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Kept working on the multipole real-space term of hippo

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This commit is contained in:
Trung Nguyen
2021-09-25 13:17:06 -05:00
parent 78ef0d631f
commit f8bc091cb8
4 changed files with 31 additions and 26 deletions
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7
lib/gpu/lal_base_amoeba.cpp
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@ -793,8 +793,8 @@ void BaseAmoebaT::cast_extra_data(int* amtype, int* amgroup, double** rpole,
pextra[idx+3] = (numtyp)amgroup[i];
}
n += nstride*_nall;
if (uind) {
n += nstride*_nall;
for (int i = 0; i < _nall; i++) {
int idx = n+i*nstride;
pextra[idx] = uind[i][0];
@ -803,8 +803,8 @@ void BaseAmoebaT::cast_extra_data(int* amtype, int* amgroup, double** rpole,
}
}
n += nstride*_nall;
if (uinp) {
n += nstride*_nall;
for (int i = 0; i < _nall; i++) {
int idx = n+i*nstride;
pextra[idx] = uinp[i][0];
@ -813,8 +813,9 @@ void BaseAmoebaT::cast_extra_data(int* amtype, int* amgroup, double** rpole,
}
}
n += nstride*_nall;
if (pval) {
n += nstride*_nall;
for (int i = 0; i < _nall; i++) {
int idx = n+i*nstride;
pextra[idx] = pval[i];

43
lib/gpu/lal_hippo.cu
View File

@ -1032,6 +1032,9 @@ __kernel void k_hippo_multipole(const __global numtyp4 *restrict x_,
numtyp alphak = coeff_amclass[jtype].w; // palpha[jclass];
numtyp valk = polar6[j].x;
if (i==0 && j < 10) printf("j = %d: corei = %f; corek = %f; alphai = %f; alphak = %f; vali = %f; valk = %f\n",
j, corei, corek, alphai, alphak, vali, valk);
// intermediates involving moments and separation distance
numtyp dir = dix*xr + diy*yr + diz*zr;
@ -1149,22 +1152,22 @@ __kernel void k_hippo_multipole(const __global numtyp4 *restrict x_,
numtyp dmpij[11];
damppole(r,11,alphai,alphak,dmpi,dmpj,dmpij);
numtyp scalek = factor_mpole;
numtyp rr1i = bn[0] - (1.0-scalek*dmpi[0])*rr1;
numtyp rr3i = bn[1] - (1.0-scalek*dmpi[2])*rr3;
numtyp rr5i = bn[2] - (1.0-scalek*dmpi[4])*rr5;
numtyp rr7i = bn[3] - (1.0-scalek*dmpi[6])*rr7;
numtyp rr1k = bn[0] - (1.0-scalek*dmpj[0])*rr1;
numtyp rr3k = bn[1] - (1.0-scalek*dmpj[2])*rr3;
numtyp rr5k = bn[2] - (1.0-scalek*dmpj[4])*rr5;
numtyp rr7k = bn[3] - (1.0-scalek*dmpj[6])*rr7;
numtyp rr1ik = bn[0] - (1.0-scalek*dmpij[0])*rr1;
numtyp rr3ik = bn[1] - (1.0-scalek*dmpij[2])*rr3;
numtyp rr5ik = bn[2] - (1.0-scalek*dmpij[4])*rr5;
numtyp rr7ik = bn[3] - (1.0-scalek*dmpij[6])*rr7;
numtyp rr9ik = bn[4] - (1.0-scalek*dmpij[8])*rr9;
numtyp rr11ik = bn[5] - (1.0-scalek*dmpij[10])*rr11;
rr1 = bn[0] - (1.0-scalek)*rr1;
rr3 = bn[1] - (1.0-scalek)*rr3;
numtyp rr1i = bn[0] - ((numtyp)1.0-scalek*dmpi[0])*rr1;
numtyp rr3i = bn[1] - ((numtyp)1.0-scalek*dmpi[2])*rr3;
numtyp rr5i = bn[2] - ((numtyp)1.0-scalek*dmpi[4])*rr5;
numtyp rr7i = bn[3] - ((numtyp)1.0-scalek*dmpi[6])*rr7;
numtyp rr1k = bn[0] - ((numtyp)1.0-scalek*dmpj[0])*rr1;
numtyp rr3k = bn[1] - ((numtyp)1.0-scalek*dmpj[2])*rr3;
numtyp rr5k = bn[2] - ((numtyp)1.0-scalek*dmpj[4])*rr5;
numtyp rr7k = bn[3] - ((numtyp)1.0-scalek*dmpj[6])*rr7;
numtyp rr1ik = bn[0] - ((numtyp)1.0-scalek*dmpij[0])*rr1;
numtyp rr3ik = bn[1] - ((numtyp)1.0-scalek*dmpij[2])*rr3;
numtyp rr5ik = bn[2] - ((numtyp)1.0-scalek*dmpij[4])*rr5;
numtyp rr7ik = bn[3] - ((numtyp)1.0-scalek*dmpij[6])*rr7;
numtyp rr9ik = bn[4] - ((numtyp)1.0-scalek*dmpij[8])*rr9;
numtyp rr11ik = bn[5] - ((numtyp)1.0-scalek*dmpij[10])*rr11;
rr1 = bn[0] - ((numtyp)1.0-scalek)*rr1;
rr3 = bn[1] - ((numtyp)1.0-scalek)*rr3;
numtyp e = term1*rr1 + term4ik*rr7ik + term5ik*rr9ik +
term1i*rr1i + term1k*rr1k + term1ik*rr1ik +
term2i*rr3i + term2k*rr3k + term2ik*rr3ik +
@ -1178,10 +1181,10 @@ __kernel void k_hippo_multipole(const __global numtyp4 *restrict x_,
term3i*rr7i + term3k*rr7k + term3ik*rr7ik;
term1 = -corek*rr3i - valk*rr3ik + dkr*rr5ik - qkr*rr7ik;
term2 = corei*rr3k + vali*rr3ik + dir*rr5ik + qir*rr7ik;
term3 = 2.0 * rr5ik;
term4 = -2.0 * (corek*rr5i+valk*rr5ik - dkr*rr7ik+qkr*rr9ik);
term5 = -2.0 * (corei*rr5k+vali*rr5ik + dir*rr7ik+qir*rr9ik);
term6 = 4.0 * rr7ik;
term3 = (numtyp)2.0 * rr5ik;
term4 = (numtyp)-2.0 * (corek*rr5i+valk*rr5ik - dkr*rr7ik+qkr*rr9ik);
term5 = (numtyp)-2.0 * (corei*rr5k+vali*rr5ik + dir*rr7ik+qir*rr9ik);
term6 = (numtyp)4.0 * rr7ik;
rr3 = rr3ik;
energy += e;

3
src/AMOEBA/amoeba_multipole.cpp
View File

@ -379,7 +379,8 @@ void PairAmoeba::multipole_real()
corek = pcore[jclass];
alphak = palpha[jclass];
valk = pval[j];
if (i==0 && j < 10) printf("j = %d: corei = %f; corek = %f; alphai = %f; alphak = %f; vali = %f; valk = %f\n",
j, corei, corek, alphai, alphak, vali, valk);
/*
printf("HIPPO MPOLE ij %d %d: pcore/alpha/val I %g %g %g: J %g %g %g\n",
atom->tag[i],atom->tag[j],corei,alphai,vali,corek,alphak,valk);

2
src/GPU/pair_hippo_gpu.cpp
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@ -292,7 +292,7 @@ void PairHippoGPU::multipole_real()
// set the energy unit conversion factor for multipolar real-space calculation
double felec = electric / am_dielectric;
printf("hippo gpu multipole\n");
firstneigh = hippo_gpu_compute_multipole_real(neighbor->ago, inum, nall, atom->x,
atom->type, amtype, amgroup, rpole, pval,
sublo, subhi, atom->tag,