ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Fixed bugs in the dispersion real-space term for hippo. NOTE: CPU version filter out neighbors with zero special_disp

Browse Source
This commit is contained in:
Trung Nguyen
2021-09-24 00:21:25 -05:00
parent 830b5fa2dd
commit ad8164dfc0
3 changed files with 12 additions and 10 deletions
Download Patch File Download Diff File Expand all files Collapse all files

11
lib/gpu/lal_hippo.cpp
View File

@ -210,10 +210,11 @@ int** HippoT::compute_dispersion_real(const int ago, const int inum_full,
this->_aewald = aewald;
const int red_blocks=dispersion_real(eflag,vflag);
// leave the answers (forces, energies and virial) on the device,
// only copy them back in the last kernel (polar_real)
//ans->copy_answers(eflag_in,vflag_in,eatom,vatom,red_blocks);
//device->add_ans_object(ans);
// only copy them back if this is the last kernel
// otherwise, commenting out these two lines to leave the answers
// (forces, energies and virial) on the device until the last kernel
this->ans->copy_answers(eflag_in,vflag_in,eatom,vatom,red_blocks);
this->device->add_ans_object(this->ans);
this->hd_balancer.stop_timer();
@ -238,7 +239,7 @@ int HippoT::dispersion_real(const int eflag, const int vflag) {
(BX/this->_threads_per_atom)));
this->time_pair.start();
// Build the short neighbor list for the cutoff off2_mpole,
// Build the short neighbor list for the cutoff off2_disp,
// at this point mpole is the first kernel in a time step
this->k_short_nbor.set_size(GX,BX);