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);

5
lib/gpu/lal_hippo.cu
View File

@ -512,7 +512,8 @@ __kernel void k_hippo_dispersion(const __global numtyp4 *restrict x_,
numtyp tk,tk2;
numtyp damp3,damp5;
numtyp ddamp;
numtyp factor_disp = (numtyp)1.0; // factor_disp = special_disp[sbmask15(j)];
const numtyp4 sp_nonpol = sp_nonpolar[sbmask15(jextra)];
numtyp factor_disp = sp_nonpol.z; // factor_disp = special_disp[sbmask15(j)];
if (ai != ak) {
ai2 = ai * ai;
@ -547,7 +548,7 @@ __kernel void k_hippo_dispersion(const __global numtyp4 *restrict x_,
// apply damping and scaling factors for this interaction
numtyp scale = factor_disp * damp*damp;
scale = scale - (numtyp )1.0;
scale = scale - (numtyp)1.0;
numtyp e = -ci * ck * (expa+scale) / r6;
numtyp rterm = -ucl_powr(ralpha2,(numtyp)3.0) * expterm / r;
numtyp de = (numtyp)-6.0*e/r2 - ci*ck*rterm/r7 - (numtyp)2.0*ci*ck*factor_disp*damp*ddamp/r7;

4
src/GPU/pair_hippo_gpu.cpp
View File

@ -133,11 +133,11 @@ PairHippoGPU::PairHippoGPU(LAMMPS *lmp) : PairAmoeba(lmp), gpu_mode(GPU_FORCE)
gpu_hal_ready = false; // always false for HIPPO
gpu_repulsion_ready = false; // true for HIPPO when ready
gpu_dispersion_real_ready = false; // true for HIPPO when ready
gpu_dispersion_real_ready = true; // true for HIPPO when ready
gpu_multipole_real_ready = false;
gpu_udirect2b_ready = false;
gpu_umutual2b_ready = false;
gpu_polar_real_ready = true;
gpu_polar_real_ready = false;
GPU_EXTRA::gpu_ready(lmp->modify, lmp->error);
}