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Added timing breakdown for fphi_uind

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This commit is contained in:
Trung Nguyen
2022-09-14 15:28:44 -05:00
parent 9c4d3db558
commit cd3a00c2c4
5 changed files with 14 additions and 29 deletions
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27
lib/gpu/lal_hippo.cpp
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@ -592,33 +592,6 @@ int HippoT::umutual2b(const int eflag, const int vflag) {
return GX;
}
// ---------------------------------------------------------------------------
// Interpolate the potential from the PME grid
// ---------------------------------------------------------------------------
template <class numtyp, class acctyp>
int HippoT::fphi_uind() {
int ainum=this->ans->inum();
if (ainum == 0)
return 0;
int _nall=this->atom->nall();
int nbor_pitch=this->nbor->nbor_pitch();
// Compute the block size and grid size to keep all cores busy
const int BX=this->block_size();
int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
(BX/this->_threads_per_atom)));
/*
this->time_pair.start();
this->k_fphi_uind.set_size(GX,BX);
this->k_fphi_uind.run();
this->time_pair.stop();
*/
return GX;
}
// ---------------------------------------------------------------------------
// Reneighbor on GPU if necessary, and then compute polar real-space
// ---------------------------------------------------------------------------

1
lib/gpu/lal_hippo.h
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@ -157,7 +157,6 @@ class Hippo : public BaseAmoeba<numtyp, acctyp> {
int multipole_real(const int eflag, const int vflag);
int udirect2b(const int eflag, const int vflag);
int umutual2b(const int eflag, const int vflag);
int fphi_uind();
int polar_real(const int eflag, const int vflag);
};

7
src/AMOEBA/pair_amoeba.cpp
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@ -348,6 +348,7 @@ void PairAmoeba::compute(int eflag, int vflag)
time_mutual_rspace = time_mutual_kspace = 0.0;
time_polar_rspace = time_polar_kspace = 0.0;
time_fphi_uind = 0.0;
if (ic_kspace) {
ic_kspace->time_fft = 0.0;
}
@ -546,6 +547,9 @@ void PairAmoeba::finish()
MPI_Allreduce(&time_polar_kspace,&ave,1,MPI_DOUBLE,MPI_SUM,world);
time_polar_kspace = ave/comm->nprocs;
MPI_Allreduce(&time_fphi_uind,&ave,1,MPI_DOUBLE,MPI_SUM,world);
time_fphi_uind = ave/comm->nprocs;
double time_mutual_fft = ic_kspace->time_fft;
MPI_Allreduce(&time_mutual_fft,&ave,1,MPI_DOUBLE,MPI_SUM,world);
time_mutual_fft = ave/comm->nprocs;
@ -578,7 +582,8 @@ void PairAmoeba::finish()
utils::logmesg(lmp," Mpole time: {:.6g} {:.3g}%\n", time_mpole_kspace, time_mpole_kspace/time_total);
utils::logmesg(lmp," Direct time: {:.6g} {:.3g}%\n", time_direct_kspace, time_direct_kspace/time_total);
utils::logmesg(lmp," Mutual time: {:.6g} {:.3g}%\n", time_mutual_kspace, time_mutual_kspace/time_total);
utils::logmesg(lmp," - FFT time: {:.6g} {:.3g}%\n", time_mutual_fft, time_mutual_fft/time_total);
utils::logmesg(lmp," - FFT : {:.6g} {:.3g}%\n", time_mutual_fft, time_mutual_fft/time_total);
utils::logmesg(lmp," - Interp : {:.6g} {:.3g}%\n", time_fphi_uind, time_fphi_uind/time_total);
utils::logmesg(lmp," Polar time: {:.6g} {:.3g}%\n", time_polar_kspace, time_polar_kspace/time_total);
}

1
src/AMOEBA/pair_amoeba.h
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@ -92,6 +92,7 @@ class PairAmoeba : public Pair {
double time_direct_rspace,time_direct_kspace;
double time_mutual_rspace,time_mutual_kspace;
double time_polar_rspace,time_polar_kspace;
double time_fphi_uind;
// energy/virial components

7
src/GPU/pair_amoeba_gpu.cpp
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@ -1058,9 +1058,16 @@ void PairAmoebaGPU::umutual1(double **field, double **fieldp)
double ****gridpost = (double ****) ic_kspace->post_convolution();
// get potential
double time0, time1;
MPI_Barrier(world);
time0 = MPI_Wtime();
fphi_uind(gridpost,fdip_phi1,fdip_phi2,fdip_sum_phi);
time1 = MPI_Wtime();
time_fphi_uind += (time1 - time0);
// store fractional reciprocal potentials for OPT method
if (poltyp == OPT) {