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Added bare-bones yarray algorithm, 2x speedup

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This commit is contained in:
Aidan Thompson
2019-04-21 22:10:03 -06:00
parent 898860328b
commit a243be2dc9
3 changed files with 174 additions and 37 deletions
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84
src/SNAP/pair_snap.cpp
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@ -158,9 +158,12 @@ PairSNAP::~PairSNAP()
void PairSNAP::compute(int eflag, int vflag)
{
if (use_optimized)
compute_optimized(eflag, vflag);
else
// if (use_optimized)
// compute_optimized(eflag, vflag);
// else
// hard-code compute_regular()
compute_regular(eflag, vflag);
}
@ -248,51 +251,58 @@ void PairSNAP::compute_regular(int eflag, int vflag)
double* coeffi = coeffelem[ielem];
// omit beta0 from beta vector
double* beta = coeffi+1;
snaptr->compute_yi(beta);
for (int jj = 0; jj < ninside; jj++) {
int j = snaptr->inside[jj];
snaptr->compute_duidrj(snaptr->rij[jj],
snaptr->wj[jj],snaptr->rcutij[jj]);
snaptr->compute_dbidrj();
snaptr->copy_dbi2dbvec();
// snaptr->compute_dbidrj();
// snaptr->copy_dbi2dbvec();
fij[0] = 0.0;
fij[1] = 0.0;
fij[2] = 0.0;
// fij[0] = 0.0;
// fij[1] = 0.0;
// fij[2] = 0.0;
// linear contributions
// // linear contributions
for (int k = 1; k <= ncoeff; k++) {
double bgb = coeffi[k];
fij[0] += bgb*snaptr->dbvec[k-1][0];
fij[1] += bgb*snaptr->dbvec[k-1][1];
fij[2] += bgb*snaptr->dbvec[k-1][2];
}
// for (int k = 1; k <= ncoeff; k++) {
// double bgb = coeffi[k];
// fij[0] += bgb*snaptr->dbvec[k-1][0];
// fij[1] += bgb*snaptr->dbvec[k-1][1];
// fij[2] += bgb*snaptr->dbvec[k-1][2];
// }
// quadratic contributions
// // quadratic contributions
if (quadraticflag) {
int k = ncoeff+1;
for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
double bveci = snaptr->bvec[icoeff];
double fack = coeffi[k]*bveci;
double* dbveci = snaptr->dbvec[icoeff];
fij[0] += fack*dbveci[0];
fij[1] += fack*dbveci[1];
fij[2] += fack*dbveci[2];
k++;
for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) {
double facki = coeffi[k]*bveci;
double fackj = coeffi[k]*snaptr->bvec[jcoeff];
double* dbvecj = snaptr->dbvec[jcoeff];
// if (quadraticflag) {
// int k = ncoeff+1;
// for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
// double bveci = snaptr->bvec[icoeff];
// double fack = coeffi[k]*bveci;
// double* dbveci = snaptr->dbvec[icoeff];
// fij[0] += fack*dbveci[0];
// fij[1] += fack*dbveci[1];
// fij[2] += fack*dbveci[2];
// k++;
// for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) {
// double facki = coeffi[k]*bveci;
// double fackj = coeffi[k]*snaptr->bvec[jcoeff];
// double* dbvecj = snaptr->dbvec[jcoeff];
fij[0] += facki*dbvecj[0]+fackj*dbveci[0];
fij[1] += facki*dbvecj[1]+fackj*dbveci[1];
fij[2] += facki*dbvecj[2]+fackj*dbveci[2];
k++;
}
}
}
// fij[0] += facki*dbvecj[0]+fackj*dbveci[0];
// fij[1] += facki*dbvecj[1]+fackj*dbveci[1];
// fij[2] += facki*dbvecj[2]+fackj*dbveci[2];
// k++;
// }
// }
// }
snaptr->compute_deidrj(fij);
f[i][0] += fij[0];
f[i][1] += fij[1];