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Added a comment to the added check while looping over the neighbors of ghost atoms

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Trung Nguyen
2022-02-13 09:17:05 -06:00
parent 55a500cf8a
commit bae4e45978
1 changed files with 9 additions and 3 deletions
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12
lib/gpu/lal_sw.cu
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@ -666,8 +666,11 @@ __kernel void k_sw_three_end(const __global numtyp4 *restrict x_,
numtyp delr2z = kx.z - jx.z;
numtyp rsq2 = delr2x*delr2x + delr2y*delr2y + delr2z*delr2z;
if (!(rsq2>(numtyp)0 && rsq2<sw_cut_ik*sw_cut_ik)) continue;
// still need this check because j and k can be ghost atoms
// and short neighbor lists are built for local atoms only
const numtyp cutsq_jk=sw_cut_ik*sw_cut_ik;
if (!(rsq2>(numtyp)0 && rsq2<cutsq_jk)) continue;
#ifndef ONETYPE
const numtyp sw_sigma_gamma_ik=cut_sig_gamma[mtypek].y;
const int mtypejik=jtype*ntypes*ntypes+itype+ktype;
@ -785,7 +788,10 @@ __kernel void k_sw_three_end_vatom(const __global numtyp4 *restrict x_,
numtyp delr2z = kx.z - jx.z;
numtyp rsq2 = delr2x*delr2x + delr2y*delr2y + delr2z*delr2z;
if (!(rsq2>(numtyp)0 && rsq2<sw_cut_ik*sw_cut_ik)) continue;
// still need this check because j and k can be ghost atoms
// and short neighbor lists are built for local atoms only
const numtyp cutsq_jk=sw_cut_ik*sw_cut_ik;
if (!(rsq2>(numtyp)0 && rsq2<cutsq_jk)) continue;
#ifndef ONETYPE
const numtyp sw_sigma_gamma_ik=cut_sig_gamma[mtypek].y;