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Working on umutual2b, tdipdip are correct, but incorrect results for field and fieldp

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This commit is contained in:
Trung Nguyen
2021-09-12 00:51:48 -05:00
parent 94d6f7219c
commit edd76733a1
4 changed files with 59 additions and 12 deletions
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35
lib/gpu/lal_amoeba.cu
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@ -465,6 +465,10 @@ __kernel void k_amoeba_umutual2b(const __global numtyp4 *restrict x_,
numtyp pdi = damping[itype].x;
numtyp ddi = damping[itype].z;
numtyp aesq2 = (numtyp)2.0 * aewald*aewald;
numtyp aesq2n = (numtyp)0.0;
if (aewald > (numtyp)0.0) aesq2n = (numtyp)1.0 / (MY_PIS*aewald);
for ( ; nbor<nbor_end; nbor+=n_stride) {
int jextra=nbor_mem[nbor];
@ -498,6 +502,32 @@ __kernel void k_amoeba_umutual2b(const __global numtyp4 *restrict x_,
numtyp ukzp = polar5[j].z; // uinp[j][2];
numtyp factor_uscale;
//const numtyp4 sp_pol = sp_polar[sbmask15(jextra)];
//factor_wscale = sp_pol.x; // sp_polar_wscale[sbmask15(jextra)];
if (igroup == jgroup) {
//factor_pscale = sp_pol.y; // sp_polar_piscale[sbmask15(jextra)];
//factor_dscale = polar_dscale;
factor_uscale = polar_uscale;
} else {
//factor_pscale = sp_pol.z; // sp_polar_pscale[sbmask15(jextra)];
factor_uscale = (numtyp)1.0;
}
// calculate the real space Ewald error function terms
numtyp ralpha = aewald * r;
numtyp exp2a = ucl_exp(-ralpha*ralpha);
numtyp t = ucl_recip((numtyp)1.0 + EWALD_P*ralpha);
numtyp _erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * exp2a;
//bn[0] = erfc(ralpha) / r;
bn[0] = _erfc * rinv;
numtyp aefac = aesq2n;
for (int m = 1; m <= 3; m++) {
numtyp bfac = (numtyp) (m+m-1);
aefac = aesq2 * aefac;
bn[m] = (bfac*bn[m-1]+aefac*exp2a) * r2inv;
}
// find terms needed later to compute mutual polarization
// if (poltyp != DIRECT)
@ -520,6 +550,7 @@ __kernel void k_amoeba_umutual2b(const __global numtyp4 *restrict x_,
numtyp scalek = factor_uscale;
bcn[0] = bn[1] - ((numtyp)1.0-scalek*scale3)*rr3;
bcn[1] = bn[2] - ((numtyp)1.0-scalek*scale5)*rr5;
numtyp tdipdip[6]; // the following tdipdip is incorrect!! needs work to store tdipdip
tdipdip[0] = -bcn[0] + bcn[1]*xr*xr;
tdipdip[1] = bcn[1]*xr*yr;
@ -527,7 +558,9 @@ __kernel void k_amoeba_umutual2b(const __global numtyp4 *restrict x_,
tdipdip[3] = -bcn[0] + bcn[1]*yr*yr;
tdipdip[4] = bcn[1]*yr*zr;
tdipdip[5] = -bcn[0] + bcn[1]*zr*zr;
//if (i==0 && j == 10)
// printf("i = %d: j = %d: tdipdip %f %f %f %f %f %f\n",
// i, j,tdipdip[0],tdipdip[1],tdipdip[2],tdipdip[3],tdipdip[4],tdipdip[5]);
fid[0] = tdipdip[0]*ukx + tdipdip[1]*uky + tdipdip[2]*ukz;
fid[1] = tdipdip[1]*ukx + tdipdip[3]*uky + tdipdip[4]*ukz;
fid[2] = tdipdip[2]*ukx + tdipdip[4]*uky + tdipdip[5]*ukz;

4
lib/gpu/lal_base_amoeba.cpp
View File

@ -614,8 +614,8 @@ int** BaseAmoebaT::compute_polar_real(const int ago, const int inum_full, const
// ------------------- Resize _tep array ------------------------
if (nall>_max_tep_size) {
_max_tep_size=static_cast<int>(static_cast<double>(nall)*1.10);
if (inum_full>_max_tep_size) {
_max_tep_size=static_cast<int>(static_cast<double>(inum_full)*1.10);
_tep.resize(_max_tep_size*4);
}
*tep_ptr=_tep.host.begin();