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

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Trung Nguyen
2021-09-24 00:21:25 -05:00
parent 830b5fa2dd
commit ad8164dfc0
3 changed files with 12 additions and 10 deletions
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7
lib/gpu/lal_hippo.cu
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@ -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;
@ -562,7 +563,7 @@ __kernel void k_hippo_dispersion(const __global numtyp4 *restrict x_,
f.x += dedx;
f.y += dedy;
f.z += dedz;
// increment the internal virial tensor components
numtyp vxx = xr * dedx;