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Add OMP parallelization for cusp correction #1643

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merged 10 commits into from Jun 19, 2019
Merged

Add OMP parallelization for cusp correction #1643

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3bee016
Add timers for cusp correction.
markdewing Jun 17, 2019
2e33a55
Add OMP parallelization for cusp correction
markdewing Jun 17, 2019
3494e0b
Remove some unused variables.
markdewing Jun 17, 2019
1252b3f
Merge branch 'develop' into cusp_omp2
PDoakORNL Jun 18, 2019
9360d3e
Add comment about shared object update.
markdewing Jun 18, 2019
dc954b8
Merge parallel scope with for loop scope
markdewing Jun 18, 2019
a0960fb
Add const to several parameters
markdewing Jun 18, 2019
eac438a
Merge branch 'cusp_omp2' of https://github.com/markdewing/qmcpack int…
markdewing Jun 18, 2019
b94acab
Merge branch 'develop' into cusp_omp2
PDoakORNL Jun 19, 2019
09910d4
Merge branch 'develop' into cusp_omp2
PDoakORNL Jun 19, 2019
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74 changes: 58 additions & 16 deletions src/QMCWaveFunctions/lcao/CuspCorrectionConstruction.cpp
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Expand Up @@ -27,6 +27,11 @@ void applyCuspCorrection(const Matrix<CuspCorrectionParameters>& info,
{
typedef QMCTraits::RealType RealType;

NewTimer* cuspApplyTimer =
TimerManager.createTimer("CuspCorrectionConstruction::applyCuspCorrection", timer_level_medium);

ScopedTimer cuspApplyTimerWrapper(cuspApplyTimer);

LCAOrbitalSet phi = LCAOrbitalSet(lcwc.myBasisSet);
phi.setOrbitalSetSize(lcwc.OrbitalSetSize);
phi.BasisSetSize = lcwc.BasisSetSize;
Expand Down Expand Up @@ -110,7 +115,7 @@ void applyCuspCorrection(const Matrix<CuspCorrectionParameters>& info,
removeSTypeOrbitals(corrCenter, lcwc);
}

void saveCusp(int orbital_set_size, int num_centers, Matrix<CuspCorrectionParameters>& info, std::string id)
void saveCusp(int orbital_set_size, int num_centers, Matrix<CuspCorrectionParameters>& info, const std::string& id)
{
xmlDocPtr doc = xmlNewDoc((const xmlChar*)"1.0");
xmlNodePtr cuspRoot = xmlNewNode(NULL, BAD_CAST "qmcsystem");
Expand Down Expand Up @@ -180,14 +185,21 @@ void saveCusp(int orbital_set_size, int num_centers, Matrix<CuspCorrectionParame
void generateCuspInfo(int orbital_set_size,
int num_centers,
Matrix<CuspCorrectionParameters>& info,
ParticleSet& targetPtcl,
ParticleSet& sourcePtcl,
LCAOrbitalSetWithCorrection& lcwc,
std::string id,
const ParticleSet& targetPtcl,
const ParticleSet& sourcePtcl,
const LCAOrbitalSetWithCorrection& lcwc,
const std::string& id,
Communicate& Comm)
{
typedef QMCTraits::RealType RealType;

NewTimer* cuspCreateTimer =
TimerManager.createTimer("CuspCorrectionConstruction::createCuspParameters", timer_level_medium);
NewTimer* splitPhiEtaTimer = TimerManager.createTimer("CuspCorrectionConstruction::splitPhiEta", timer_level_fine);
NewTimer* computeTimer = TimerManager.createTimer("CuspCorrectionConstruction::computeCorrection", timer_level_fine);

ScopedTimer createCuspTimerWrapper(cuspCreateTimer);

LCAOrbitalSet phi = LCAOrbitalSet(lcwc.myBasisSet);
phi.setOrbitalSetSize(lcwc.OrbitalSetSize);
phi.BasisSetSize = lcwc.BasisSetSize;
Expand All @@ -211,17 +223,42 @@ void generateCuspInfo(int orbital_set_size,
int start_mo = offset[Comm.rank()];
int end_mo = offset[Comm.rank() + 1];
app_log() << " Number of molecular orbitals to compute correction on this rank: " << end_mo - start_mo << std::endl;
for (int mo_idx = start_mo; mo_idx < end_mo; mo_idx++)

// Specify dynamic scheduling explicitly for load balancing. Each iteration should take enough
// time that scheduling overhead is not an issue.
#pragma omp parallel for schedule(dynamic) collapse(2)
for (int center_idx = 0; center_idx < num_centers; center_idx++)
{
app_log() << " Working on MO: " << mo_idx << std::endl;
for (int center_idx = 0; center_idx < num_centers; center_idx++)
for (int mo_idx = start_mo; mo_idx < end_mo; mo_idx++)
{
*(eta.C) = *(lcwc.C);
*(phi.C) = *(lcwc.C);
splitPhiEta(center_idx, corrCenter, phi, eta);
ParticleSet localTargetPtcl(targetPtcl);
ParticleSet localSourcePtcl(sourcePtcl);

LCAOrbitalSet local_phi(phi);
local_phi.myBasisSet = phi.myBasisSet->makeClone();
local_phi.IsCloned = true;
local_phi.C = nullptr;
local_phi.setIdentity(false);

LCAOrbitalSet local_eta(eta);
local_eta.myBasisSet = eta.myBasisSet->makeClone();
local_eta.IsCloned = true;
local_eta.C = nullptr;
local_eta.setIdentity(false);

#pragma omp critical
app_log() << " Working on MO: " << mo_idx << " Center: " << center_idx << std::endl;

splitPhiEtaTimer->start();

*(local_eta.C) = *(lcwc.C);
*(local_phi.C) = *(lcwc.C);
splitPhiEta(center_idx, corrCenter, local_phi, local_eta);

splitPhiEtaTimer->stop();

bool corrO = false;
auto& cref(*(phi.C));
auto& cref(*(local_phi.C));
for (int ip = 0; ip < cref.cols(); ip++)
{
if (std::abs(cref(mo_idx, ip)) > 0)
Expand All @@ -233,15 +270,15 @@ void generateCuspInfo(int orbital_set_size,

if (corrO)
{
OneMolecularOrbital etaMO(&targetPtcl, &sourcePtcl, &eta);
OneMolecularOrbital etaMO(&localTargetPtcl, &localSourcePtcl, &local_eta);
etaMO.changeOrbital(center_idx, mo_idx);

OneMolecularOrbital phiMO(&targetPtcl, &sourcePtcl, &phi);
OneMolecularOrbital phiMO(&localTargetPtcl, &localSourcePtcl, &local_phi);
phiMO.changeOrbital(center_idx, mo_idx);

SpeciesSet& tspecies(sourcePtcl.getSpeciesSet());
SpeciesSet& tspecies(localSourcePtcl.getSpeciesSet());
int iz = tspecies.addAttribute("charge");
RealType Z = tspecies(iz, sourcePtcl.GroupID[center_idx]);
RealType Z = tspecies(iz, localSourcePtcl.GroupID[center_idx]);

RealType Rc_max = 0.2;
RealType rc = 0.1;
Expand All @@ -258,7 +295,12 @@ void generateCuspInfo(int orbital_set_size,
RealType eta0 = etaMO.phi(0.0);
ValueVector_t ELorig(npts);
CuspCorrection cusp(info(center_idx, mo_idx));
computeTimer->start();
minimizeForRc(cusp, phiMO, Z, rc, Rc_max, eta0, pos, ELcurr, ELideal);
computeTimer->stop();
// Update shared object. Each iteration accesses a different element and
// this is an array (no bookkeeping data to update), so no synchronization
// is necessary.
info(center_idx, mo_idx) = cusp.cparam;
}
}
Expand Down
10 changes: 5 additions & 5 deletions src/QMCWaveFunctions/lcao/CuspCorrectionConstruction.h
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Expand Up @@ -30,15 +30,15 @@ void applyCuspCorrection(const Matrix<CuspCorrectionParameters>& info,
LCAOrbitalSetWithCorrection& lcwc,
const std::string& id);

void saveCusp(int orbital_set_size, int num_centers, Matrix<CuspCorrectionParameters>& info, std::string id);
void saveCusp(int orbital_set_size, int num_centers, Matrix<CuspCorrectionParameters>& info, const std::string &id);

void generateCuspInfo(int orbital_set_size,
int num_centers,
Matrix<CuspCorrectionParameters>& info,
ParticleSet& targetPtcl,
ParticleSet& sourcePtcl,
LCAOrbitalSetWithCorrection& lcwc,
std::string id,
const ParticleSet& targetPtcl,
const ParticleSet& sourcePtcl,
const LCAOrbitalSetWithCorrection& lcwc,
const std::string& id,
Communicate& Comm);
} // namespace qmcplusplus

Expand Down