time step
this->k_short_nbor.set_size(GX,BX);
this->k_short_nbor.run(&this->atom->x, &this->nbor->dev_nbor,
&this->_nbor_data->begin(),
&this->dev_short_nbor, &this->_off2_mpole, &ainum,
&nbor_pitch, &this->_threads_per_atom);
this->k_multipole.set_size(GX,BX);
this->k_multipole.run(&this->atom->x, &this->atom->extra, &damping, &sp_polar,

2
lib/gpu/lal_amoeba.cu
View File

@ -826,7 +826,7 @@ __kernel void k_amoeba_umutual2b(const __global numtyp4 *restrict x_,
numtyp zr = jx.z - ix.z;
numtyp r2 = xr*xr + yr*yr + zr*zr;
if (r2>off2) continue;
//if (r2>off2) continue;
numtyp r = ucl_sqrt(r2);
numtyp rinv = ucl_recip(r);