Merge pull request #397 from giltirn/feature/dirichlet-gparity-stage

Gparity HMC import round 2

Grid/GridQCDcore.h

@@ -36,6 +36,7 @@ Author: paboyle <paboyle@ph.ed.ac.uk>
 #include <Grid/GridCore.h>
 #include <Grid/qcd/QCD.h>
 #include <Grid/qcd/spin/Spin.h>
+#include <Grid/qcd/gparity/Gparity.h>
 #include <Grid/qcd/utils/Utils.h>
 #include <Grid/qcd/representations/Representations.h>
 NAMESPACE_CHECK(GridQCDCore);

Grid/GridStd.h

@@ -16,6 +16,7 @@
 #include <functional>
 #include <stdio.h>
 #include <stdlib.h>
+#include <strings.h>
 #include <stdio.h>
 #include <signal.h>
 #include <ctime>

Grid/algorithms/Algorithms.h

@@ -54,6 +54,7 @@ NAMESPACE_CHECK(BiCGSTAB);
 #include <Grid/algorithms/iterative/SchurRedBlack.h>
 #include <Grid/algorithms/iterative/ConjugateGradientMultiShift.h>
 #include <Grid/algorithms/iterative/ConjugateGradientMixedPrec.h>
+#include <Grid/algorithms/iterative/ConjugateGradientMultiShiftMixedPrec.h>
 #include <Grid/algorithms/iterative/BiCGSTABMixedPrec.h>
 #include <Grid/algorithms/iterative/BlockConjugateGradient.h>
 #include <Grid/algorithms/iterative/ConjugateGradientReliableUpdate.h>

Grid/algorithms/iterative/ConjugateGradientMixedPrec.h

@@ -49,6 +49,7 @@ NAMESPACE_BEGIN(Grid);
     Integer TotalInnerIterations; //Number of inner CG iterations
     Integer TotalOuterIterations; //Number of restarts
     Integer TotalFinalStepIterations; //Number of CG iterations in final patch-up step
+    RealD TrueResidual;
 
     //Option to speed up *inner single precision* solves using a LinearFunction that produces a guess
     LinearFunction<FieldF> *guesser;
@@ -68,6 +69,7 @@ NAMESPACE_BEGIN(Grid);
     }
   
   void operator() (const FieldD &src_d_in, FieldD &sol_d){
+    std::cout << GridLogMessage << "MixedPrecisionConjugateGradient: Starting mixed precision CG with outer tolerance " << Tolerance << " and inner tolerance " << InnerTolerance << std::endl;
     TotalInnerIterations = 0;
 	
     GridStopWatch TotalTimer;
@@ -97,6 +99,7 @@ NAMESPACE_BEGIN(Grid);
     FieldF sol_f(SinglePrecGrid);
     sol_f.Checkerboard() = cb;
     
+    std::cout<<GridLogMessage<<"MixedPrecisionConjugateGradient: Starting initial inner CG with tolerance " << inner_tol << std::endl;
     ConjugateGradient<FieldF> CG_f(inner_tol, MaxInnerIterations);
     CG_f.ErrorOnNoConverge = false;
 
@@ -130,6 +133,7 @@ NAMESPACE_BEGIN(Grid);
 	(*guesser)(src_f, sol_f);
 
       //Inner CG
+      std::cout<<GridLogMessage<<"MixedPrecisionConjugateGradient: Outer iteration " << outer_iter << " starting inner CG with tolerance " << inner_tol << std::endl;
       CG_f.Tolerance = inner_tol;
       InnerCGtimer.Start();
       CG_f(Linop_f, src_f, sol_f);
@@ -150,6 +154,7 @@ NAMESPACE_BEGIN(Grid);
     ConjugateGradient<FieldD> CG_d(Tolerance, MaxInnerIterations);
     CG_d(Linop_d, src_d_in, sol_d);
     TotalFinalStepIterations = CG_d.IterationsToComplete;
+    TrueResidual = CG_d.TrueResidual;
 
     TotalTimer.Stop();
     std::cout<<GridLogMessage<<"MixedPrecisionConjugateGradient: Inner CG iterations " << TotalInnerIterations << " Restarts " << TotalOuterIterations << " Final CG iterations " << TotalFinalStepIterations << std::endl;

Grid/algorithms/iterative/ConjugateGradientMultiShift.h

@@ -52,7 +52,7 @@ public:
   MultiShiftFunction shifts;
   std::vector<RealD> TrueResidualShift;
 
-  ConjugateGradientMultiShift(Integer maxit,MultiShiftFunction &_shifts) : 
+  ConjugateGradientMultiShift(Integer maxit, const MultiShiftFunction &_shifts) : 
     MaxIterations(maxit),
     shifts(_shifts)
   { 
@@ -183,6 +183,9 @@ public:
       axpby(psi[s],0.,-bs[s]*alpha[s],src,src);
     }
 
+    std::cout << GridLogIterative << "ConjugateGradientMultiShift: initial rn (|src|^2) =" << rn << " qq (|MdagM src|^2) =" << qq << " d ( dot(src, [MdagM + m_0]src) ) =" << d << " c=" << c << std::endl;
+    
+  
   ///////////////////////////////////////
   // Timers
   ///////////////////////////////////////

Grid/algorithms/iterative/ConjugateGradientMultiShiftMixedPrec.h

@@ -0,0 +1,409 @@
+/*************************************************************************************
+
+    Grid physics library, www.github.com/paboyle/Grid 
+
+    Source file: ./lib/algorithms/iterative/ConjugateGradientMultiShift.h
+
+    Copyright (C) 2015
+
+Author: Azusa Yamaguchi <ayamaguc@staffmail.ed.ac.uk>
+Author: Peter Boyle <paboyle@ph.ed.ac.uk>
+Author: Christopher Kelly <ckelly@bnl.gov>
+
+    This program is free software; you can redistribute it and/or modify
+    it under the terms of the GNU General Public License as published by
+    the Free Software Foundation; either version 2 of the License, or
+    (at your option) any later version.
+
+    This program is distributed in the hope that it will be useful,
+    but WITHOUT ANY WARRANTY; without even the implied warranty of
+    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+    GNU General Public License for more details.
+
+    You should have received a copy of the GNU General Public License along
+    with this program; if not, write to the Free Software Foundation, Inc.,
+    51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
+
+    See the full license in the file "LICENSE" in the top level distribution directory
+*************************************************************************************/
+/*  END LEGAL */
+#ifndef GRID_CONJUGATE_GRADIENT_MULTI_SHIFT_MIXEDPREC_H
+#define GRID_CONJUGATE_GRADIENT_MULTI_SHIFT_MIXEDPREC_H
+
+NAMESPACE_BEGIN(Grid);
+
+//CK 2020: A variant of the multi-shift conjugate gradient with the matrix multiplication in single precision. 
+//The residual is stored in single precision, but the search directions and solution are stored in double precision. 
+//Every update_freq iterations the residual is corrected in double precision. 
+    
+//For safety the a final regular CG is applied to clean up if necessary
+
+//Linop to add shift to input linop, used in cleanup CG
+namespace ConjugateGradientMultiShiftMixedPrecSupport{
+template<typename Field>
+class ShiftedLinop: public LinearOperatorBase<Field>{
+public:
+  LinearOperatorBase<Field> &linop_base;
+  RealD shift;
+
+  ShiftedLinop(LinearOperatorBase<Field> &_linop_base, RealD _shift): linop_base(_linop_base), shift(_shift){}
+
+  void OpDiag (const Field &in, Field &out){ assert(0); }
+  void OpDir  (const Field &in, Field &out,int dir,int disp){ assert(0); }
+  void OpDirAll  (const Field &in, std::vector<Field> &out){ assert(0); }
+  
+  void Op     (const Field &in, Field &out){ assert(0); }
+  void AdjOp  (const Field &in, Field &out){ assert(0); }
+
+  void HermOp(const Field &in, Field &out){
+    linop_base.HermOp(in, out);
+    axpy(out, shift, in, out);
+  }    
+
+  void HermOpAndNorm(const Field &in, Field &out,RealD &n1,RealD &n2){
+    HermOp(in,out);
+    ComplexD dot = innerProduct(in,out);
+    n1=real(dot);
+    n2=norm2(out);
+  }
+};
+};
+
+
+template<class FieldD, class FieldF,
+	 typename std::enable_if< getPrecision<FieldD>::value == 2, int>::type = 0,
+	 typename std::enable_if< getPrecision<FieldF>::value == 1, int>::type = 0> 
+class ConjugateGradientMultiShiftMixedPrec : public OperatorMultiFunction<FieldD>,
+					     public OperatorFunction<FieldD>
+{
+public:                                                
+
+  using OperatorFunction<FieldD>::operator();
+
+  RealD   Tolerance;
+  Integer MaxIterations;
+  Integer IterationsToComplete; //Number of iterations the CG took to finish. Filled in upon completion
+  std::vector<int> IterationsToCompleteShift;  // Iterations for this shift
+  int verbose;
+  MultiShiftFunction shifts;
+  std::vector<RealD> TrueResidualShift;
+
+  int ReliableUpdateFreq; //number of iterations between reliable updates
+
+  GridBase* SinglePrecGrid; //Grid for single-precision fields
+  LinearOperatorBase<FieldF> &Linop_f; //single precision
+
+  ConjugateGradientMultiShiftMixedPrec(Integer maxit, const MultiShiftFunction &_shifts,
+				       GridBase* _SinglePrecGrid, LinearOperatorBase<FieldF> &_Linop_f,
+				       int _ReliableUpdateFreq
+				       ) : 
+    MaxIterations(maxit),  shifts(_shifts), SinglePrecGrid(_SinglePrecGrid), Linop_f(_Linop_f), ReliableUpdateFreq(_ReliableUpdateFreq)
+  { 
+    verbose=1;
+    IterationsToCompleteShift.resize(_shifts.order);
+    TrueResidualShift.resize(_shifts.order);
+  }
+
+  void operator() (LinearOperatorBase<FieldD> &Linop, const FieldD &src, FieldD &psi)
+  {
+    GridBase *grid = src.Grid();
+    int nshift = shifts.order;
+    std::vector<FieldD> results(nshift,grid);
+    (*this)(Linop,src,results,psi);
+  }
+  void operator() (LinearOperatorBase<FieldD> &Linop, const FieldD &src, std::vector<FieldD> &results, FieldD &psi)
+  {
+    int nshift = shifts.order;
+
+    (*this)(Linop,src,results);
+  
+    psi = shifts.norm*src;
+    for(int i=0;i<nshift;i++){
+      psi = psi + shifts.residues[i]*results[i];
+    }
+
+    return;
+  }
+
+  void operator() (LinearOperatorBase<FieldD> &Linop_d, const FieldD &src_d, std::vector<FieldD> &psi_d)
+  { 
+    GridBase *DoublePrecGrid = src_d.Grid();
+
+    ////////////////////////////////////////////////////////////////////////
+    // Convenience references to the info stored in "MultiShiftFunction"
+    ////////////////////////////////////////////////////////////////////////
+    int nshift = shifts.order;
+
+    std::vector<RealD> &mass(shifts.poles); // Make references to array in "shifts"
+    std::vector<RealD> &mresidual(shifts.tolerances);
+    std::vector<RealD> alpha(nshift,1.0);
+
+    //Double precision search directions
+    FieldD p_d(DoublePrecGrid);
+    std::vector<FieldD> ps_d(nshift, DoublePrecGrid);// Search directions (double precision)
+
+    FieldD tmp_d(DoublePrecGrid);
+    FieldD r_d(DoublePrecGrid);
+    FieldD mmp_d(DoublePrecGrid);
+
+    assert(psi_d.size()==nshift);
+    assert(mass.size()==nshift);
+    assert(mresidual.size()==nshift);
+  
+    // dynamic sized arrays on stack; 2d is a pain with vector
+    RealD  bs[nshift];
+    RealD  rsq[nshift];
+    RealD  z[nshift][2];
+    int     converged[nshift];
+  
+    const int       primary =0;
+  
+    //Primary shift fields CG iteration
+    RealD a,b,c,d;
+    RealD cp,bp,qq; //prev
+  
+    // Matrix mult fields
+    FieldF r_f(SinglePrecGrid);
+    FieldF p_f(SinglePrecGrid);
+    FieldF tmp_f(SinglePrecGrid);
+    FieldF mmp_f(SinglePrecGrid);
+    FieldF src_f(SinglePrecGrid);
+    precisionChange(src_f, src_d);
+
+    // Check lightest mass
+    for(int s=0;s<nshift;s++){
+      assert( mass[s]>= mass[primary] );
+      converged[s]=0;
+    }
+  
+    // Wire guess to zero
+    // Residuals "r" are src
+    // First search direction "p" is also src
+    cp = norm2(src_d);
+
+    // Handle trivial case of zero src.
+    if( cp == 0. ){
+      for(int s=0;s<nshift;s++){
+	psi_d[s] = Zero();
+	IterationsToCompleteShift[s] = 1;
+	TrueResidualShift[s] = 0.;
+      }
+      return;
+    }
+
+    for(int s=0;s<nshift;s++){
+      rsq[s] = cp * mresidual[s] * mresidual[s];
+      std::cout<<GridLogMessage<<"ConjugateGradientMultiShiftMixedPrec: shift "<< s <<" target resid "<<rsq[s]<<std::endl;
+      ps_d[s] = src_d;
+    }
+    // r and p for primary
+    r_f=src_f; //residual maintained in single
+    p_f=src_f;
+    p_d = src_d; //primary copy --- make this a reference to ps_d to save axpys
+  
+    //MdagM+m[0]
+    Linop_f.HermOpAndNorm(p_f,mmp_f,d,qq); // mmp = MdagM p        d=real(dot(p, mmp)),  qq=norm2(mmp)
+    axpy(mmp_f,mass[0],p_f,mmp_f);
+    RealD rn = norm2(p_f);
+    d += rn*mass[0];
+
+    b = -cp /d;
+  
+    // Set up the various shift variables
+    int       iz=0;
+    z[0][1-iz] = 1.0;
+    z[0][iz]   = 1.0;
+    bs[0]      = b;
+    for(int s=1;s<nshift;s++){
+      z[s][1-iz] = 1.0;
+      z[s][iz]   = 1.0/( 1.0 - b*(mass[s]-mass[0]));
+      bs[s]      = b*z[s][iz]; 
+    }
+  
+    // r += b[0] A.p[0]
+    // c= norm(r)
+    c=axpy_norm(r_f,b,mmp_f,r_f);
+  
+    for(int s=0;s<nshift;s++) {
+      axpby(psi_d[s],0.,-bs[s]*alpha[s],src_d,src_d);
+    }
+  
+    ///////////////////////////////////////
+    // Timers
+    ///////////////////////////////////////
+    GridStopWatch AXPYTimer, ShiftTimer, QRTimer, MatrixTimer, SolverTimer, PrecChangeTimer, CleanupTimer;
+
+    SolverTimer.Start();
+  
+    // Iteration loop
+    int k;
+  
+    for (k=1;k<=MaxIterations;k++){    
+      a = c /cp;
+
+      //Update double precision search direction by residual
+      PrecChangeTimer.Start();
+      precisionChange(r_d, r_f);
+      PrecChangeTimer.Stop();
+
+      AXPYTimer.Start();
+      axpy(p_d,a,p_d,r_d); 
+
+      for(int s=0;s<nshift;s++){
+	if ( ! converged[s] ) { 
+	  if (s==0){
+	    axpy(ps_d[s],a,ps_d[s],r_d);
+	  } else{
+	    RealD as =a *z[s][iz]*bs[s] /(z[s][1-iz]*b);
+	    axpby(ps_d[s],z[s][iz],as,r_d,ps_d[s]);
+	  }
+	}
+      }
+      AXPYTimer.Stop();
+
+      PrecChangeTimer.Start();
+      precisionChange(p_f, p_d); //get back single prec search direction for linop
+      PrecChangeTimer.Stop();
+
+      cp=c;
+      MatrixTimer.Start();  
+      Linop_f.HermOp(p_f,mmp_f); 
+      d=real(innerProduct(p_f,mmp_f));    
+      MatrixTimer.Stop();  
+
+      AXPYTimer.Start();
+      axpy(mmp_f,mass[0],p_f,mmp_f);
+      AXPYTimer.Stop();
+      RealD rn = norm2(p_f);
+      d += rn*mass[0];
+    
+      bp=b;
+      b=-cp/d;
+    
+      // Toggle the recurrence history
+      bs[0] = b;
+      iz = 1-iz;
+      ShiftTimer.Start();
+      for(int s=1;s<nshift;s++){
+	if((!converged[s])){
+	  RealD z0 = z[s][1-iz];
+	  RealD z1 = z[s][iz];
+	  z[s][iz] = z0*z1*bp
+	    / (b*a*(z1-z0) + z1*bp*(1- (mass[s]-mass[0])*b)); 
+	  bs[s] = b*z[s][iz]/z0; // NB sign  rel to Mike
+	}
+      }
+      ShiftTimer.Stop();
+
+      //Update double precision solutions
+      AXPYTimer.Start();
+      for(int s=0;s<nshift;s++){
+	int ss = s;
+	if( (!converged[s]) ) { 
+	  axpy(psi_d[ss],-bs[s]*alpha[s],ps_d[s],psi_d[ss]);
+	}
+      }
+
+      //Perform reliable update if necessary; otherwise update residual from single-prec mmp
+      RealD c_f = axpy_norm(r_f,b,mmp_f,r_f);
+      AXPYTimer.Stop();
+
+      c = c_f;
+
+      if(k % ReliableUpdateFreq == 0){
+	//Replace r with true residual
+	MatrixTimer.Start();  
+	Linop_d.HermOp(psi_d[0],mmp_d); 
+	MatrixTimer.Stop();  
+
+	AXPYTimer.Start();
+	axpy(mmp_d,mass[0],psi_d[0],mmp_d);
+
+	RealD c_d = axpy_norm(r_d, -1.0, mmp_d, src_d);
+	AXPYTimer.Stop();
+
+	std::cout<<GridLogMessage<<"ConjugateGradientMultiShiftMixedPrec k="<<k<< ", replaced |r|^2 = "<<c_f <<" with |r|^2 = "<<c_d<<std::endl;
+	
+	PrecChangeTimer.Start();
+	precisionChange(r_f, r_d);
+	PrecChangeTimer.Stop();
+	c = c_d;
+      }
+    
+      // Convergence checks
+      int all_converged = 1;
+      for(int s=0;s<nshift;s++){
+      
+	if ( (!converged[s]) ){
+	  IterationsToCompleteShift[s] = k;
+	
+	  RealD css  = c * z[s][iz]* z[s][iz];
+	
+	  if(css<rsq[s]){
+	    if ( ! converged[s] )
+	      std::cout<<GridLogMessage<<"ConjugateGradientMultiShiftMixedPrec k="<<k<<" Shift "<<s<<" has converged"<<std::endl;
+	    converged[s]=1;
+	  } else {
+	    all_converged=0;
+	  }
+
+	}
+      }
+
+      if ( all_converged ){
+
+	SolverTimer.Stop();
+	std::cout<<GridLogMessage<< "ConjugateGradientMultiShiftMixedPrec: All shifts have converged iteration "<<k<<std::endl;
+	std::cout<<GridLogMessage<< "ConjugateGradientMultiShiftMixedPrec: Checking solutions"<<std::endl;
+      
+	// Check answers 
+	for(int s=0; s < nshift; s++) { 
+	  Linop_d.HermOpAndNorm(psi_d[s],mmp_d,d,qq);
+	  axpy(tmp_d,mass[s],psi_d[s],mmp_d);
+	  axpy(r_d,-alpha[s],src_d,tmp_d);
+	  RealD rn = norm2(r_d);
+	  RealD cn = norm2(src_d);
+	  TrueResidualShift[s] = std::sqrt(rn/cn);
+	  std::cout<<GridLogMessage<<"ConjugateGradientMultiShiftMixedPrec: shift["<<s<<"] true residual "<< TrueResidualShift[s] << " target " << mresidual[s] << std::endl;
+
+	  //If we have not reached the desired tolerance, do a (mixed precision) CG cleanup
+	  if(rn >= rsq[s]){
+	    CleanupTimer.Start();
+	    std::cout<<GridLogMessage<<"ConjugateGradientMultiShiftMixedPrec: performing cleanup step for shift " << s << std::endl;
+
+	    //Setup linear operators for final cleanup
+	    ConjugateGradientMultiShiftMixedPrecSupport::ShiftedLinop<FieldD> Linop_shift_d(Linop_d, mass[s]);
+	    ConjugateGradientMultiShiftMixedPrecSupport::ShiftedLinop<FieldF> Linop_shift_f(Linop_f, mass[s]);
+					       
+	    MixedPrecisionConjugateGradient<FieldD,FieldF> cg(mresidual[s], MaxIterations, MaxIterations, SinglePrecGrid, Linop_shift_f, Linop_shift_d); 
+	    cg(src_d, psi_d[s]);
+	    
+	    TrueResidualShift[s] = cg.TrueResidual;
+	    CleanupTimer.Stop();
+	  }
+	}
+
+	std::cout << GridLogMessage << "ConjugateGradientMultiShiftMixedPrec: Time Breakdown for body"<<std::endl;
+	std::cout << GridLogMessage << "\tSolver    " << SolverTimer.Elapsed()     <<std::endl;
+	std::cout << GridLogMessage << "\t\tAXPY    " << AXPYTimer.Elapsed()     <<std::endl;
+	std::cout << GridLogMessage << "\t\tMatrix    " << MatrixTimer.Elapsed()     <<std::endl;
+	std::cout << GridLogMessage << "\t\tShift    " << ShiftTimer.Elapsed()     <<std::endl;
+	std::cout << GridLogMessage << "\t\tPrecision Change " << PrecChangeTimer.Elapsed()     <<std::endl;
+	std::cout << GridLogMessage << "\tFinal Cleanup " << CleanupTimer.Elapsed()     <<std::endl;
+	std::cout << GridLogMessage << "\tSolver+Cleanup " << SolverTimer.Elapsed() + CleanupTimer.Elapsed() << std::endl;
+
+	IterationsToComplete = k;	
+
+	return;
+      }
+
+   
+    }
+    // ugly hack
+    std::cout<<GridLogMessage<<"CG multi shift did not converge"<<std::endl;
+    //  assert(0);
+  }
+
+};
+NAMESPACE_END(Grid);
+#endif

Grid/algorithms/iterative/LocalCoherenceLanczos.h

@@ -44,6 +44,7 @@ public:
 				  int, MinRes);    // Must restart
 };
 
+//This class is the input parameter class for some testing programs
 struct LocalCoherenceLanczosParams : Serializable {
 public:
   GRID_SERIALIZABLE_CLASS_MEMBERS(LocalCoherenceLanczosParams,
@@ -155,6 +156,7 @@ public:
       _coarse_relax_tol(coarse_relax_tol)  
   {    };
 
+  //evalMaxApprox: approximation of largest eval of the fine Chebyshev operator (suitably wrapped by block projection)
   int TestConvergence(int j,RealD eresid,CoarseField &B, RealD &eval,RealD evalMaxApprox)
   {
     CoarseField v(B);
@@ -181,8 +183,16 @@ public:
     if( (vv<eresid*eresid) ) conv = 1;
     return conv;
   }
+
+  //This function is called at the end of the coarse grid Lanczos. It promotes the coarse eigenvector 'B' to the fine grid,
+  //applies a smoother to the result then computes the computes the *fine grid* eigenvalue (output as 'eval').
+
+  //evalMaxApprox should be the approximation of the largest eval of the fine Hermop. However when this function is called by IRL it actually passes the largest eval of the *Chebyshev* operator (as this is the max approx used for the TestConvergence above)
+  //As the largest eval of the Chebyshev is typically several orders of magnitude larger this makes the convergence test pass even when it should not.
+  //We therefore ignore evalMaxApprox here and use a value of 1.0 (note this value is already used by TestCoarse)
   int ReconstructEval(int j,RealD eresid,CoarseField &B, RealD &eval,RealD evalMaxApprox)  
   {
+    evalMaxApprox = 1.0; //cf above
     GridBase *FineGrid = _subspace[0].Grid();    
     int checkerboard   = _subspace[0].Checkerboard();
     FineField fB(FineGrid);fB.Checkerboard() =checkerboard;
@@ -201,13 +211,13 @@ public:
     eval   = vnum/vden;
     fv -= eval*fB;
     RealD vv = norm2(fv) / ::pow(evalMaxApprox,2.0);
+    if ( j > nbasis ) eresid = eresid*_coarse_relax_tol;
     
     std::cout.precision(13);
     std::cout<<GridLogIRL  << "[" << std::setw(3)<<j<<"] "
 	     <<"eval = "<<std::setw(25)<< eval << " (" << eval_poly << ")"
-	     <<" |H B[i] - eval[i]B[i]|^2 / evalMaxApprox^2 " << std::setw(25) << vv
+	     <<" |H B[i] - eval[i]B[i]|^2 / evalMaxApprox^2 " << std::setw(25) << vv << " target " << eresid*eresid
 	     <<std::endl;
-    if ( j > nbasis ) eresid = eresid*_coarse_relax_tol;
     if( (vv<eresid*eresid) ) return 1;
     return 0;
   }
@@ -285,6 +295,10 @@ public:
     evals_coarse.resize(0);
   };
 
+  //The block inner product is the inner product on the fine grid locally summed over the blocks
+  //to give a Lattice<Scalar> on the coarse grid. This function orthnormalizes the fine-grid subspace
+  //vectors under the block inner product. This step must be performed after computing the fine grid
+  //eigenvectors and before computing the coarse grid eigenvectors.    
   void Orthogonalise(void ) {
     CoarseScalar InnerProd(_CoarseGrid);
     std::cout << GridLogMessage <<" Gramm-Schmidt pass 1"<<std::endl;
@@ -328,6 +342,8 @@ public:
     }
   }
 
+  //While this method serves to check the coarse eigenvectors, it also recomputes the eigenvalues from the smoothed reconstructed eigenvectors
+  //hence the smoother can be tuned after running the coarse Lanczos by using a different smoother here
   void testCoarse(RealD resid,ChebyParams cheby_smooth,RealD relax) 
   {
     assert(evals_fine.size() == nbasis);
@@ -376,18 +392,23 @@ public:
     evals_fine.resize(nbasis);
     subspace.resize(nbasis,_FineGrid);
   }
+
+
+  //cheby_op: Parameters of the fine grid Chebyshev polynomial used for the Lanczos acceleration
+  //cheby_smooth: Parameters of a separate Chebyshev polynomial used after the Lanczos has completed to smooth out high frequency noise in the reconstructed fine grid eigenvectors prior to computing the eigenvalue
+  //relax: Reconstructed eigenvectors (post smoothing) are naturally not as precise as true eigenvectors. This factor acts as a multiplier on the stopping condition when determining whether the results satisfy the user provided stopping condition
   void calcCoarse(ChebyParams cheby_op,ChebyParams cheby_smooth,RealD relax,
 		  int Nstop, int Nk, int Nm,RealD resid, 
 		  RealD MaxIt, RealD betastp, int MinRes)
   {
-    Chebyshev<FineField>                          Cheby(cheby_op);
-    ProjectedHermOp<Fobj,CComplex,nbasis>         Op(_FineOp,subspace);
-    ProjectedFunctionHermOp<Fobj,CComplex,nbasis> ChebyOp (Cheby,_FineOp,subspace);
+    Chebyshev<FineField>                          Cheby(cheby_op); //Chebyshev of fine operator on fine grid
+    ProjectedHermOp<Fobj,CComplex,nbasis>         Op(_FineOp,subspace); //Fine operator on coarse grid with intermediate fine grid conversion
+    ProjectedFunctionHermOp<Fobj,CComplex,nbasis> ChebyOp (Cheby,_FineOp,subspace); //Chebyshev of fine operator on coarse grid with intermediate fine grid conversion
     //////////////////////////////////////////////////////////////////////////////////////////////////
     // create a smoother and see if we can get a cheap convergence test and smooth inside the IRL
     //////////////////////////////////////////////////////////////////////////////////////////////////
 
-    Chebyshev<FineField>                                           ChebySmooth(cheby_smooth);
+    Chebyshev<FineField>                                           ChebySmooth(cheby_smooth); //lower order Chebyshev of fine operator on fine grid used to smooth regenerated eigenvectors
     ImplicitlyRestartedLanczosSmoothedTester<Fobj,CComplex,nbasis> ChebySmoothTester(ChebyOp,ChebySmooth,_FineOp,subspace,relax); 
 
     evals_coarse.resize(Nm);
@@ -395,6 +416,7 @@ public:
 
     CoarseField src(_CoarseGrid);     src=1.0; 
 
+    //Note the "tester" here is also responsible for generating the fine grid eigenvalues which are output into the "evals_coarse" array
     ImplicitlyRestartedLanczos<CoarseField> IRL(ChebyOp,ChebyOp,ChebySmoothTester,Nstop,Nk,Nm,resid,MaxIt,betastp,MinRes);
     int Nconv=0;
     IRL.calc(evals_coarse,evec_coarse,src,Nconv,false);
@@ -405,6 +427,14 @@ public:
       std::cout << i << " Coarse eval = " << evals_coarse[i]  << std::endl;
     }
   }
+
+  //Get the fine eigenvector 'i' by reconstruction
+  void getFineEvecEval(FineField &evec, RealD &eval, const int i) const{
+    blockPromote(evec_coarse[i],evec,subspace);  
+    eval = evals_coarse[i];
+  }
+    
+    
 };
 
 NAMESPACE_END(Grid);

Grid/algorithms/iterative/PowerMethod.h

@@ -30,6 +30,8 @@ template<class Field> class PowerMethod
       RealD vden = norm2(src_n); 
       RealD na = vnum/vden; 
 
+      std::cout << GridLogIterative << "PowerMethod: Current approximation of largest eigenvalue " << na << std::endl;
+      
       if ( (fabs(evalMaxApprox/na - 1.0) < 0.001) || (i==_MAX_ITER_EST_-1) ) { 
  	evalMaxApprox = na; 
 	std::cout << GridLogMessage << " Approximation of largest eigenvalue: " << evalMaxApprox << std::endl;

Grid/communicator/Communicator_base.h

@@ -53,10 +53,11 @@ public:
   // Communicator should know nothing of the physics grid, only processor grid.
   ////////////////////////////////////////////
   int              _Nprocessors;     // How many in all
-  Coordinate _processors;      // Which dimensions get relayed out over processors lanes.
   int              _processor;       // linear processor rank
-  Coordinate _processor_coor;  // linear processor coordinate
   unsigned long    _ndimension;
+  Coordinate _shm_processors;  // Which dimensions get relayed out over processors lanes.
+  Coordinate _processors;      // Which dimensions get relayed out over processors lanes.
+  Coordinate _processor_coor;  // linear processor coordinate
   static Grid_MPI_Comm      communicator_world;
   Grid_MPI_Comm             communicator;
   std::vector<Grid_MPI_Comm> communicator_halo;
@@ -97,6 +98,7 @@ public:
   int                      BossRank(void)          ;
   int                      ThisRank(void)          ;
   const Coordinate & ThisProcessorCoor(void) ;
+  const Coordinate & ShmGrid(void)  { return _shm_processors; }  ;
   const Coordinate & ProcessorGrid(void)     ;
   int                ProcessorCount(void)    ;
 
@@ -142,16 +144,16 @@ public:
 		      int bytes);
   
   double StencilSendToRecvFrom(void *xmit,
-			       int xmit_to_rank,
+			       int xmit_to_rank,int do_xmit,
 			       void *recv,
-			       int recv_from_rank,
+			       int recv_from_rank,int do_recv,
 			       int bytes,int dir);
 
   double StencilSendToRecvFromBegin(std::vector<CommsRequest_t> &list,
 				    void *xmit,
-				    int xmit_to_rank,
+				    int xmit_to_rank,int do_xmit,
 				    void *recv,
-				    int recv_from_rank,
+				    int recv_from_rank,int do_recv,
 				    int bytes,int dir);
   
   

Grid/communicator/Communicator_mpi3.cc

@@ -106,7 +106,7 @@ CartesianCommunicator::CartesianCommunicator(const Coordinate &processors)
   // Remap using the shared memory optimising routine
   // The remap creates a comm which must be freed
   ////////////////////////////////////////////////////
-  GlobalSharedMemory::OptimalCommunicator    (processors,optimal_comm);
+  GlobalSharedMemory::OptimalCommunicator    (processors,optimal_comm,_shm_processors);
   InitFromMPICommunicator(processors,optimal_comm);
   SetCommunicator(optimal_comm);
   ///////////////////////////////////////////////////
@@ -124,12 +124,13 @@ CartesianCommunicator::CartesianCommunicator(const Coordinate &processors,const
   int parent_ndimension = parent._ndimension; assert(_ndimension >= parent._ndimension);
   Coordinate parent_processor_coor(_ndimension,0);
   Coordinate parent_processors    (_ndimension,1);
-
+  Coordinate shm_processors       (_ndimension,1);
   // Can make 5d grid from 4d etc...
   int pad = _ndimension-parent_ndimension;
   for(int d=0;d<parent_ndimension;d++){
     parent_processor_coor[pad+d]=parent._processor_coor[d];
     parent_processors    [pad+d]=parent._processors[d];
+    shm_processors       [pad+d]=parent._shm_processors[d];
   }
 
   //////////////////////////////////////////////////////////////////////////////////////////////////////
@@ -154,6 +155,7 @@ CartesianCommunicator::CartesianCommunicator(const Coordinate &processors,const
     ccoor[d] = parent_processor_coor[d] % processors[d];
     scoor[d] = parent_processor_coor[d] / processors[d];
     ssize[d] = parent_processors[d]     / processors[d];
+    if ( processors[d] < shm_processors[d] ) shm_processors[d] = processors[d]; // subnode splitting.
   }
 
   // rank within subcomm ; srank is rank of subcomm within blocks of subcomms
@@ -335,22 +337,22 @@ void CartesianCommunicator::SendToRecvFrom(void *xmit,
 }
 // Basic Halo comms primitive
 double CartesianCommunicator::StencilSendToRecvFrom( void *xmit,
-						     int dest,
+						     int dest, int dox,
 						     void *recv,
-						     int from,
+						     int from, int dor,
 						     int bytes,int dir)
 {
   std::vector<CommsRequest_t> list;
-  double offbytes = StencilSendToRecvFromBegin(list,xmit,dest,recv,from,bytes,dir);
+  double offbytes = StencilSendToRecvFromBegin(list,xmit,dest,dox,recv,from,dor,bytes,dir);
   StencilSendToRecvFromComplete(list,dir);
   return offbytes;
 }
 
 double CartesianCommunicator::StencilSendToRecvFromBegin(std::vector<CommsRequest_t> &list,
 							 void *xmit,
-							 int dest,
+							 int dest,int dox,
 							 void *recv,
-							 int from,
+							 int from,int dor,
 							 int bytes,int dir)
 {
   int ncomm  =communicator_halo.size();
@@ -370,6 +372,7 @@ double CartesianCommunicator::StencilSendToRecvFromBegin(std::vector<CommsReques
   double off_node_bytes=0.0;
   int tag;
 
+  if ( dox ) {
     if ( (gfrom ==MPI_UNDEFINED) || Stencil_force_mpi ) {
       tag= dir+from*32;
       ierr=MPI_Irecv(recv, bytes, MPI_CHAR,from,tag,communicator_halo[commdir],&rrq);
@@ -377,7 +380,9 @@ double CartesianCommunicator::StencilSendToRecvFromBegin(std::vector<CommsReques
       list.push_back(rrq);
       off_node_bytes+=bytes;
     }
+  }
   
+  if (dor) {
     if ( (gdest == MPI_UNDEFINED) || Stencil_force_mpi ) {
       tag= dir+_processor*32;
       ierr =MPI_Isend(xmit, bytes, MPI_CHAR,dest,tag,communicator_halo[commdir],&xrq);
@@ -391,6 +396,7 @@ double CartesianCommunicator::StencilSendToRecvFromBegin(std::vector<CommsReques
       //    std::cout <<"acceleratorCopyDeviceToDeviceAsynch"<< std::endl;
       acceleratorCopyDeviceToDeviceAsynch(xmit,shm,bytes);
     }
+  }
   
   if ( CommunicatorPolicy == CommunicatorPolicySequential ) {
     this->StencilSendToRecvFromComplete(list,dir);

Grid/communicator/Communicator_none.cc

@@ -45,12 +45,14 @@ void CartesianCommunicator::Init(int *argc, char *** arv)
 CartesianCommunicator::CartesianCommunicator(const Coordinate &processors,const CartesianCommunicator &parent,int &srank) 
   : CartesianCommunicator(processors) 
 {
+  _shm_processors = Coordinate(processors.size(),1);
   srank=0;
   SetCommunicator(communicator_world);
 }
 
 CartesianCommunicator::CartesianCommunicator(const Coordinate &processors)
 {
+  _shm_processors = Coordinate(processors.size(),1);
   _processors = processors;
   _ndimension = processors.size();  assert(_ndimension>=1);
   _processor_coor.resize(_ndimension);
@@ -111,18 +113,18 @@ void CartesianCommunicator::ShiftedRanks(int dim,int shift,int &source,int &dest
 }
 
 double CartesianCommunicator::StencilSendToRecvFrom( void *xmit,
-						     int xmit_to_rank,
+						     int xmit_to_rank,int dox,
 						     void *recv,
-						     int recv_from_rank,
+						     int recv_from_rank,int dor,
 						     int bytes, int dir)
 {
   return 2.0*bytes;
 }
 double CartesianCommunicator::StencilSendToRecvFromBegin(std::vector<CommsRequest_t> &list,
 							 void *xmit,
-							 int xmit_to_rank,
+							 int xmit_to_rank,int dox,
 							 void *recv,
-							 int recv_from_rank,
+							 int recv_from_rank,int dor,
 							 int bytes, int dir)
 {
   return 2.0*bytes;

Grid/communicator/SharedMemory.h

@@ -93,9 +93,10 @@ public:
   // Create an optimal reordered communicator that makes MPI_Cart_create get it right
   //////////////////////////////////////////////////////////////////////////////////////
   static void Init(Grid_MPI_Comm comm); // Typically MPI_COMM_WORLD
-  static void OptimalCommunicator            (const Coordinate &processors,Grid_MPI_Comm & optimal_comm);  // Turns MPI_COMM_WORLD into right layout for Cartesian
-  static void OptimalCommunicatorHypercube   (const Coordinate &processors,Grid_MPI_Comm & optimal_comm);  // Turns MPI_COMM_WORLD into right layout for Cartesian
-  static void OptimalCommunicatorSharedMemory(const Coordinate &processors,Grid_MPI_Comm & optimal_comm);  // Turns MPI_COMM_WORLD into right layout for Cartesian
+  // Turns MPI_COMM_WORLD into right layout for Cartesian
+  static void OptimalCommunicator            (const Coordinate &processors,Grid_MPI_Comm & optimal_comm,Coordinate &ShmDims); 
+  static void OptimalCommunicatorHypercube   (const Coordinate &processors,Grid_MPI_Comm & optimal_comm,Coordinate &ShmDims); 
+  static void OptimalCommunicatorSharedMemory(const Coordinate &processors,Grid_MPI_Comm & optimal_comm,Coordinate &ShmDims); 
   static void GetShmDims(const Coordinate &WorldDims,Coordinate &ShmDims);
   ///////////////////////////////////////////////////
   // Provide shared memory facilities off comm world

Grid/communicator/SharedMemoryMPI.cc

@@ -152,7 +152,7 @@ int Log2Size(int TwoToPower,int MAXLOG2)
   }
   return log2size;
 }
-void GlobalSharedMemory::OptimalCommunicator(const Coordinate &processors,Grid_MPI_Comm & optimal_comm)
+void GlobalSharedMemory::OptimalCommunicator(const Coordinate &processors,Grid_MPI_Comm & optimal_comm,Coordinate &SHM)
 {
   //////////////////////////////////////////////////////////////////////////////
   // Look and see if it looks like an HPE 8600 based on hostname conventions
@@ -165,8 +165,8 @@ void GlobalSharedMemory::OptimalCommunicator(const Coordinate &processors,Grid_M
   gethostname(name,namelen);
   int nscan = sscanf(name,"r%di%dn%d",&R,&I,&N) ;
 
-  if(nscan==3 && HPEhypercube ) OptimalCommunicatorHypercube(processors,optimal_comm);
-  else                          OptimalCommunicatorSharedMemory(processors,optimal_comm);
+  if(nscan==3 && HPEhypercube ) OptimalCommunicatorHypercube(processors,optimal_comm,SHM);
+  else                          OptimalCommunicatorSharedMemory(processors,optimal_comm,SHM);
 }
 static inline int divides(int a,int b)
 {
@@ -221,7 +221,7 @@ void GlobalSharedMemory::GetShmDims(const Coordinate &WorldDims,Coordinate &ShmD
     dim=(dim+1) %ndimension;
   }
 }
-void GlobalSharedMemory::OptimalCommunicatorHypercube(const Coordinate &processors,Grid_MPI_Comm & optimal_comm)
+void GlobalSharedMemory::OptimalCommunicatorHypercube(const Coordinate &processors,Grid_MPI_Comm & optimal_comm,Coordinate &SHM)
 {
   ////////////////////////////////////////////////////////////////
   // Assert power of two shm_size.
@@ -294,6 +294,7 @@ void GlobalSharedMemory::OptimalCommunicatorHypercube(const Coordinate &processo
   Coordinate HyperCoor(ndimension);
 
   GetShmDims(WorldDims,ShmDims);
+  SHM = ShmDims;
   
   ////////////////////////////////////////////////////////////////
   // Establish torus of processes and nodes with sub-blockings
@@ -341,7 +342,7 @@ void GlobalSharedMemory::OptimalCommunicatorHypercube(const Coordinate &processo
   int ierr= MPI_Comm_split(WorldComm,0,rank,&optimal_comm);
   assert(ierr==0);
 }
-void GlobalSharedMemory::OptimalCommunicatorSharedMemory(const Coordinate &processors,Grid_MPI_Comm & optimal_comm)
+void GlobalSharedMemory::OptimalCommunicatorSharedMemory(const Coordinate &processors,Grid_MPI_Comm & optimal_comm,Coordinate &SHM)
 {
   ////////////////////////////////////////////////////////////////
   // Identify subblock of ranks on node spreading across dims
@@ -353,6 +354,8 @@ void GlobalSharedMemory::OptimalCommunicatorSharedMemory(const Coordinate &proce
   Coordinate ShmCoor(ndimension);    Coordinate NodeCoor(ndimension);   Coordinate WorldCoor(ndimension);
 
   GetShmDims(WorldDims,ShmDims);
+  SHM=ShmDims;
+
   ////////////////////////////////////////////////////////////////
   // Establish torus of processes and nodes with sub-blockings
   ////////////////////////////////////////////////////////////////

Grid/communicator/SharedMemoryNone.cc

@@ -48,9 +48,10 @@ void GlobalSharedMemory::Init(Grid_MPI_Comm comm)
   _ShmSetup=1;
 }
 
-void GlobalSharedMemory::OptimalCommunicator(const Coordinate &processors,Grid_MPI_Comm & optimal_comm)
+void GlobalSharedMemory::OptimalCommunicator(const Coordinate &processors,Grid_MPI_Comm & optimal_comm,Coordinate &SHM)
 {
   optimal_comm = WorldComm;
+  SHM = Coordinate(processors.size(),1);
 }
 
 ////////////////////////////////////////////////////////////////////////////////////////////

Grid/lattice/Lattice.h

@@ -46,3 +46,4 @@ Author: Peter Boyle <paboyle@ph.ed.ac.uk>
 #include <Grid/lattice/Lattice_unary.h>
 #include <Grid/lattice/Lattice_transfer.h>
 #include <Grid/lattice/Lattice_basis.h>
+#include <Grid/lattice/Lattice_crc.h>

Grid/lattice/Lattice_crc.h

@@ -0,0 +1,55 @@
+/*************************************************************************************
+
+    Grid physics library, www.github.com/paboyle/Grid 
+
+    Source file: ./lib/lattice/Lattice_crc.h
+
+    Copyright (C) 2021
+
+Author: Peter Boyle <paboyle@ph.ed.ac.uk>
+
+    This program is free software; you can redistribute it and/or modify
+    it under the terms of the GNU General Public License as published by
+    the Free Software Foundation; either version 2 of the License, or
+    (at your option) any later version.
+
+    This program is distributed in the hope that it will be useful,
+    but WITHOUT ANY WARRANTY; without even the implied warranty of
+    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+    GNU General Public License for more details.
+
+    You should have received a copy of the GNU General Public License along
+    with this program; if not, write to the Free Software Foundation, Inc.,
+    51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
+
+    See the full license in the file "LICENSE" in the top level distribution directory
+*************************************************************************************/
+/*  END LEGAL */
+#pragma once
+
+NAMESPACE_BEGIN(Grid);
+
+template<class vobj> void DumpSliceNorm(std::string s,Lattice<vobj> &f,int mu=-1)
+{
+  auto ff = localNorm2(f);
+  if ( mu==-1 ) mu = f.Grid()->Nd()-1;
+  typedef typename vobj::tensor_reduced normtype;
+  typedef typename normtype::scalar_object scalar;
+  std::vector<scalar> sff;
+  sliceSum(ff,sff,mu);
+  for(int t=0;t<sff.size();t++){
+    std::cout << s<<" "<<t<<" "<<sff[t]<<std::endl;
+  }
+}
+
+template<class vobj> uint32_t crc(Lattice<vobj> & buf)
+{
+  autoView( buf_v , buf, CpuRead);
+  return ::crc32(0L,(unsigned char *)&buf_v[0],(size_t)sizeof(vobj)*buf.oSites());
+}
+
+#define CRC(U) std::cout << "FingerPrint "<<__FILE__ <<" "<< __LINE__ <<" "<< #U <<" "<<crc(U)<<std::endl;
+
+NAMESPACE_END(Grid);
+
+

Grid/log/Log.cc

@@ -69,6 +69,7 @@ GridLogger GridLogDebug  (1, "Debug", GridLogColours, "PURPLE");
 GridLogger GridLogPerformance(1, "Performance", GridLogColours, "GREEN");
 GridLogger GridLogIterative  (1, "Iterative", GridLogColours, "BLUE");
 GridLogger GridLogIntegrator (1, "Integrator", GridLogColours, "BLUE");
+GridLogger GridLogHMC (1, "HMC", GridLogColours, "BLUE");
 
 void GridLogConfigure(std::vector<std::string> &logstreams) {
   GridLogError.Active(0);
@@ -79,6 +80,7 @@ void GridLogConfigure(std::vector<std::string> &logstreams) {
   GridLogPerformance.Active(0);
   GridLogIntegrator.Active(1);
   GridLogColours.Active(0);
+  GridLogHMC.Active(1);
 
   for (int i = 0; i < logstreams.size(); i++) {
     if (logstreams[i] == std::string("Error"))       GridLogError.Active(1);
@@ -87,7 +89,8 @@ void GridLogConfigure(std::vector<std::string> &logstreams) {
     if (logstreams[i] == std::string("Iterative"))   GridLogIterative.Active(1);
     if (logstreams[i] == std::string("Debug"))       GridLogDebug.Active(1);
     if (logstreams[i] == std::string("Performance")) GridLogPerformance.Active(1);
-    if (logstreams[i] == std::string("Integrator"))  GridLogIntegrator.Active(1);
+    if (logstreams[i] == std::string("NoIntegrator"))  GridLogIntegrator.Active(0);
+    if (logstreams[i] == std::string("NoHMC"))         GridLogHMC.Active(0);
     if (logstreams[i] == std::string("Colours"))     GridLogColours.Active(1);
   }
 }

Grid/log/Log.h

@@ -182,6 +182,7 @@ extern GridLogger GridLogDebug  ;
 extern GridLogger GridLogPerformance;
 extern GridLogger GridLogIterative  ;
 extern GridLogger GridLogIntegrator  ;
+extern GridLogger GridLogHMC;
 extern Colours    GridLogColours;
 
 std::string demangle(const char* name) ;

Grid/parallelIO/NerscIO.h

@@ -39,9 +39,11 @@ using namespace Grid;
 ////////////////////////////////////////////////////////////////////////////////
 class NerscIO : public BinaryIO { 
 public:
-
   typedef Lattice<vLorentzColourMatrixD> GaugeField;
 
+  // Enable/disable exiting if the plaquette in the header does not match the value computed (default true)
+  static bool & exitOnReadPlaquetteMismatch(){ static bool v=true; return v; }
+
   static inline void truncate(std::string file){
     std::ofstream fout(file,std::ios::out);
   }
@@ -198,7 +200,7 @@ public:
       std::cerr << " nersc_csum  " <<std::hex<< nersc_csum << " " << header.checksum<< std::dec<< std::endl;
       exit(0);
     }
-    assert(fabs(clone.plaquette -header.plaquette ) < 1.0e-5 );
+    if(exitOnReadPlaquetteMismatch()) assert(fabs(clone.plaquette -header.plaquette ) < 1.0e-5 );
     assert(fabs(clone.link_trace-header.link_trace) < 1.0e-6 );
     assert(nersc_csum == header.checksum );
       

Grid/qcd/QCD.h

@@ -63,6 +63,7 @@ static constexpr int Ngp=2; // gparity index range
 #define ColourIndex  (2)
 #define SpinIndex    (1)
 #define LorentzIndex (0)
+#define GparityFlavourIndex (0)
 
 // Also should make these a named enum type
 static constexpr int DaggerNo=0;
@@ -87,6 +88,8 @@ template<typename T> struct isCoarsened {
 template <typename T> using IfCoarsened    = Invoke<std::enable_if< isCoarsened<T>::value,int> > ;
 template <typename T> using IfNotCoarsened = Invoke<std::enable_if<!isCoarsened<T>::value,int> > ;
 
+const int GparityFlavourTensorIndex = 3; //TensorLevel counts from the bottom!
+
 // ChrisK very keen to add extra space for Gparity doubling.
 //
 // Also add domain wall index, in a way where Wilson operator 
@@ -110,8 +113,10 @@ template<typename vtype> using iHalfSpinColourVector      = iScalar<iVector<iVec
     template<typename vtype> using iSpinColourSpinColourMatrix  = iScalar<iMatrix<iMatrix<iMatrix<iMatrix<vtype, Nc>, Ns>, Nc>, Ns> >;
 
 
+template<typename vtype> using iGparityFlavourVector                = iVector<iScalar<iScalar<vtype> >, Ngp>;
 template<typename vtype> using iGparitySpinColourVector       = iVector<iVector<iVector<vtype, Nc>, Ns>, Ngp >;
 template<typename vtype> using iGparityHalfSpinColourVector   = iVector<iVector<iVector<vtype, Nc>, Nhs>, Ngp >;
+template<typename vtype> using iGparityFlavourMatrix = iMatrix<iScalar<iScalar<vtype> >, Ngp>;
 
 // Spin matrix
 typedef iSpinMatrix<Complex  >          SpinMatrix;
@@ -176,6 +181,16 @@ typedef iDoubleStoredColourMatrix<vComplex > vDoubleStoredColourMatrix;
 typedef iDoubleStoredColourMatrix<vComplexF> vDoubleStoredColourMatrixF;
 typedef iDoubleStoredColourMatrix<vComplexD> vDoubleStoredColourMatrixD;
 
+//G-parity flavour matrix
+typedef iGparityFlavourMatrix<Complex> GparityFlavourMatrix;
+typedef iGparityFlavourMatrix<ComplexF> GparityFlavourMatrixF;
+typedef iGparityFlavourMatrix<ComplexD> GparityFlavourMatrixD;
+
+typedef iGparityFlavourMatrix<vComplex> vGparityFlavourMatrix;
+typedef iGparityFlavourMatrix<vComplexF> vGparityFlavourMatrixF;
+typedef iGparityFlavourMatrix<vComplexD> vGparityFlavourMatrixD;
+
+
 // Spin vector
 typedef iSpinVector<Complex >           SpinVector;
 typedef iSpinVector<ComplexF>           SpinVectorF;
@@ -221,6 +236,16 @@ typedef iHalfSpinColourVector<vComplex > vHalfSpinColourVector;
 typedef iHalfSpinColourVector<vComplexF> vHalfSpinColourVectorF;
 typedef iHalfSpinColourVector<vComplexD> vHalfSpinColourVectorD;
 
+//G-parity flavour vector
+typedef iGparityFlavourVector<Complex >         GparityFlavourVector;
+typedef iGparityFlavourVector<ComplexF>         GparityFlavourVectorF;
+typedef iGparityFlavourVector<ComplexD>         GparityFlavourVectorD;
+
+typedef iGparityFlavourVector<vComplex >         vGparityFlavourVector;
+typedef iGparityFlavourVector<vComplexF>         vGparityFlavourVectorF;
+typedef iGparityFlavourVector<vComplexD>         vGparityFlavourVectorD;
+
+    
 // singlets
 typedef iSinglet<Complex >         TComplex;     // FIXME This is painful. Tensor singlet complex type.
 typedef iSinglet<ComplexF>         TComplexF;    // FIXME This is painful. Tensor singlet complex type.

Grid/qcd/action/ActionBase.h

@@ -40,6 +40,29 @@ class Action
 
 public:
   bool is_smeared = false;
+  RealD deriv_norm_sum;
+  RealD deriv_max_sum;
+  int   deriv_num;
+  RealD deriv_us;
+  RealD S_us;
+  RealD refresh_us;
+  void  reset_timer(void)        {
+    deriv_us = S_us = refresh_us = 0.0;
+    deriv_num=0;
+    deriv_norm_sum = deriv_max_sum=0.0;
+  }
+  void  deriv_log(RealD nrm, RealD max) { deriv_max_sum+=max; deriv_norm_sum+=nrm; deriv_num++;}
+  RealD deriv_max_average(void)         { return deriv_max_sum/deriv_num; };
+  RealD deriv_norm_average(void)        { return deriv_norm_sum/deriv_num; };
+  RealD deriv_timer(void)        { return deriv_us; };
+  RealD S_timer(void)            { return deriv_us; };
+  RealD refresh_timer(void)      { return deriv_us; };
+  void deriv_timer_start(void)   { deriv_us-=usecond(); }
+  void deriv_timer_stop(void)    { deriv_us+=usecond(); }
+  void refresh_timer_start(void) { refresh_us-=usecond(); }
+  void refresh_timer_stop(void)  { refresh_us+=usecond(); }
+  void S_timer_start(void)       { S_us-=usecond(); }
+  void S_timer_stop(void)        { S_us+=usecond(); }
   // Heatbath?
   virtual void refresh(const GaugeField& U, GridSerialRNG &sRNG, GridParallelRNG& pRNG) = 0; // refresh pseudofermions
   virtual RealD S(const GaugeField& U) = 0;                             // evaluate the action

Grid/qcd/action/ActionCore.h

@@ -37,6 +37,10 @@ NAMESPACE_CHECK(ActionSet);
 #include <Grid/qcd/action/ActionParams.h>
 NAMESPACE_CHECK(ActionParams);
 
+#include <Grid/qcd/action/filters/MomentumFilter.h>
+#include <Grid/qcd/action/filters/DirichletFilter.h>
+#include <Grid/qcd/action/filters/DDHMCFilter.h>
+
 ////////////////////////////////////////////
 // Gauge Actions
 ////////////////////////////////////////////

Grid/qcd/action/ActionParams.h

@@ -63,6 +63,7 @@ struct StaggeredImplParams {
 				    RealD, hi, 
 				    int,   MaxIter, 
 				    RealD, tolerance, 
+				    RealD, mdtolerance, 
 				    int,   degree, 
 				    int,   precision,
 				    int,   BoundsCheckFreq);
@@ -76,11 +77,13 @@ struct StaggeredImplParams {
 				RealD tol      = 1.0e-8, 
                            	int _degree    = 10,
 				int _precision = 64,
-				int _BoundsCheckFreq=20)
+				int _BoundsCheckFreq=20,
+				RealD mdtol    = 1.0e-6)
       : lo(_lo),
 	hi(_hi),
 	MaxIter(_maxit),
 	tolerance(tol),
+        mdtolerance(mdtol),
 	degree(_degree),
         precision(_precision),
         BoundsCheckFreq(_BoundsCheckFreq){};

Grid/qcd/action/fermion/CayleyFermion5D.h

@@ -68,7 +68,7 @@ public:
   ///////////////////////////////////////////////////////////////
   // Support for MADWF tricks
   ///////////////////////////////////////////////////////////////
-  RealD Mass(void) { return mass; };
+  virtual RealD Mass(void) { return mass; };
   void  SetMass(RealD _mass) { 
     mass=_mass; 
     SetCoefficientsInternal(_zolo_hi,_gamma,_b,_c);  // Reset coeffs

Grid/qcd/action/fermion/FermionOperator.h

@@ -49,6 +49,8 @@ public:
 
   virtual FermionField &tmp(void) = 0;
 
+  virtual void DirichletBlock(Coordinate & _Block) { assert(0); };
+  
   GridBase * Grid(void)   { return FermionGrid(); };   // this is all the linalg routines need to know
   GridBase * RedBlackGrid(void) { return FermionRedBlackGrid(); };
 

Grid/qcd/action/fermion/GparityWilsonImpl.h

@@ -30,6 +30,18 @@ directory
 
 NAMESPACE_BEGIN(Grid);
 
+/*
+  Policy implementation for G-parity boundary conditions
+
+  Rather than treating the gauge field as a flavored field, the Grid implementation of G-parity treats the gauge field as a regular
+  field with complex conjugate boundary conditions. In order to ensure the second flavor interacts with the conjugate links and the first
+  with the regular links we overload the functionality of doubleStore, whose purpose is to store the gauge field and the barrel-shifted gauge field
+  to avoid communicating links when applying the Dirac operator, such that the double-stored field contains also a flavor index which maps to
+  either the link or the conjugate link. This flavored field is then used by multLink to apply the correct link to a spinor.
+
+  Here the first Nd-1 directions are treated as "spatial", and a twist value of 1 indicates G-parity BCs in that direction. 
+  mu=Nd-1 is assumed to be the time direction and a twist value of 1 indicates antiperiodic BCs
+ */
 template <class S, class Representation = FundamentalRepresentation, class Options=CoeffReal>
 class GparityWilsonImpl : public ConjugateGaugeImpl<GaugeImplTypes<S, Representation::Dimension> > {
 public:
@@ -113,7 +125,7 @@ public:
     || ((distance== 1)&&(icoor[direction]==1))
     || ((distance==-1)&&(icoor[direction]==0));
 
-    permute_lane = permute_lane && SE->_around_the_world && St.parameters.twists[mmu]; //only if we are going around the world
+    permute_lane = permute_lane && SE->_around_the_world && St.parameters.twists[mmu] && mmu < Nd-1; //only if we are going around the world in a spatial direction
 
     //Apply the links
     int f_upper = permute_lane ? 1 : 0;
@@ -139,10 +151,10 @@ public:
     assert((distance == 1) || (distance == -1));  // nearest neighbour stencil hard code
     assert((sl == 1) || (sl == 2));
 
-    if ( SE->_around_the_world && St.parameters.twists[mmu] ) {
-
+    //If this site is an global boundary site, perform the G-parity flavor twist
+    if ( mmu < Nd-1 && SE->_around_the_world && St.parameters.twists[mmu] ) {
       if ( sl == 2 ) {
-       
+	//Only do the twist for lanes on the edge of the physical node
 	ExtractBuffer<sobj> vals(Nsimd);
 
 	extract(chi,vals);
@@ -197,6 +209,19 @@ public:
     reg = memory;
   }
 
+
+  //Poke 'poke_f0' onto flavor 0 and 'poke_f1' onto flavor 1 in direction mu of the doubled gauge field Uds
+  inline void pokeGparityDoubledGaugeField(DoubledGaugeField &Uds, const GaugeLinkField &poke_f0, const GaugeLinkField &poke_f1, const int mu){
+    autoView(poke_f0_v, poke_f0, CpuRead);
+    autoView(poke_f1_v, poke_f1, CpuRead);
+    autoView(Uds_v, Uds, CpuWrite);
+    thread_foreach(ss,poke_f0_v,{
+	Uds_v[ss](0)(mu) = poke_f0_v[ss]();
+	Uds_v[ss](1)(mu) = poke_f1_v[ss]();
+      });
+  }
+    
+
   inline void DoubleStore(GridBase *GaugeGrid,DoubledGaugeField &Uds,const GaugeField &Umu)
   {
     conformable(Uds.Grid(),GaugeGrid);
@@ -208,13 +233,18 @@ public:
    
     Lattice<iScalar<vInteger> > coor(GaugeGrid);
 
-    for(int mu=0;mu<Nd;mu++){
+    //Here the first Nd-1 directions are treated as "spatial", and a twist value of 1 indicates G-parity BCs in that direction. 
+    //mu=Nd-1 is assumed to be the time direction and a twist value of 1 indicates antiperiodic BCs        
+    for(int mu=0;mu<Nd-1;mu++){
 
+      if( Params.twists[mu] ){
 	LatticeCoordinate(coor,mu);
+      }
           
       U     = PeekIndex<LorentzIndex>(Umu,mu);
       Uconj = conjugate(U);
      
+      // Implement the isospin rotation sign on the boundary between f=1 and f=0
       // This phase could come from a simple bc 1,1,-1,1 ..
       int neglink = GaugeGrid->GlobalDimensions()[mu]-1;
       if ( Params.twists[mu] ) { 
@@ -260,6 +290,38 @@ public:
         });
       }
     }
+
+    { //periodic / antiperiodic temporal BCs
+      int mu = Nd-1;
+      int L   = GaugeGrid->GlobalDimensions()[mu];
+      int Lmu = L - 1;
+
+      LatticeCoordinate(coor, mu);
+
+      U = PeekIndex<LorentzIndex>(Umu, mu); //Get t-directed links
+      
+      GaugeLinkField *Upoke = &U;
+
+      if(Params.twists[mu]){ //antiperiodic
+	Utmp =  where(coor == Lmu, -U, U);
+	Upoke = &Utmp;
+      }
+    
+      Uconj = conjugate(*Upoke); //second flavor interacts with conjugate links      
+      pokeGparityDoubledGaugeField(Uds, *Upoke, Uconj, mu);
+
+      //Get the barrel-shifted field
+      Utmp = adj(Cshift(U, mu, -1)); //is a forward shift!
+      Upoke = &Utmp;
+
+      if(Params.twists[mu]){
+	U = where(coor == 0, -Utmp, Utmp);  //boundary phase
+	Upoke = &U;
+      }
+      
+      Uconj = conjugate(*Upoke);
+      pokeGparityDoubledGaugeField(Uds, *Upoke, Uconj, mu + 4);
+    }
   }
       
   inline void InsertForce4D(GaugeField &mat, FermionField &Btilde, FermionField &A, int mu) {
@@ -300,27 +362,47 @@ public:
   }
  
   inline void InsertForce5D(GaugeField &mat, FermionField &Btilde, FermionField &Atilde, int mu) {
+    int Ls=Btilde.Grid()->_fdimensions[0];
     
-    int Ls = Btilde.Grid()->_fdimensions[0];
-        
-    GaugeLinkField tmp(mat.Grid());
-    tmp = Zero();
     {
-      autoView( tmp_v , tmp, CpuWrite);
-      autoView( Atilde_v , Atilde, CpuRead);
-      autoView( Btilde_v , Btilde, CpuRead);
-      thread_for(ss,tmp.Grid()->oSites(),{
-	  for (int s = 0; s < Ls; s++) {
-	    int sF = s + Ls * ss;
-	    auto ttmp = traceIndex<SpinIndex>(outerProduct(Btilde_v[sF], Atilde_v[sF]));
-	    tmp_v[ss]() = tmp_v[ss]() + ttmp(0, 0) + conjugate(ttmp(1, 1));
+      GridBase *GaugeGrid = mat.Grid();
+      Lattice<iScalar<vInteger> > coor(GaugeGrid);
+
+      if( Params.twists[mu] ){
+	LatticeCoordinate(coor,mu);
       }
+
+      autoView( mat_v , mat, AcceleratorWrite);
+      autoView( Btilde_v , Btilde, AcceleratorRead);
+      autoView( Atilde_v , Atilde, AcceleratorRead);
+      accelerator_for(sss,mat.Grid()->oSites(), FermionField::vector_type::Nsimd(),{	  
+  	  int sU=sss;
+  	  typedef decltype(coalescedRead(mat_v[sU](mu)() )) ColorMatrixType;
+  	  ColorMatrixType sum;
+  	  zeroit(sum);
+  	  for(int s=0;s<Ls;s++){
+  	    int sF = s+Ls*sU;
+  	    for(int spn=0;spn<Ns;spn++){ //sum over spin
+	      //Flavor 0
+  	      auto bb = coalescedRead(Btilde_v[sF](0)(spn) ); //color vector
+  	      auto aa = coalescedRead(Atilde_v[sF](0)(spn) );
+  	      sum = sum + outerProduct(bb,aa);
+
+  	      //Flavor 1
+  	      bb = coalescedRead(Btilde_v[sF](1)(spn) );
+  	      aa = coalescedRead(Atilde_v[sF](1)(spn) );
+  	      sum = sum + conjugate(outerProduct(bb,aa));
+  	    }
+  	  }	    
+  	  coalescedWrite(mat_v[sU](mu)(), sum);
   	});
     }
-    PokeIndex<LorentzIndex>(mat, tmp, mu);
-    return;
   }
 
+
+  
+
+  
 };
 
 typedef GparityWilsonImpl<vComplex , FundamentalRepresentation,CoeffReal> GparityWilsonImplR;  // Real.. whichever prec

Grid/qcd/action/fermion/WilsonFermion5D.h

@@ -75,6 +75,10 @@ public:
   FermionField _tmp;
   FermionField &tmp(void) { return _tmp; }
 
+  int Dirichlet;
+  Coordinate Block; 
+
+  /********** Deprecate timers **********/
   void Report(void);
   void ZeroCounters(void);
   double DhopCalls;
@@ -174,6 +178,17 @@ public:
 		  GridRedBlackCartesian &FourDimRedBlackGrid,
 		  double _M5,const ImplParams &p= ImplParams());
 
+  virtual void DirichletBlock(Coordinate & block)
+  {
+    assert(block.size()==Nd+1);
+    if ( block[0] || block[1] || block[2] || block[3] || block[4] ){
+      Dirichlet = 1;
+      Block = block;
+      Stencil.DirichletBlock(block); 
+      StencilEven.DirichletBlock(block); 
+      StencilOdd.DirichletBlock(block);
+    }
+  }
   // Constructors
   /*
     WilsonFermion5D(int simd, 

Grid/qcd/action/fermion/implementation/WilsonFermion5DImplementation.h

@@ -60,7 +60,8 @@ WilsonFermion5D<Impl>::WilsonFermion5D(GaugeField &_Umu,
   UmuOdd (_FourDimRedBlackGrid),
   Lebesgue(_FourDimGrid),
   LebesgueEvenOdd(_FourDimRedBlackGrid),
-  _tmp(&FiveDimRedBlackGrid)
+  _tmp(&FiveDimRedBlackGrid),
+  Dirichlet(0)
 {
   // some assertions
   assert(FiveDimGrid._ndimension==5);
@@ -218,6 +219,14 @@ void WilsonFermion5D<Impl>::ImportGauge(const GaugeField &_Umu)
 {
   GaugeField HUmu(_Umu.Grid());
   HUmu = _Umu*(-0.5);
+  if ( Dirichlet ) {
+    std::cout << GridLogMessage << " Dirichlet BCs 5d " <<Block<<std::endl;
+    Coordinate GaugeBlock(Nd);
+    for(int d=0;d<Nd;d++) GaugeBlock[d] = Block[d+1];
+    std::cout << GridLogMessage << " Dirichlet BCs 4d " <<GaugeBlock<<std::endl;
+    DirichletFilter<GaugeField> Filter(GaugeBlock);
+    Filter.applyFilter(HUmu);
+  }
   Impl::DoubleStore(GaugeGrid(),Umu,HUmu);
   pickCheckerboard(Even,UmuEven,Umu);
   pickCheckerboard(Odd ,UmuOdd,Umu);

Grid/qcd/action/filters/DDHMCFilter.h

@@ -0,0 +1,102 @@
+/*************************************************************************************
+
+Grid physics library, www.github.com/paboyle/Grid
+
+Source file: ./lib/qcd/hmc/integrators/DirichletFilter.h
+
+Copyright (C) 2015
+
+Author: Peter Boyle <paboyle@ph.ed.ac.uk>
+
+This program is free software; you can redistribute it and/or modify
+it under the terms of the GNU General Public License as published by
+the Free Software Foundation; either version 2 of the License, or
+(at your option) any later version.
+
+This program is distributed in the hope that it will be useful,
+but WITHOUT ANY WARRANTY; without even the implied warranty of
+MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+GNU General Public License for more details.
+
+You should have received a copy of the GNU General Public License along
+with this program; if not, write to the Free Software Foundation, Inc.,
+51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
+
+See the full license in the file "LICENSE" in the top level distribution
+directory
+*************************************************************************************/
+/*  END LEGAL */
+//--------------------------------------------------------------------
+#pragma once
+
+NAMESPACE_BEGIN(Grid);
+////////////////////////////////////////////////////
+// DDHMC filter with sub-block size B[mu]
+////////////////////////////////////////////////////
+
+template<typename GaugeField>
+struct DDHMCFilter: public MomentumFilterBase<GaugeField>
+{
+  Coordinate Block;
+  int Width;
+  
+  DDHMCFilter(const Coordinate &_Block,int _Width=2): Block(_Block) { Width=_Width; }
+
+  void applyFilter(GaugeField &U) const override
+  {
+    GridBase *grid = U.Grid();
+    Coordinate Global=grid->GlobalDimensions();
+    GaugeField zzz(grid); zzz = Zero();
+    LatticeInteger coor(grid); 
+    
+    auto zzz_mu = PeekIndex<LorentzIndex>(zzz,0);
+    ////////////////////////////////////////////////////
+    // Zero BDY layers
+    ////////////////////////////////////////////////////
+    std::cout<<GridLogMessage<<" DDHMC Force Filter Block "<<Block<<" width " <<Width<<std::endl;
+    for(int mu=0;mu<Nd;mu++) {
+
+      Integer B1 = Block[mu];
+      if ( B1 && (B1 <= Global[mu]) ) {
+	LatticeCoordinate(coor,mu);
+
+	////////////////////////////////
+	// OmegaBar - zero all links contained in slice B-1,0 and
+	// mu links connecting to Omega
+	////////////////////////////////
+	if ( Width==1) { 
+	  U    = where(mod(coor,B1)==Integer(B1-1),zzz,U);
+	  U    = where(mod(coor,B1)==Integer(0)   ,zzz,U); 
+	  auto U_mu   = PeekIndex<LorentzIndex>(U,mu);
+	  U_mu = where(mod(coor,B1)==Integer(B1-2),zzz_mu,U_mu); 
+	  PokeIndex<LorentzIndex>(U, U_mu, mu);
+	}
+	if ( Width==2) { 
+	  U    = where(mod(coor,B1)==Integer(B1-2),zzz,U);
+	  U    = where(mod(coor,B1)==Integer(B1-1),zzz,U);
+	  U    = where(mod(coor,B1)==Integer(0)   ,zzz,U); 
+	  U    = where(mod(coor,B1)==Integer(1)   ,zzz,U); 
+	  auto U_mu   = PeekIndex<LorentzIndex>(U,mu);
+	  U_mu = where(mod(coor,B1)==Integer(B1-3),zzz_mu,U_mu); 
+	  PokeIndex<LorentzIndex>(U, U_mu, mu);
+	}
+	if ( Width==3) { 
+	  U    = where(mod(coor,B1)==Integer(B1-3),zzz,U);
+	  U    = where(mod(coor,B1)==Integer(B1-2),zzz,U);
+	  U    = where(mod(coor,B1)==Integer(B1-1),zzz,U);
+	  U    = where(mod(coor,B1)==Integer(0)   ,zzz,U); 
+	  U    = where(mod(coor,B1)==Integer(1)   ,zzz,U); 
+	  U    = where(mod(coor,B1)==Integer(2)   ,zzz,U); 
+	  auto U_mu   = PeekIndex<LorentzIndex>(U,mu);
+	  U_mu = where(mod(coor,B1)==Integer(B1-4),zzz_mu,U_mu); 
+	  PokeIndex<LorentzIndex>(U, U_mu, mu);
+	}
+      }
+
+    }
+   
+  }
+};
+
+NAMESPACE_END(Grid);
+

Grid/qcd/action/filters/DirichletFilter.h

@@ -0,0 +1,71 @@
+/*************************************************************************************
+
+Grid physics library, www.github.com/paboyle/Grid
+
+Source file: ./lib/qcd/hmc/integrators/DirichletFilter.h
+
+Copyright (C) 2015
+
+Author: Peter Boyle <paboyle@ph.ed.ac.uk>
+
+This program is free software; you can redistribute it and/or modify
+it under the terms of the GNU General Public License as published by
+the Free Software Foundation; either version 2 of the License, or
+(at your option) any later version.
+
+This program is distributed in the hope that it will be useful,
+but WITHOUT ANY WARRANTY; without even the implied warranty of
+MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+GNU General Public License for more details.
+
+You should have received a copy of the GNU General Public License along
+with this program; if not, write to the Free Software Foundation, Inc.,
+51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
+
+See the full license in the file "LICENSE" in the top level distribution
+directory
+*************************************************************************************/
+/*  END LEGAL */
+//--------------------------------------------------------------------
+#pragma once
+
+NAMESPACE_BEGIN(Grid);
+
+template<typename MomentaField>
+struct DirichletFilter: public MomentumFilterBase<MomentaField>
+{
+  typedef typename MomentaField::vector_type vector_type; //SIMD-vectorized complex type
+  typedef typename MomentaField::scalar_type scalar_type; //scalar complex type
+
+  typedef iScalar<iScalar<iScalar<vector_type> > >            ScalarType; //complex phase for each site
+  
+  Coordinate Block;
+  
+  DirichletFilter(const Coordinate &_Block): Block(_Block){}
+
+  void applyFilter(MomentaField &P) const override
+  {
+    GridBase *grid = P.Grid();
+    typedef decltype(PeekIndex<LorentzIndex>(P, 0)) LatCM;
+    ////////////////////////////////////////////////////
+    // Zero strictly links crossing between domains
+    ////////////////////////////////////////////////////
+    LatticeInteger coor(grid); 
+    LatCM zz(grid); zz = Zero();
+    for(int mu=0;mu<Nd;mu++) {
+      if ( (Block[mu]) && (Block[mu] < grid->GlobalDimensions()[mu] ) ) {
+	// If costly could provide Grid earlier and precompute masks
+	std::cout << " Dirichlet in mu="<<mu<<std::endl;
+	LatticeCoordinate(coor,mu);
+	auto P_mu = PeekIndex<LorentzIndex>(P, mu);
+	P_mu = where(mod(coor,Block[mu])==Integer(Block[mu]-1),zz,P_mu);
+	PokeIndex<LorentzIndex>(P, P_mu, mu);
+      }
+    }
+  }
+};
+
+
+
+NAMESPACE_END(Grid);
+

Grid/qcd/action/filters/MomentumFilter.h

@@ -37,7 +37,7 @@ NAMESPACE_BEGIN(Grid);
 
 template<typename MomentaField>
 struct MomentumFilterBase{
-  virtual void applyFilter(MomentaField &P) const;
+  virtual void applyFilter(MomentaField &P) const = 0;
 };
 
 //Do nothing

Grid/qcd/action/pseudofermion/Bounds.h

@@ -14,6 +14,31 @@ NAMESPACE_BEGIN(Grid);
       assert( (lambda_max < hi) && " High Bounds Check on operator failed" );
     }
 
+     template<class Field> void ChebyBoundsCheck(LinearOperatorBase<Field> &HermOp,
+						 Field &GaussNoise,
+						 RealD lo,RealD hi) 
+    {
+      int orderfilter = 1000;
+      Chebyshev<Field> Cheb(lo,hi,orderfilter);
+
+      GridBase *FermionGrid = GaussNoise.Grid();
+
+      Field X(FermionGrid);
+      Field Z(FermionGrid);
+
+      X=GaussNoise;
+      RealD Nx = norm2(X);
+      Cheb(HermOp,X,Z);
+      RealD Nz = norm2(Z);
+
+      std::cout << "************************* "<<std::endl;
+      std::cout << " noise                    = "<<Nx<<std::endl;
+      std::cout << " Cheb x noise             = "<<Nz<<std::endl;
+      std::cout << " Ratio                    = "<<Nz/Nx<<std::endl;
+      std::cout << "************************* "<<std::endl;
+      assert( ((Nz/Nx)<1.0) && " ChebyBoundsCheck ");
+    }
+      
     template<class Field> void InverseSqrtBoundsCheck(int MaxIter,double tol,
 						       LinearOperatorBase<Field> &HermOp,
 						       Field &GaussNoise,

Grid/qcd/action/pseudofermion/DomainDecomposedBoundaryTwoFlavourBosonPseudoFermion.h

@@ -0,0 +1,163 @@
+/*************************************************************************************
+
+    Grid physics library, www.github.com/paboyle/Grid 
+
+    Source file: ./lib/qcd/action/pseudofermion/DomainDecomposedTwoFlavourBoundaryBoson.h
+
+    Copyright (C) 2021
+
+Author: Peter Boyle <paboyle@ph.ed.ac.uk>
+
+    This program is free software; you can redistribute it and/or modify
+    it under the terms of the GNU General Public License as published by
+    the Free Software Foundation; either version 2 of the License, or
+    (at your option) any later version.
+
+    This program is distributed in the hope that it will be useful,
+    but WITHOUT ANY WARRANTY; without even the implied warranty of
+    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+    GNU General Public License for more details.
+
+    You should have received a copy of the GNU General Public License along
+    with this program; if not, write to the Free Software Foundation, Inc.,
+    51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
+
+    See the full license in the file "LICENSE" in the top level distribution directory
+*************************************************************************************/
+/*  END LEGAL */
+#pragma once
+
+NAMESPACE_BEGIN(Grid);
+
+///////////////////////////////////////
+// Two flavour ratio
+///////////////////////////////////////
+template<class ImplD,class ImplF>
+class DomainDecomposedBoundaryTwoFlavourBosonPseudoFermion : public Action<typename ImplD::GaugeField> {
+public:
+  INHERIT_IMPL_TYPES(ImplD);
+
+private:
+  SchurFactoredFermionOperator<ImplD,ImplF> & NumOp;// the basic operator
+  RealD InnerStoppingCondition;
+  RealD ActionStoppingCondition;
+  RealD DerivativeStoppingCondition;
+  FermionField Phi; // the pseudo fermion field for this trajectory
+public:
+  DomainDecomposedBoundaryTwoFlavourBosonPseudoFermion(SchurFactoredFermionOperator<ImplD,ImplF>  &_NumOp,RealD _DerivativeTol, RealD _ActionTol, RealD _InnerTol=1.0e-6)
+    : NumOp(_NumOp), 
+      DerivativeStoppingCondition(_DerivativeTol),
+      ActionStoppingCondition(_ActionTol),
+      InnerStoppingCondition(_InnerTol),
+      Phi(_NumOp.FermionGrid()) {};
+
+  virtual std::string action_name(){return "DomainDecomposedBoundaryTwoFlavourBosonPseudoFermion";}
+
+  virtual std::string LogParameters(){
+    std::stringstream sstream;
+    return sstream.str();
+  }  
+  
+  virtual void refresh(const GaugeField &U, GridSerialRNG& sRNG, GridParallelRNG& pRNG)
+  {
+    // P(phi) = e^{- phi^dag P^dag P phi}
+    //
+    // NumOp == P
+    //
+    // Take phi = P^{-1} eta  ; eta = P Phi
+    //
+    // P(eta) = e^{- eta^dag eta}
+    //
+    // e^{x^2/2 sig^2} => sig^2 = 0.5.
+    // 
+    // So eta should be of width sig = 1/sqrt(2) and must multiply by 0.707....
+    //
+    RealD scale = std::sqrt(0.5);
+
+    NumOp.tolinner=InnerStoppingCondition;
+    NumOp.tol=ActionStoppingCondition;
+    NumOp.ImportGauge(U);
+
+    FermionField eta(NumOp.FermionGrid());
+
+    gaussian(pRNG,eta);    eta=eta*scale;
+    
+    NumOp.ProjectBoundaryBar(eta);
+    //DumpSliceNorm("eta",eta);
+    NumOp.RInv(eta,Phi);
+
+    //DumpSliceNorm("Phi",Phi);
+
+  };
+
+  //////////////////////////////////////////////////////
+  // S = phi^dag Pdag P phi
+  //////////////////////////////////////////////////////
+  virtual RealD S(const GaugeField &U) {
+
+    NumOp.tolinner=InnerStoppingCondition;
+    NumOp.tol=ActionStoppingCondition;
+    NumOp.ImportGauge(U);
+
+    FermionField Y(NumOp.FermionGrid());
+
+    NumOp.R(Phi,Y);
+
+    RealD action = norm2(Y);
+
+    return action;
+  };
+
+  virtual void deriv(const GaugeField &U,GaugeField & dSdU)
+  {
+    NumOp.tolinner=InnerStoppingCondition;
+    NumOp.tol=DerivativeStoppingCondition;
+    NumOp.ImportGauge(U);
+
+    GridBase *fgrid = NumOp.FermionGrid();
+    GridBase *ugrid = NumOp.GaugeGrid();
+
+    FermionField  X(fgrid);
+    FermionField  Y(fgrid);
+    FermionField  tmp(fgrid);
+
+    GaugeField   force(ugrid);	
+
+    FermionField DobiDdbPhi(fgrid);      // Vector A in my notes
+    FermionField DoiDdDobiDdbPhi(fgrid); // Vector B in my notes
+    FermionField DoidP_Phi(fgrid);    // Vector E in my notes
+    FermionField DobidDddDoidP_Phi(fgrid);    // Vector F in my notes
+    
+    FermionField P_Phi(fgrid);
+    
+    // P term
+    NumOp.dBoundaryBar(Phi,tmp);
+    NumOp.dOmegaBarInv(tmp,DobiDdbPhi);        // Vector A
+    NumOp.dBoundary(DobiDdbPhi,tmp);
+    NumOp.dOmegaInv(tmp,DoiDdDobiDdbPhi);      // Vector B
+    P_Phi  = Phi - DoiDdDobiDdbPhi;
+    NumOp.ProjectBoundaryBar(P_Phi);
+    
+    // P^dag P term
+    NumOp.dOmegaDagInv(P_Phi,DoidP_Phi); // Vector E
+    NumOp.dBoundaryDag(DoidP_Phi,tmp);
+    NumOp.dOmegaBarDagInv(tmp,DobidDddDoidP_Phi);   // Vector F
+    NumOp.dBoundaryBarDag(DobidDddDoidP_Phi,tmp);
+
+    X = DobiDdbPhi;
+    Y = DobidDddDoidP_Phi;
+    NumOp.DirichletFermOpD.MDeriv(force,Y,X,DaggerNo);    dSdU=force;
+    NumOp.DirichletFermOpD.MDeriv(force,X,Y,DaggerYes);   dSdU=dSdU+force;
+
+    X = DoiDdDobiDdbPhi;
+    Y = DoidP_Phi;
+    NumOp.DirichletFermOpD.MDeriv(force,Y,X,DaggerNo);    dSdU=dSdU+force;
+    NumOp.DirichletFermOpD.MDeriv(force,X,Y,DaggerYes);   dSdU=dSdU+force;
+
+    dSdU *= -1.0;
+
+  };
+};
+
+NAMESPACE_END(Grid);
+

Grid/qcd/action/pseudofermion/DomainDecomposedBoundaryTwoFlavourPseudoFermion.h

@@ -0,0 +1,158 @@
+/*************************************************************************************
+
+    Grid physics library, www.github.com/paboyle/Grid 
+
+    Source file: ./lib/qcd/action/pseudofermion/DomainDecomposedTwoFlavourBoundary.h
+
+    Copyright (C) 2021
+
+Author: Peter Boyle <paboyle@ph.ed.ac.uk>
+
+    This program is free software; you can redistribute it and/or modify
+    it under the terms of the GNU General Public License as published by
+    the Free Software Foundation; either version 2 of the License, or
+    (at your option) any later version.
+
+    This program is distributed in the hope that it will be useful,
+    but WITHOUT ANY WARRANTY; without even the implied warranty of
+    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+    GNU General Public License for more details.
+
+    You should have received a copy of the GNU General Public License along
+    with this program; if not, write to the Free Software Foundation, Inc.,
+    51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
+
+    See the full license in the file "LICENSE" in the top level distribution directory
+*************************************************************************************/
+/*  END LEGAL */
+#pragma once
+
+NAMESPACE_BEGIN(Grid);
+
+///////////////////////////////////////
+// Two flavour ratio
+///////////////////////////////////////
+template<class ImplD,class ImplF>
+class DomainDecomposedBoundaryTwoFlavourPseudoFermion : public Action<typename ImplD::GaugeField> {
+public:
+  INHERIT_IMPL_TYPES(ImplD);
+
+private:
+  SchurFactoredFermionOperator<ImplD,ImplF> & DenOp;// the basic operator
+  RealD ActionStoppingCondition;
+  RealD DerivativeStoppingCondition;
+  RealD InnerStoppingCondition;
+
+  FermionField Phi; // the pseudo fermion field for this trajectory
+
+  RealD refresh_action;
+public:
+  DomainDecomposedBoundaryTwoFlavourPseudoFermion(SchurFactoredFermionOperator<ImplD,ImplF>  &_DenOp,RealD _DerivativeTol, RealD _ActionTol, RealD _InnerTol = 1.0e-6 )
+    : DenOp(_DenOp),
+      DerivativeStoppingCondition(_DerivativeTol),
+      ActionStoppingCondition(_ActionTol),
+      InnerStoppingCondition(_InnerTol),
+      Phi(_DenOp.FermionGrid()) {};
+      
+  virtual std::string action_name(){return "DomainDecomposedBoundaryTwoFlavourPseudoFermion";}
+
+ 
+  virtual std::string LogParameters(){
+    std::stringstream sstream;
+    return sstream.str();
+  }  
+  
+  virtual void refresh(const GaugeField &U, GridSerialRNG& sRNG, GridParallelRNG& pRNG)
+  {
+    // P(phi) = e^{- phi^dag Rdag^-1 R^-1 phi}
+    //
+    // DenOp == R
+    //
+    // Take phi = R eta  ; eta = R^-1 Phi
+    //
+    // P(eta) = e^{- eta^dag eta}
+    //
+    // e^{x^2/2 sig^2} => sig^2 = 0.5.
+    // 
+    // So eta should be of width sig = 1/sqrt(2) and must multiply by 0.707....
+    //
+    RealD scale = std::sqrt(0.5);
+
+    DenOp.tolinner=InnerStoppingCondition;
+    DenOp.tol     =ActionStoppingCondition;
+    DenOp.ImportGauge(U);
+
+    FermionField eta(DenOp.FermionGrid());
+
+    gaussian(pRNG,eta);    eta=eta*scale;
+    
+    DenOp.ProjectBoundaryBar(eta);
+    DenOp.R(eta,Phi);
+    //DumpSliceNorm("Phi",Phi);
+    refresh_action = norm2(eta);
+  };
+
+  //////////////////////////////////////////////////////
+  // S = phi^dag Rdag^-1 R^-1 phi
+  //////////////////////////////////////////////////////
+  virtual RealD S(const GaugeField &U) {
+
+    DenOp.tolinner=InnerStoppingCondition;
+    DenOp.tol=ActionStoppingCondition;
+    DenOp.ImportGauge(U);
+
+    FermionField X(DenOp.FermionGrid());
+
+    DenOp.RInv(Phi,X);
+
+    RealD action = norm2(X);
+
+    return action;
+  };
+
+  virtual void deriv(const GaugeField &U,GaugeField & dSdU)
+  {
+    DenOp.tolinner=InnerStoppingCondition;
+    DenOp.tol=DerivativeStoppingCondition;
+    DenOp.ImportGauge(U);
+
+    GridBase *fgrid = DenOp.FermionGrid();
+    GridBase *ugrid = DenOp.GaugeGrid();
+
+    FermionField  X(fgrid);
+    FermionField  Y(fgrid);
+    FermionField  tmp(fgrid);
+
+    GaugeField   force(ugrid);	
+
+    FermionField DiDdb_Phi(fgrid);      // Vector C in my notes
+    FermionField DidRinv_Phi(fgrid);    // Vector D in my notes
+    FermionField Rinv_Phi(fgrid);
+
+//   FermionField RinvDagRinv_Phi(fgrid);
+//   FermionField DdbdDidRinv_Phi(fgrid);
+
+    // R^-1 term
+    DenOp.dBoundaryBar(Phi,tmp);
+    DenOp.Dinverse(tmp,DiDdb_Phi);            // Vector C
+    Rinv_Phi = Phi - DiDdb_Phi;
+    DenOp.ProjectBoundaryBar(Rinv_Phi); 
+ 
+    // R^-dagger R^-1 term
+    DenOp.DinverseDag(Rinv_Phi,DidRinv_Phi); // Vector D
+/*
+    DenOp.dBoundaryBarDag(DidRinv_Phi,DdbdDidRinv_Phi);
+    RinvDagRinv_Phi = Rinv_Phi - DdbdDidRinv_Phi;
+    DenOp.ProjectBoundaryBar(RinvDagRinv_Phi);
+*/
+    X = DiDdb_Phi;
+    Y = DidRinv_Phi;
+    DenOp.PeriodicFermOpD.MDeriv(force,Y,X,DaggerNo);    dSdU=force;
+    DenOp.PeriodicFermOpD.MDeriv(force,X,Y,DaggerYes);   dSdU=dSdU+force;
+    DumpSliceNorm("force",dSdU);
+    dSdU *= -1.0;
+  };
+};
+
+NAMESPACE_END(Grid);
+

Grid/qcd/action/pseudofermion/DomainDecomposedBoundaryTwoFlavourRatioPseudoFermion.h

@@ -0,0 +1,237 @@
+/*************************************************************************************
+
+    Grid physics library, www.github.com/paboyle/Grid 
+
+    Source file: ./lib/qcd/action/pseudofermion/DomainDecomposedTwoFlavourBoundary.h
+
+    Copyright (C) 2021
+
+Author: Peter Boyle <paboyle@ph.ed.ac.uk>
+
+    This program is free software; you can redistribute it and/or modify
+    it under the terms of the GNU General Public License as published by
+    the Free Software Foundation; either version 2 of the License, or
+    (at your option) any later version.
+
+    This program is distributed in the hope that it will be useful,
+    but WITHOUT ANY WARRANTY; without even the implied warranty of
+    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+    GNU General Public License for more details.
+
+    You should have received a copy of the GNU General Public License along
+    with this program; if not, write to the Free Software Foundation, Inc.,
+    51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
+
+    See the full license in the file "LICENSE" in the top level distribution directory
+*************************************************************************************/
+/*  END LEGAL */
+#pragma once
+
+NAMESPACE_BEGIN(Grid);
+
+///////////////////////////////////////
+// Two flavour ratio
+///////////////////////////////////////
+template<class ImplD,class ImplF>
+class DomainDecomposedBoundaryTwoFlavourRatioPseudoFermion : public Action<typename ImplD::GaugeField> {
+public:
+  INHERIT_IMPL_TYPES(ImplD);
+
+private:
+  SchurFactoredFermionOperator<ImplD,ImplF> & NumOp;// the basic operator
+  SchurFactoredFermionOperator<ImplD,ImplF> & DenOp;// the basic operator
+
+  RealD InnerStoppingCondition;
+  RealD ActionStoppingCondition;
+  RealD DerivativeStoppingCondition;
+  
+  FermionField Phi; // the pseudo fermion field for this trajectory
+
+public:
+  DomainDecomposedBoundaryTwoFlavourRatioPseudoFermion(SchurFactoredFermionOperator<ImplD,ImplF>  &_NumOp, 
+						       SchurFactoredFermionOperator<ImplD,ImplF>  &_DenOp,
+						       RealD _DerivativeTol, RealD _ActionTol, RealD _InnerTol=1.0e-6)
+    : NumOp(_NumOp), DenOp(_DenOp),
+      Phi(_NumOp.PeriodicFermOpD.FermionGrid()),
+      InnerStoppingCondition(_InnerTol),
+      DerivativeStoppingCondition(_DerivativeTol),
+      ActionStoppingCondition(_ActionTol)
+  {};
+      
+  virtual std::string action_name(){return "DomainDecomposedBoundaryTwoFlavourRatioPseudoFermion";}
+ 
+  virtual std::string LogParameters(){
+    std::stringstream sstream;
+    return sstream.str();
+  }  
+  
+  virtual void refresh(const GaugeField &U, GridSerialRNG& sRNG, GridParallelRNG& pRNG)
+  {
+    NumOp.ImportGauge(U);
+    DenOp.ImportGauge(U);
+
+    FermionField eta(NumOp.PeriodicFermOpD.FermionGrid());
+    FermionField tmp(NumOp.PeriodicFermOpD.FermionGrid());
+
+    // P(phi) = e^{- phi^dag P^dag Rdag^-1 R^-1 P phi}
+    //
+    // NumOp == P
+    // DenOp == R
+    //
+    // Take phi = P^{-1} R eta  ; eta = R^-1 P Phi
+    //
+    // P(eta) = e^{- eta^dag eta}
+    //
+    // e^{x^2/2 sig^2} => sig^2 = 0.5.
+    // 
+    // So eta should be of width sig = 1/sqrt(2) and must multiply by 0.707....
+    //
+    RealD scale = std::sqrt(0.5);
+
+    gaussian(pRNG,eta);    eta=eta*scale;
+    
+    NumOp.ProjectBoundaryBar(eta);
+    NumOp.tolinner=InnerStoppingCondition;
+    DenOp.tolinner=InnerStoppingCondition;
+    DenOp.tol = ActionStoppingCondition;
+    NumOp.tol = ActionStoppingCondition;
+    DenOp.R(eta,tmp);
+    NumOp.RInv(tmp,Phi);
+    DumpSliceNorm("Phi",Phi);
+
+  };
+
+  //////////////////////////////////////////////////////
+  // S = phi^dag Pdag Rdag^-1 R^-1 P phi
+  //////////////////////////////////////////////////////
+  virtual RealD S(const GaugeField &U) {
+
+    NumOp.ImportGauge(U);
+    DenOp.ImportGauge(U);
+
+    FermionField X(NumOp.PeriodicFermOpD.FermionGrid());
+    FermionField Y(NumOp.PeriodicFermOpD.FermionGrid());
+
+    NumOp.tolinner=InnerStoppingCondition;
+    DenOp.tolinner=InnerStoppingCondition;
+    DenOp.tol = ActionStoppingCondition;
+    NumOp.tol = ActionStoppingCondition;
+    NumOp.R(Phi,Y);
+    DenOp.RInv(Y,X);
+
+    RealD action = norm2(X);
+    //    std::cout << " DD boundary action is " <<action<<std::endl;
+
+    return action;
+  };
+
+  virtual void deriv(const GaugeField &U,GaugeField & dSdU)
+  {
+    NumOp.ImportGauge(U);
+    DenOp.ImportGauge(U);
+
+    GridBase *fgrid = NumOp.PeriodicFermOpD.FermionGrid();
+    GridBase *ugrid = NumOp.PeriodicFermOpD.GaugeGrid();
+
+    FermionField  X(fgrid);
+    FermionField  Y(fgrid);
+    FermionField  tmp(fgrid);
+
+    GaugeField   force(ugrid);	
+
+    FermionField DobiDdbPhi(fgrid);      // Vector A in my notes
+    FermionField DoiDdDobiDdbPhi(fgrid); // Vector B in my notes
+    FermionField DiDdbP_Phi(fgrid);      // Vector C in my notes
+    FermionField DidRinvP_Phi(fgrid);    // Vector D in my notes
+    FermionField DdbdDidRinvP_Phi(fgrid);
+    FermionField DoidRinvDagRinvP_Phi(fgrid);    // Vector E in my notes
+    FermionField DobidDddDoidRinvDagRinvP_Phi(fgrid);    // Vector F in my notes
+    
+    FermionField P_Phi(fgrid);
+    FermionField RinvP_Phi(fgrid);
+    FermionField RinvDagRinvP_Phi(fgrid);
+    FermionField PdagRinvDagRinvP_Phi(fgrid);
+
+    //    RealD action = S(U);
+    NumOp.tolinner=InnerStoppingCondition;
+    DenOp.tolinner=InnerStoppingCondition;
+    DenOp.tol = DerivativeStoppingCondition;
+    NumOp.tol = DerivativeStoppingCondition;
+    
+    // P term
+    NumOp.dBoundaryBar(Phi,tmp);
+    NumOp.dOmegaBarInv(tmp,DobiDdbPhi);        // Vector A
+    NumOp.dBoundary(DobiDdbPhi,tmp);
+    NumOp.dOmegaInv(tmp,DoiDdDobiDdbPhi);      // Vector B
+    P_Phi  = Phi - DoiDdDobiDdbPhi;
+    NumOp.ProjectBoundaryBar(P_Phi);
+
+    // R^-1 P term
+    DenOp.dBoundaryBar(P_Phi,tmp);
+    DenOp.Dinverse(tmp,DiDdbP_Phi);            // Vector C
+    RinvP_Phi = P_Phi - DiDdbP_Phi;
+    DenOp.ProjectBoundaryBar(RinvP_Phi); // Correct to here
+
+ 
+    // R^-dagger R^-1 P term
+    DenOp.DinverseDag(RinvP_Phi,DidRinvP_Phi); // Vector D
+    DenOp.dBoundaryBarDag(DidRinvP_Phi,DdbdDidRinvP_Phi);
+    RinvDagRinvP_Phi = RinvP_Phi - DdbdDidRinvP_Phi;
+    DenOp.ProjectBoundaryBar(RinvDagRinvP_Phi);
+
+    
+    // P^dag R^-dagger R^-1 P term
+    NumOp.dOmegaDagInv(RinvDagRinvP_Phi,DoidRinvDagRinvP_Phi); // Vector E
+    NumOp.dBoundaryDag(DoidRinvDagRinvP_Phi,tmp);
+    NumOp.dOmegaBarDagInv(tmp,DobidDddDoidRinvDagRinvP_Phi);   // Vector F
+    NumOp.dBoundaryBarDag(DobidDddDoidRinvDagRinvP_Phi,tmp);
+    PdagRinvDagRinvP_Phi = RinvDagRinvP_Phi- tmp;
+    NumOp.ProjectBoundaryBar(PdagRinvDagRinvP_Phi);
+
+    /*
+    std::cout << "S eval  "<< action << std::endl;
+    std::cout << "S - IP1 "<< innerProduct(Phi,PdagRinvDagRinvP_Phi) << std::endl;
+    std::cout << "S - IP2 "<< norm2(RinvP_Phi) << std::endl;
+
+    NumOp.R(Phi,tmp);
+    tmp = tmp - P_Phi;
+    std::cout << "diff1 "<<norm2(tmp) <<std::endl;
+    
+    
+    DenOp.RInv(P_Phi,tmp);
+    tmp = tmp - RinvP_Phi;
+    std::cout << "diff2 "<<norm2(tmp) <<std::endl;
+
+    DenOp.RDagInv(RinvP_Phi,tmp);
+    tmp  = tmp - RinvDagRinvP_Phi;
+    std::cout << "diff3 "<<norm2(tmp) <<std::endl;
+
+    DenOp.RDag(RinvDagRinvP_Phi,tmp);
+    tmp  = tmp - PdagRinvDagRinvP_Phi;
+    std::cout << "diff4 "<<norm2(tmp) <<std::endl;
+    */
+    
+    dSdU=Zero();
+
+    X = DobiDdbPhi;
+    Y = DobidDddDoidRinvDagRinvP_Phi;
+    NumOp.DirichletFermOpD.MDeriv(force,Y,X,DaggerNo);    dSdU=dSdU+force;
+    NumOp.DirichletFermOpD.MDeriv(force,X,Y,DaggerYes);   dSdU=dSdU+force;
+
+    X = DoiDdDobiDdbPhi;
+    Y = DoidRinvDagRinvP_Phi;
+    NumOp.DirichletFermOpD.MDeriv(force,Y,X,DaggerNo);    dSdU=dSdU+force;
+    NumOp.DirichletFermOpD.MDeriv(force,X,Y,DaggerYes);   dSdU=dSdU+force;
+
+    X = DiDdbP_Phi;
+    Y = DidRinvP_Phi;
+    DenOp.PeriodicFermOpD.MDeriv(force,Y,X,DaggerNo);    dSdU=dSdU+force;
+    DenOp.PeriodicFermOpD.MDeriv(force,X,Y,DaggerYes);   dSdU=dSdU+force;
+
+    dSdU *= -1.0;
+
+  };
+};
+
+NAMESPACE_END(Grid);
+

Grid/qcd/action/pseudofermion/OneFlavourEvenOddRationalRatio.h

@@ -59,6 +59,7 @@ NAMESPACE_BEGIN(Grid);
       FermionOperator<Impl> & DenOp;// the basic operator
       FermionField PhiEven; // the pseudo fermion field for this trajectory
       FermionField PhiOdd; // the pseudo fermion field for this trajectory
+      FermionField Noise; // spare noise field for bounds check
 
     public:
 
@@ -70,6 +71,7 @@ NAMESPACE_BEGIN(Grid);
       DenOp(_DenOp), 
       PhiOdd (_NumOp.FermionRedBlackGrid()),
       PhiEven(_NumOp.FermionRedBlackGrid()),
+      Noise(_NumOp.FermionRedBlackGrid()),
       param(p) 
       {
 	AlgRemez remez(param.lo,param.hi,param.precision);
@@ -87,7 +89,11 @@ NAMESPACE_BEGIN(Grid);
 	PowerNegQuarter.Init(remez,param.tolerance,true);
       };
 
-      virtual std::string action_name(){return "OneFlavourEvenOddRatioRationalPseudoFermionAction";}
+      virtual std::string action_name(){
+	std::stringstream sstream;
+	sstream<< "OneFlavourEvenOddRatioRationalPseudoFermionAction det("<< DenOp.Mass() << ") / det("<<NumOp.Mass()<<")";
+	return sstream.str();
+      }
 
       virtual std::string LogParameters(){
 	std::stringstream sstream;
@@ -128,6 +134,7 @@ NAMESPACE_BEGIN(Grid);
 	pickCheckerboard(Even,etaEven,eta);
 	pickCheckerboard(Odd,etaOdd,eta);
 
+	Noise = etaOdd;
 	NumOp.ImportGauge(U);
 	DenOp.ImportGauge(U);
 
@@ -175,9 +182,10 @@ NAMESPACE_BEGIN(Grid);
         grid->Broadcast(0,r);
         if ( (r%param.BoundsCheckFreq)==0 ) { 
 	  FermionField gauss(NumOp.FermionRedBlackGrid());
-	  gauss = PhiOdd;
+	  gauss = Noise;
 	  HighBoundCheck(MdagM,gauss,param.hi);
 	  InverseSqrtBoundsCheck(param.MaxIter,param.tolerance*100,MdagM,gauss,PowerNegHalf);
+	  ChebyBoundsCheck(MdagM,Noise,param.lo,param.hi);
 	}
 
 	//  Phidag VdagV^1/4 MdagM^-1/4  MdagM^-1/4 VdagV^1/4 Phi

Grid/qcd/action/pseudofermion/OneFlavourRationalRatio.h

@@ -49,10 +49,12 @@ NAMESPACE_BEGIN(Grid);
       Params param;
 
       MultiShiftFunction PowerHalf   ;
-      MultiShiftFunction PowerNegHalf;
       MultiShiftFunction PowerQuarter;
+      MultiShiftFunction PowerNegHalf;
       MultiShiftFunction PowerNegQuarter;
 
+      MultiShiftFunction MDPowerQuarter;
+      MultiShiftFunction MDPowerNegHalf;
     private:
      
       FermionOperator<Impl> & NumOp;// the basic operator
@@ -79,6 +81,10 @@ NAMESPACE_BEGIN(Grid);
 	remez.generateApprox(param.degree,1,4);
    	PowerQuarter.Init(remez,param.tolerance,false);
 	PowerNegQuarter.Init(remez,param.tolerance,true);
+
+	// Derive solves different tol
+   	MDPowerQuarter.Init(remez,param.mdtolerance,false);
+	MDPowerNegHalf.Init(remez,param.mdtolerance,true);
       };
 
       virtual std::string action_name(){return "OneFlavourRatioRationalPseudoFermionAction";}
@@ -204,8 +210,8 @@ NAMESPACE_BEGIN(Grid);
 
       virtual void deriv(const GaugeField &U,GaugeField & dSdU) {
 
-	const int n_f  = PowerNegHalf.poles.size();
-	const int n_pv = PowerQuarter.poles.size();
+	const int n_f  = MDPowerNegHalf.poles.size();
+	const int n_pv = MDPowerQuarter.poles.size();
 
 	std::vector<FermionField> MpvPhi_k     (n_pv,NumOp.FermionGrid());
 	std::vector<FermionField> MpvMfMpvPhi_k(n_pv,NumOp.FermionGrid());
@@ -224,8 +230,8 @@ NAMESPACE_BEGIN(Grid);
 	MdagMLinearOperator<FermionOperator<Impl> ,FermionField> MdagM(DenOp);
 	MdagMLinearOperator<FermionOperator<Impl> ,FermionField> VdagV(NumOp);
 
-	ConjugateGradientMultiShift<FermionField> msCG_V(param.MaxIter,PowerQuarter);
-	ConjugateGradientMultiShift<FermionField> msCG_M(param.MaxIter,PowerNegHalf);
+	ConjugateGradientMultiShift<FermionField> msCG_V(param.MaxIter,MDPowerQuarter);
+	ConjugateGradientMultiShift<FermionField> msCG_M(param.MaxIter,MDPowerNegHalf);
 
 	msCG_V(VdagV,Phi,MpvPhi_k,MpvPhi);
 	msCG_M(MdagM,MpvPhi,MfMpvPhi_k,MfMpvPhi);
@@ -244,7 +250,7 @@ NAMESPACE_BEGIN(Grid);
 
 	//(1)
 	for(int k=0;k<n_f;k++){
-	  ak = PowerNegHalf.residues[k];
+	  ak = MDPowerNegHalf.residues[k];
 	  DenOp.M(MfMpvPhi_k[k],Y);
 	  DenOp.MDeriv(tmp , MfMpvPhi_k[k], Y,DaggerYes );  dSdU=dSdU+ak*tmp;
 	  DenOp.MDeriv(tmp , Y, MfMpvPhi_k[k], DaggerNo );  dSdU=dSdU+ak*tmp;
@@ -254,7 +260,7 @@ NAMESPACE_BEGIN(Grid);
 	//(3)
 	for(int k=0;k<n_pv;k++){
 
-          ak = PowerQuarter.residues[k];
+          ak = MDPowerQuarter.residues[k];
 	  
 	  NumOp.M(MpvPhi_k[k],Y);
 	  NumOp.MDeriv(tmp,MpvMfMpvPhi_k[k],Y,DaggerYes); dSdU=dSdU+ak*tmp;

Grid/qcd/action/pseudofermion/TwoFlavourEvenOddRatio.h

@@ -75,11 +75,15 @@ NAMESPACE_BEGIN(Grid);
           conformable(_NumOp.GaugeRedBlackGrid(), _DenOp.GaugeRedBlackGrid());
         };
 
-      virtual std::string action_name(){return "TwoFlavourEvenOddRatioPseudoFermionAction";}
+      virtual std::string action_name(){
+	std::stringstream sstream;
+	sstream<<"TwoFlavourEvenOddRatioPseudoFermionAction det("<<DenOp.Mass()<<") / det("<<NumOp.Mass()<<")";
+	return sstream.str();
+      }
 
       virtual std::string LogParameters(){
 	std::stringstream sstream;
-	sstream << GridLogMessage << "["<<action_name()<<"] has no parameters" << std::endl;
+	sstream<< GridLogMessage << "["<<action_name()<<"] -- No further parameters "<<std::endl;
 	return sstream.str();
       } 
 

Grid/qcd/action/pseudofermion/TwoFlavourRatioEO4DPseudoFermion.h

@@ -0,0 +1,203 @@
+/*************************************************************************************
+
+    Grid physics library, www.github.com/paboyle/Grid 
+
+    Source file: ./lib/qcd/action/pseudofermion/TwoFlavourRatio.h
+
+    Copyright (C) 2015
+
+Author: Peter Boyle <paboyle@ph.ed.ac.uk>
+Author: Peter Boyle <peterboyle@Peters-MacBook-Pro-2.local>
+Author: paboyle <paboyle@ph.ed.ac.uk>
+
+    This program is free software; you can redistribute it and/or modify
+    it under the terms of the GNU General Public License as published by
+    the Free Software Foundation; either version 2 of the License, or
+    (at your option) any later version.
+
+    This program is distributed in the hope that it will be useful,
+    but WITHOUT ANY WARRANTY; without even the implied warranty of
+    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+    GNU General Public License for more details.
+
+    You should have received a copy of the GNU General Public License along
+    with this program; if not, write to the Free Software Foundation, Inc.,
+    51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
+
+    See the full license in the file "LICENSE" in the top level distribution directory
+*************************************************************************************/
+/*  END LEGAL */
+#pragma once
+
+NAMESPACE_BEGIN(Grid);
+
+///////////////////////////////////////
+// Two flavour ratio
+///////////////////////////////////////
+template<class Impl>
+class TwoFlavourRatioEO4DPseudoFermionAction : public Action<typename Impl::GaugeField> {
+public:
+  INHERIT_IMPL_TYPES(Impl);
+
+private:
+  typedef FermionOperator<Impl> FermOp;
+  FermionOperator<Impl> & NumOp;// the basic operator
+  FermionOperator<Impl> & DenOp;// the basic operator
+
+  OperatorFunction<FermionField> &DerivativeSolver;
+  OperatorFunction<FermionField> &DerivativeDagSolver;
+  OperatorFunction<FermionField> &ActionSolver;
+  OperatorFunction<FermionField> &HeatbathSolver;
+
+  FermionField phi4; // the pseudo fermion field for this trajectory
+
+public:
+  TwoFlavourRatioEO4DPseudoFermionAction(FermionOperator<Impl>  &_NumOp, 
+					 FermionOperator<Impl>  &_DenOp, 
+					 OperatorFunction<FermionField> & DS,
+					 OperatorFunction<FermionField> & AS ) : 
+    TwoFlavourRatioEO4DPseudoFermionAction(_NumOp,_DenOp, DS,DS,AS,AS) {};
+  TwoFlavourRatioEO4DPseudoFermionAction(FermionOperator<Impl>  &_NumOp, 
+					 FermionOperator<Impl>  &_DenOp, 
+					 OperatorFunction<FermionField> & DS,
+					 OperatorFunction<FermionField> & DDS,
+					 OperatorFunction<FermionField> & AS,
+					 OperatorFunction<FermionField> & HS
+				       ) : NumOp(_NumOp),
+					   DenOp(_DenOp),
+					   DerivativeSolver(DS),
+					   DerivativeDagSolver(DDS),
+					   ActionSolver(AS),
+					   HeatbathSolver(HS),
+					   phi4(_NumOp.GaugeGrid())
+  {};
+      
+  virtual std::string action_name(){return "TwoFlavourRatioEO4DPseudoFermionAction";}
+
+  virtual std::string LogParameters(){
+    std::stringstream sstream;
+    sstream << GridLogMessage << "["<<action_name()<<"] has no parameters" << std::endl;
+    return sstream.str();
+  }  
+      
+  virtual void refresh(const GaugeField &U, GridSerialRNG &sRNG, GridParallelRNG& pRNG) {
+
+    // P(phi) = e^{- phi^dag (V^dag M^-dag)_11  (M^-1 V)_11 phi}
+    //
+    // NumOp == V
+    // DenOp == M
+    //
+    // Take phi = (V^{-1} M)_11 eta  ; eta = (M^{-1} V)_11 Phi
+    //
+    // P(eta) = e^{- eta^dag eta}
+    //
+    // e^{x^2/2 sig^2} => sig^2 = 0.5.
+    // 
+    // So eta should be of width sig = 1/sqrt(2) and must multiply by 0.707....
+    //
+    RealD scale = std::sqrt(0.5);
+
+    FermionField eta4(NumOp.GaugeGrid());
+    FermionField eta5(NumOp.FermionGrid());
+    FermionField tmp(NumOp.FermionGrid());
+    FermionField phi5(NumOp.FermionGrid());
+
+    gaussian(pRNG,eta4);
+    NumOp.ImportFourDimPseudoFermion(eta4,eta5);
+    NumOp.ImportGauge(U);
+    DenOp.ImportGauge(U);
+
+    SchurRedBlackDiagMooeeSolve<FermionField> PrecSolve(HeatbathSolver);
+
+    DenOp.M(eta5,tmp);               // M eta
+    PrecSolve(NumOp,tmp,phi5);  // phi = V^-1 M eta
+    phi5=phi5*scale;
+    std::cout << GridLogMessage << "4d pf refresh "<< norm2(phi5)<<"\n";
+    // Project to 4d
+    NumOp.ExportFourDimPseudoFermion(phi5,phi4);
+      
+  };
+
+  //////////////////////////////////////////////////////
+  // S = phi^dag (V^dag M^-dag)_11  (M^-1 V)_11 phi
+  //////////////////////////////////////////////////////
+  virtual RealD S(const GaugeField &U) {
+
+    NumOp.ImportGauge(U);
+    DenOp.ImportGauge(U);
+
+    FermionField Y4(NumOp.GaugeGrid());
+    FermionField X(NumOp.FermionGrid());
+    FermionField Y(NumOp.FermionGrid());
+    FermionField phi5(NumOp.FermionGrid());
+	
+    MdagMLinearOperator<FermionOperator<Impl> ,FermionField> MdagMOp(DenOp);
+    SchurRedBlackDiagMooeeSolve<FermionField> PrecSolve(ActionSolver);
+
+    NumOp.ImportFourDimPseudoFermion(phi4,phi5);
+    NumOp.M(phi5,X);              // X= V phi
+    PrecSolve(DenOp,X,Y);    // Y= (MdagM)^-1 Mdag Vdag phi = M^-1 V phi
+    NumOp.ExportFourDimPseudoFermion(Y,Y4);
+
+    RealD action = norm2(Y4);
+
+    return action;
+  };
+
+  //////////////////////////////////////////////////////
+  // dS/du = 2 Re phi^dag (V^dag M^-dag)_11  (M^-1 d V)_11  phi
+  //       - 2 Re phi^dag (dV^dag M^-dag)_11  (M^-1 dM M^-1 V)_11  phi
+  //////////////////////////////////////////////////////
+  virtual void deriv(const GaugeField &U,GaugeField & dSdU) {
+
+    NumOp.ImportGauge(U);
+    DenOp.ImportGauge(U);
+
+    FermionField  X(NumOp.FermionGrid());
+    FermionField  Y(NumOp.FermionGrid());
+    FermionField       phi(NumOp.FermionGrid());
+    FermionField      Vphi(NumOp.FermionGrid());
+    FermionField  MinvVphi(NumOp.FermionGrid());
+    FermionField      tmp4(NumOp.GaugeGrid());
+    FermionField  MdagInvMinvVphi(NumOp.FermionGrid());
+
+    GaugeField   force(NumOp.GaugeGrid());	
+
+    //Y=V phi
+    //X = (Mdag V phi
+    //Y = (Mdag M)^-1 Mdag V phi = M^-1 V Phi
+    NumOp.ImportFourDimPseudoFermion(phi4,phi);
+    NumOp.M(phi,Vphi);               //  V phi
+    SchurRedBlackDiagMooeeSolve<FermionField> PrecSolve(DerivativeSolver);
+    PrecSolve(DenOp,Vphi,MinvVphi);// M^-1 V phi
+    std::cout << GridLogMessage << "4d deriv solve "<< norm2(MinvVphi)<<"\n";
+
+    // Projects onto the physical space and back
+    NumOp.ExportFourDimPseudoFermion(MinvVphi,tmp4);
+    NumOp.ImportFourDimPseudoFermion(tmp4,Y);
+
+    SchurRedBlackDiagMooeeDagSolve<FermionField> PrecDagSolve(DerivativeDagSolver);
+    // X = proj M^-dag V phi
+    // Need an adjoint solve
+    PrecDagSolve(DenOp,Y,MdagInvMinvVphi);
+    std::cout << GridLogMessage << "4d deriv solve dag "<< norm2(MdagInvMinvVphi)<<"\n";
+    
+    // phi^dag (Vdag Mdag^-1) (M^-1 dV)  phi
+    NumOp.MDeriv(force ,MdagInvMinvVphi , phi, DaggerNo );  dSdU=force;
+  
+    // phi^dag (dVdag Mdag^-1) (M^-1 V)  phi
+    NumOp.MDeriv(force , phi, MdagInvMinvVphi ,DaggerYes  );  dSdU=dSdU+force;
+
+    //    - 2 Re phi^dag (dV^dag M^-dag)_11  (M^-1 dM M^-1 V)_11  phi
+    DenOp.MDeriv(force,MdagInvMinvVphi,MinvVphi,DaggerNo);   dSdU=dSdU-force;
+    DenOp.MDeriv(force,MinvVphi,MdagInvMinvVphi,DaggerYes);  dSdU=dSdU-force;
+
+    dSdU *= -1.0; 
+    //dSdU = - Ta(dSdU);
+    
+  };
+};
+
+NAMESPACE_END(Grid);
+
+

Grid/qcd/gparity/Gparity.h

@@ -0,0 +1,6 @@
+#ifndef GRID_GPARITY_H_
+#define GRID_GPARITY_H_
+
+#include<Grid/qcd/gparity/GparityFlavour.h>
+
+#endif

Grid/qcd/gparity/GparityFlavour.cc

@@ -0,0 +1,34 @@
+#include <Grid/Grid.h>
+
+NAMESPACE_BEGIN(Grid);
+
+const std::array<const GparityFlavour, 3> GparityFlavour::sigma_mu = {{
+    GparityFlavour(GparityFlavour::Algebra::SigmaX),
+    GparityFlavour(GparityFlavour::Algebra::SigmaY),
+    GparityFlavour(GparityFlavour::Algebra::SigmaZ)
+    }};
+
+const std::array<const GparityFlavour, 6> GparityFlavour::sigma_all = {{
+  GparityFlavour(GparityFlavour::Algebra::Identity),
+  GparityFlavour(GparityFlavour::Algebra::SigmaX),
+  GparityFlavour(GparityFlavour::Algebra::SigmaY),
+  GparityFlavour(GparityFlavour::Algebra::SigmaZ),
+  GparityFlavour(GparityFlavour::Algebra::ProjPlus),
+  GparityFlavour(GparityFlavour::Algebra::ProjMinus)
+}};
+
+const std::array<const char *, GparityFlavour::nSigma> GparityFlavour::name = {{
+    "SigmaX",
+    "MinusSigmaX",
+    "SigmaY",
+    "MinusSigmaY",
+    "SigmaZ",
+    "MinusSigmaZ",
+    "Identity",
+    "MinusIdentity",
+    "ProjPlus",
+    "MinusProjPlus",
+    "ProjMinus",
+    "MinusProjMinus"}};
+
+NAMESPACE_END(Grid);

Grid/qcd/gparity/GparityFlavour.h

@@ -0,0 +1,475 @@
+#ifndef GRID_QCD_GPARITY_FLAVOUR_H
+#define GRID_QCD_GPARITY_FLAVOUR_H
+
+//Support for flavour-matrix operations acting on the G-parity flavour index
+
+#include <array>
+
+NAMESPACE_BEGIN(Grid);
+
+class GparityFlavour {
+  public:
+    GRID_SERIALIZABLE_ENUM(Algebra, undef,
+                           SigmaX, 0,
+			   MinusSigmaX, 1,
+                           SigmaY, 2,
+			   MinusSigmaY, 3,
+                           SigmaZ, 4,
+			   MinusSigmaZ, 5,
+			   Identity, 6,
+			   MinusIdentity, 7,
+			   ProjPlus, 8,
+			   MinusProjPlus, 9,
+			   ProjMinus, 10,
+			   MinusProjMinus, 11
+			   );
+    static constexpr unsigned int nSigma = 12;
+    static const std::array<const char *, nSigma>                name;
+    static const std::array<const GparityFlavour, 3>             sigma_mu;
+    static const std::array<const GparityFlavour, 6>            sigma_all;
+    Algebra                                                      g;
+  public:
+  accelerator GparityFlavour(Algebra initg): g(initg) {}  
+};
+
+
+
+// 0 1  x   vector
+// 1 0
+template<class vtype>
+accelerator_inline void multFlavourSigmaX(iVector<vtype, Ngp> &ret, const iVector<vtype, Ngp> &rhs)
+{
+  ret(0) = rhs(1);
+  ret(1) = rhs(0);
+};
+template<class vtype>
+accelerator_inline void lmultFlavourSigmaX(iMatrix<vtype, Ngp> &ret, const iMatrix<vtype, Ngp> &rhs)
+{
+  ret(0,0) = rhs(1,0);
+  ret(0,1) = rhs(1,1);
+  ret(1,0) = rhs(0,0);
+  ret(1,1) = rhs(0,1);
+};
+template<class vtype>
+accelerator_inline void rmultFlavourSigmaX(iMatrix<vtype, Ngp> &ret, const iMatrix<vtype, Ngp> &rhs)
+{
+  ret(0,0) = rhs(0,1);
+  ret(0,1) = rhs(0,0);
+  ret(1,0) = rhs(1,1);
+  ret(1,1) = rhs(1,0);
+};
+
+
+template<class vtype>
+accelerator_inline void multFlavourMinusSigmaX(iVector<vtype, Ngp> &ret, const iVector<vtype, Ngp> &rhs)
+{
+  ret(0) = -rhs(1);
+  ret(1) = -rhs(0);
+};
+template<class vtype>
+accelerator_inline void lmultFlavourMinusSigmaX(iMatrix<vtype, Ngp> &ret, const iMatrix<vtype, Ngp> &rhs)
+{
+  ret(0,0) = -rhs(1,0);
+  ret(0,1) = -rhs(1,1);
+  ret(1,0) = -rhs(0,0);
+  ret(1,1) = -rhs(0,1);
+};
+template<class vtype>
+accelerator_inline void rmultFlavourMinusSigmaX(iMatrix<vtype, Ngp> &ret, const iMatrix<vtype, Ngp> &rhs)
+{
+  ret(0,0) = -rhs(0,1);
+  ret(0,1) = -rhs(0,0);
+  ret(1,0) = -rhs(1,1);
+  ret(1,1) = -rhs(1,0);
+};
+
+
+
+
+
+// 0 -i  x   vector
+// i 0
+template<class vtype>
+accelerator_inline void multFlavourSigmaY(iVector<vtype, Ngp> &ret, const iVector<vtype, Ngp> &rhs)
+{
+  ret(0) = timesMinusI(rhs(1));
+  ret(1) = timesI(rhs(0));
+};
+template<class vtype>
+accelerator_inline void lmultFlavourSigmaY(iMatrix<vtype, Ngp> &ret, const iMatrix<vtype, Ngp> &rhs)
+{
+  ret(0,0) = timesMinusI(rhs(1,0));
+  ret(0,1) = timesMinusI(rhs(1,1));
+  ret(1,0) = timesI(rhs(0,0));
+  ret(1,1) = timesI(rhs(0,1));
+};
+template<class vtype>
+accelerator_inline void rmultFlavourSigmaY(iMatrix<vtype, Ngp> &ret, const iMatrix<vtype, Ngp> &rhs)
+{
+  ret(0,0) = timesI(rhs(0,1));
+  ret(0,1) = timesMinusI(rhs(0,0));
+  ret(1,0) = timesI(rhs(1,1));
+  ret(1,1) = timesMinusI(rhs(1,0));
+};
+
+template<class vtype>
+accelerator_inline void multFlavourMinusSigmaY(iVector<vtype, Ngp> &ret, const iVector<vtype, Ngp> &rhs)
+{
+  ret(0) = timesI(rhs(1));
+  ret(1) = timesMinusI(rhs(0));
+};
+template<class vtype>
+accelerator_inline void lmultFlavourMinusSigmaY(iMatrix<vtype, Ngp> &ret, const iMatrix<vtype, Ngp> &rhs)
+{
+  ret(0,0) = timesI(rhs(1,0));
+  ret(0,1) = timesI(rhs(1,1));
+  ret(1,0) = timesMinusI(rhs(0,0));
+  ret(1,1) = timesMinusI(rhs(0,1));
+};
+template<class vtype>
+accelerator_inline void rmultFlavourMinusSigmaY(iMatrix<vtype, Ngp> &ret, const iMatrix<vtype, Ngp> &rhs)
+{
+  ret(0,0) = timesMinusI(rhs(0,1));
+  ret(0,1) = timesI(rhs(0,0));
+  ret(1,0) = timesMinusI(rhs(1,1));
+  ret(1,1) = timesI(rhs(1,0));
+};
+
+
+
+
+
+// 1 0  x   vector
+// 0 -1
+template<class vtype>
+accelerator_inline void multFlavourSigmaZ(iVector<vtype, Ngp> &ret, const iVector<vtype, Ngp> &rhs)
+{
+  ret(0) = rhs(0);
+  ret(1) = -rhs(1);
+};
+template<class vtype>
+accelerator_inline void lmultFlavourSigmaZ(iMatrix<vtype, Ngp> &ret, const iMatrix<vtype, Ngp> &rhs)
+{
+  ret(0,0) = rhs(0,0);
+  ret(0,1) = rhs(0,1);
+  ret(1,0) = -rhs(1,0);
+  ret(1,1) = -rhs(1,1);
+};
+template<class vtype>
+accelerator_inline void rmultFlavourSigmaZ(iMatrix<vtype, Ngp> &ret, const iMatrix<vtype, Ngp> &rhs)
+{
+  ret(0,0) = rhs(0,0);
+  ret(0,1) = -rhs(0,1);
+  ret(1,0) = rhs(1,0);
+  ret(1,1) = -rhs(1,1);
+};
+
+
+template<class vtype>
+accelerator_inline void multFlavourMinusSigmaZ(iVector<vtype, Ngp> &ret, const iVector<vtype, Ngp> &rhs)
+{
+  ret(0) = -rhs(0);
+  ret(1) = rhs(1);
+};
+template<class vtype>
+accelerator_inline void lmultFlavourMinusSigmaZ(iMatrix<vtype, Ngp> &ret, const iMatrix<vtype, Ngp> &rhs)
+{
+  ret(0,0) = -rhs(0,0);
+  ret(0,1) = -rhs(0,1);
+  ret(1,0) = rhs(1,0);
+  ret(1,1) = rhs(1,1);
+};
+template<class vtype>
+accelerator_inline void rmultFlavourMinusSigmaZ(iMatrix<vtype, Ngp> &ret, const iMatrix<vtype, Ngp> &rhs)
+{
+  ret(0,0) = -rhs(0,0);
+  ret(0,1) = rhs(0,1);
+  ret(1,0) = -rhs(1,0);
+  ret(1,1) = rhs(1,1);
+};
+
+
+
+
+
+
+template<class vtype>
+accelerator_inline void multFlavourIdentity(iVector<vtype, Ngp> &ret, const iVector<vtype, Ngp> &rhs)
+{
+  ret(0) = rhs(0);
+  ret(1) = rhs(1);
+};
+template<class vtype>
+accelerator_inline void lmultFlavourIdentity(iMatrix<vtype, Ngp> &ret, const iMatrix<vtype, Ngp> &rhs)
+{
+  ret(0,0) = rhs(0,0);
+  ret(0,1) = rhs(0,1);
+  ret(1,0) = rhs(1,0);
+  ret(1,1) = rhs(1,1);
+};
+template<class vtype>
+accelerator_inline void rmultFlavourIdentity(iMatrix<vtype, Ngp> &ret, const iMatrix<vtype, Ngp> &rhs)
+{
+  ret(0,0) = rhs(0,0);
+  ret(0,1) = rhs(0,1);
+  ret(1,0) = rhs(1,0);
+  ret(1,1) = rhs(1,1);
+};
+
+template<class vtype>
+accelerator_inline void multFlavourMinusIdentity(iVector<vtype, Ngp> &ret, const iVector<vtype, Ngp> &rhs)
+{
+  ret(0) = -rhs(0);
+  ret(1) = -rhs(1);
+};
+template<class vtype>
+accelerator_inline void lmultFlavourMinusIdentity(iMatrix<vtype, Ngp> &ret, const iMatrix<vtype, Ngp> &rhs)
+{
+  ret(0,0) = -rhs(0,0);
+  ret(0,1) = -rhs(0,1);
+  ret(1,0) = -rhs(1,0);
+  ret(1,1) = -rhs(1,1);
+};
+template<class vtype>
+accelerator_inline void rmultFlavourMinusIdentity(iMatrix<vtype, Ngp> &ret, const iMatrix<vtype, Ngp> &rhs)
+{
+  ret(0,0) = -rhs(0,0);
+  ret(0,1) = -rhs(0,1);
+  ret(1,0) = -rhs(1,0);
+  ret(1,1) = -rhs(1,1);
+};
+
+
+
+
+
+//G-parity flavour projection 1/2(1+\sigma_2)
+//1 -i
+//i  1
+template<class vtype>
+accelerator_inline void multFlavourProjPlus(iVector<vtype, Ngp> &ret, const iVector<vtype, Ngp> &rhs)
+{
+  ret(0) = 0.5*rhs(0) + 0.5*timesMinusI(rhs(1));
+  ret(1) = 0.5*timesI(rhs(0)) + 0.5*rhs(1);
+};
+template<class vtype>
+accelerator_inline void lmultFlavourProjPlus(iMatrix<vtype, Ngp> &ret, const iMatrix<vtype, Ngp> &rhs)
+{
+  ret(0,0) = 0.5*rhs(0,0) + 0.5*timesMinusI(rhs(1,0));
+  ret(0,1) = 0.5*rhs(0,1) + 0.5*timesMinusI(rhs(1,1));
+  ret(1,0) = 0.5*timesI(rhs(0,0)) + 0.5*rhs(1,0);
+  ret(1,1) = 0.5*timesI(rhs(0,1)) + 0.5*rhs(1,1);
+};
+template<class vtype>
+accelerator_inline void rmultFlavourProjPlus(iMatrix<vtype, Ngp> &ret, const iMatrix<vtype, Ngp> &rhs)
+{
+  ret(0,0) = 0.5*rhs(0,0) + 0.5*timesI(rhs(0,1));
+  ret(0,1) = 0.5*timesMinusI(rhs(0,0)) + 0.5*rhs(0,1);
+  ret(1,0) = 0.5*rhs(1,0) + 0.5*timesI(rhs(1,1));
+  ret(1,1) = 0.5*timesMinusI(rhs(1,0)) + 0.5*rhs(1,1);
+};
+
+
+template<class vtype>
+accelerator_inline void multFlavourMinusProjPlus(iVector<vtype, Ngp> &ret, const iVector<vtype, Ngp> &rhs)
+{
+  ret(0) = -0.5*rhs(0) + 0.5*timesI(rhs(1));
+  ret(1) = 0.5*timesMinusI(rhs(0)) - 0.5*rhs(1);
+};
+template<class vtype>
+accelerator_inline void lmultFlavourMinusProjPlus(iMatrix<vtype, Ngp> &ret, const iMatrix<vtype, Ngp> &rhs)
+{
+  ret(0,0) = -0.5*rhs(0,0) + 0.5*timesI(rhs(1,0));
+  ret(0,1) = -0.5*rhs(0,1) + 0.5*timesI(rhs(1,1));
+  ret(1,0) = 0.5*timesMinusI(rhs(0,0)) - 0.5*rhs(1,0);
+  ret(1,1) = 0.5*timesMinusI(rhs(0,1)) - 0.5*rhs(1,1);
+};
+template<class vtype>
+accelerator_inline void rmultFlavourMinusProjPlus(iMatrix<vtype, Ngp> &ret, const iMatrix<vtype, Ngp> &rhs)
+{
+  ret(0,0) = -0.5*rhs(0,0) + 0.5*timesMinusI(rhs(0,1));
+  ret(0,1) = 0.5*timesI(rhs(0,0)) - 0.5*rhs(0,1);
+  ret(1,0) = -0.5*rhs(1,0) + 0.5*timesMinusI(rhs(1,1));
+  ret(1,1) = 0.5*timesI(rhs(1,0)) - 0.5*rhs(1,1);
+};
+
+
+
+
+
+//G-parity flavour projection 1/2(1-\sigma_2)
+//1 i
+//-i  1
+template<class vtype>
+accelerator_inline void multFlavourProjMinus(iVector<vtype, Ngp> &ret, const iVector<vtype, Ngp> &rhs)
+{
+  ret(0) = 0.5*rhs(0) + 0.5*timesI(rhs(1));
+  ret(1) = 0.5*timesMinusI(rhs(0)) + 0.5*rhs(1);
+};
+template<class vtype>
+accelerator_inline void lmultFlavourProjMinus(iMatrix<vtype, Ngp> &ret, const iMatrix<vtype, Ngp> &rhs)
+{
+  ret(0,0) = 0.5*rhs(0,0) + 0.5*timesI(rhs(1,0));
+  ret(0,1) = 0.5*rhs(0,1) + 0.5*timesI(rhs(1,1));
+  ret(1,0) = 0.5*timesMinusI(rhs(0,0)) + 0.5*rhs(1,0);
+  ret(1,1) = 0.5*timesMinusI(rhs(0,1)) + 0.5*rhs(1,1);
+};
+template<class vtype>
+accelerator_inline void rmultFlavourProjMinus(iMatrix<vtype, Ngp> &ret, const iMatrix<vtype, Ngp> &rhs)
+{
+  ret(0,0) = 0.5*rhs(0,0) + 0.5*timesMinusI(rhs(0,1));
+  ret(0,1) = 0.5*timesI(rhs(0,0)) + 0.5*rhs(0,1);
+  ret(1,0) = 0.5*rhs(1,0) + 0.5*timesMinusI(rhs(1,1));
+  ret(1,1) = 0.5*timesI(rhs(1,0)) + 0.5*rhs(1,1);
+};
+
+
+template<class vtype>
+accelerator_inline void multFlavourMinusProjMinus(iVector<vtype, Ngp> &ret, const iVector<vtype, Ngp> &rhs)
+{
+  ret(0) = -0.5*rhs(0) + 0.5*timesMinusI(rhs(1));
+  ret(1) = 0.5*timesI(rhs(0)) - 0.5*rhs(1);
+};
+template<class vtype>
+accelerator_inline void lmultFlavourMinusProjMinus(iMatrix<vtype, Ngp> &ret, const iMatrix<vtype, Ngp> &rhs)
+{
+  ret(0,0) = -0.5*rhs(0,0) + 0.5*timesMinusI(rhs(1,0));
+  ret(0,1) = -0.5*rhs(0,1) + 0.5*timesMinusI(rhs(1,1));
+  ret(1,0) = 0.5*timesI(rhs(0,0)) - 0.5*rhs(1,0);
+  ret(1,1) = 0.5*timesI(rhs(0,1)) - 0.5*rhs(1,1);
+};
+template<class vtype>
+accelerator_inline void rmultFlavourMinusProjMinus(iMatrix<vtype, Ngp> &ret, const iMatrix<vtype, Ngp> &rhs)
+{
+  ret(0,0) = -0.5*rhs(0,0) + 0.5*timesI(rhs(0,1));
+  ret(0,1) = 0.5*timesMinusI(rhs(0,0)) - 0.5*rhs(0,1);
+  ret(1,0) = -0.5*rhs(1,0) + 0.5*timesI(rhs(1,1));
+  ret(1,1) = 0.5*timesMinusI(rhs(1,0)) - 0.5*rhs(1,1);
+};
+
+
+
+
+
+
+
+
+
+
+template<class vtype> 
+accelerator_inline auto operator*(const GparityFlavour &G, const iVector<vtype, Ngp> &arg)
+->typename std::enable_if<matchGridTensorIndex<iVector<vtype, Ngp>, GparityFlavourTensorIndex>::value, iVector<vtype, Ngp>>::type
+{
+  iVector<vtype, Ngp> ret;
+
+  switch (G.g) 
+  {
+  case GparityFlavour::Algebra::SigmaX:
+    multFlavourSigmaX(ret, arg); break;
+  case GparityFlavour::Algebra::MinusSigmaX:
+    multFlavourMinusSigmaX(ret, arg); break;
+  case GparityFlavour::Algebra::SigmaY:
+    multFlavourSigmaY(ret, arg); break;
+  case GparityFlavour::Algebra::MinusSigmaY:
+    multFlavourMinusSigmaY(ret, arg); break;
+  case GparityFlavour::Algebra::SigmaZ:
+    multFlavourSigmaZ(ret, arg); break;
+  case GparityFlavour::Algebra::MinusSigmaZ:
+    multFlavourMinusSigmaZ(ret, arg); break;
+  case GparityFlavour::Algebra::Identity:
+    multFlavourIdentity(ret, arg); break;
+  case GparityFlavour::Algebra::MinusIdentity:
+    multFlavourMinusIdentity(ret, arg); break;
+  case GparityFlavour::Algebra::ProjPlus:
+    multFlavourProjPlus(ret, arg); break;
+  case GparityFlavour::Algebra::MinusProjPlus:
+    multFlavourMinusProjPlus(ret, arg); break;
+  case GparityFlavour::Algebra::ProjMinus:
+    multFlavourProjMinus(ret, arg); break;
+  case GparityFlavour::Algebra::MinusProjMinus:
+    multFlavourMinusProjMinus(ret, arg); break;
+  default: assert(0);
+  }
+ 
+  return ret;
+}
+
+template<class vtype> 
+accelerator_inline auto operator*(const GparityFlavour &G, const iMatrix<vtype, Ngp> &arg)
+->typename std::enable_if<matchGridTensorIndex<iMatrix<vtype, Ngp>, GparityFlavourTensorIndex>::value, iMatrix<vtype, Ngp>>::type
+{
+  iMatrix<vtype, Ngp> ret;
+
+  switch (G.g) 
+  {
+  case GparityFlavour::Algebra::SigmaX:
+    lmultFlavourSigmaX(ret, arg); break;
+  case GparityFlavour::Algebra::MinusSigmaX:
+    lmultFlavourMinusSigmaX(ret, arg); break;
+  case GparityFlavour::Algebra::SigmaY:
+    lmultFlavourSigmaY(ret, arg); break;
+  case GparityFlavour::Algebra::MinusSigmaY:
+    lmultFlavourMinusSigmaY(ret, arg); break;
+  case GparityFlavour::Algebra::SigmaZ:
+    lmultFlavourSigmaZ(ret, arg); break;
+  case GparityFlavour::Algebra::MinusSigmaZ:
+    lmultFlavourMinusSigmaZ(ret, arg); break;
+  case GparityFlavour::Algebra::Identity:
+    lmultFlavourIdentity(ret, arg); break;
+  case GparityFlavour::Algebra::MinusIdentity:
+    lmultFlavourMinusIdentity(ret, arg); break;
+  case GparityFlavour::Algebra::ProjPlus:
+    lmultFlavourProjPlus(ret, arg); break;
+  case GparityFlavour::Algebra::MinusProjPlus:
+    lmultFlavourMinusProjPlus(ret, arg); break;
+  case GparityFlavour::Algebra::ProjMinus:
+    lmultFlavourProjMinus(ret, arg); break;
+  case GparityFlavour::Algebra::MinusProjMinus:
+    lmultFlavourMinusProjMinus(ret, arg); break;  
+  default: assert(0);
+  }
+  
+  return ret;
+}
+
+template<class vtype> 
+accelerator_inline auto operator*(const iMatrix<vtype, Ngp> &arg, const GparityFlavour &G)
+->typename std::enable_if<matchGridTensorIndex<iMatrix<vtype, Ngp>, GparityFlavourTensorIndex>::value, iMatrix<vtype, Ngp>>::type
+{
+  iMatrix<vtype, Ngp> ret;
+
+  switch (G.g) 
+  {
+  case GparityFlavour::Algebra::SigmaX:
+    rmultFlavourSigmaX(ret, arg); break;
+  case GparityFlavour::Algebra::MinusSigmaX:
+    rmultFlavourMinusSigmaX(ret, arg); break;
+  case GparityFlavour::Algebra::SigmaY:
+    rmultFlavourSigmaY(ret, arg); break;
+  case GparityFlavour::Algebra::MinusSigmaY:
+    rmultFlavourMinusSigmaY(ret, arg); break;
+  case GparityFlavour::Algebra::SigmaZ:
+    rmultFlavourSigmaZ(ret, arg); break;
+  case GparityFlavour::Algebra::MinusSigmaZ:
+    rmultFlavourMinusSigmaZ(ret, arg); break;
+  case GparityFlavour::Algebra::Identity:
+    rmultFlavourIdentity(ret, arg); break;
+  case GparityFlavour::Algebra::MinusIdentity:
+    rmultFlavourMinusIdentity(ret, arg); break;
+  case GparityFlavour::Algebra::ProjPlus:
+    rmultFlavourProjPlus(ret, arg); break;
+  case GparityFlavour::Algebra::MinusProjPlus:
+    rmultFlavourMinusProjPlus(ret, arg); break;
+  case GparityFlavour::Algebra::ProjMinus:
+    rmultFlavourProjMinus(ret, arg); break;
+  case GparityFlavour::Algebra::MinusProjMinus:
+    rmultFlavourMinusProjMinus(ret, arg); break;
+  default: assert(0);
+  }
+
+  return ret;
+}
+
+NAMESPACE_END(Grid);
+
+#endif // include guard

Grid/qcd/hmc/GenericHMCrunner.h

@@ -129,18 +129,10 @@ public:
     Runner(S);
   }
 
-  //////////////////////////////////////////////////////////////////
-
-private:
-  template <class SmearingPolicy>
-  void Runner(SmearingPolicy &Smearing) {
-    auto UGrid = Resources.GetCartesian();
-    Resources.AddRNGs();
-    Field U(UGrid);
-
-    // Can move this outside?
-    typedef IntegratorType<SmearingPolicy> TheIntegrator;
-    TheIntegrator MDynamics(UGrid, Parameters.MD, TheAction, Smearing);
+  //Use the checkpointer to initialize the RNGs and the gauge field, writing the resulting gauge field into U.
+  //This is called automatically by Run but may be useful elsewhere, e.g. for integrator tuning experiments
+  void initializeGaugeFieldAndRNGs(Field &U){
+    if(!Resources.haveRNGs()) Resources.AddRNGs();
 
     if (Parameters.StartingType == "HotStart") {
       // Hot start
@@ -167,6 +159,25 @@ private:
 	<< "Valid [HotStart, ColdStart, TepidStart, CheckpointStart]\n";
       exit(1);
     }
+  }
+
+
+
+  //////////////////////////////////////////////////////////////////
+
+private:
+  template <class SmearingPolicy>
+  void Runner(SmearingPolicy &Smearing) {
+    auto UGrid = Resources.GetCartesian();
+    Field U(UGrid);
+
+    initializeGaugeFieldAndRNGs(U);
+
+    typedef IntegratorType<SmearingPolicy> TheIntegrator;
+    TheIntegrator MDynamics(UGrid, Parameters.MD, TheAction, Smearing);
+
+    // Sets the momentum filter
+    MDynamics.setMomentumFilter(*(Resources.GetMomentumFilter()));
 
     Smearing.set_Field(U);
 

Grid/qcd/hmc/HMC.h

@@ -34,6 +34,7 @@ directory
 			    * @brief Classes for Hybrid Monte Carlo update
 			    *
 			    * @author Guido Cossu
+			    * @author Peter Boyle
 			    */
 			   //--------------------------------------------------------------------
 #pragma once
@@ -115,22 +116,17 @@ private:
 
     random(sRNG, rn_test);
 
-    std::cout << GridLogMessage
-              << "--------------------------------------------------\n";
-    std::cout << GridLogMessage << "exp(-dH) = " << prob
-              << "  Random = " << rn_test << "\n";
-    std::cout << GridLogMessage
-              << "Acc. Probability = " << ((prob < 1.0) ? prob : 1.0) << "\n";
+    std::cout << GridLogHMC << "--------------------------------------------------\n";
+    std::cout << GridLogHMC << "exp(-dH) = " << prob << "  Random = " << rn_test << "\n";
+    std::cout << GridLogHMC << "Acc. Probability = " << ((prob < 1.0) ? prob : 1.0) << "\n";
 
     if ((prob > 1.0) || (rn_test <= prob)) {  // accepted
-      std::cout << GridLogMessage << "Metropolis_test -- ACCEPTED\n";
-      std::cout << GridLogMessage
-                << "--------------------------------------------------\n";
+      std::cout << GridLogHMC << "Metropolis_test -- ACCEPTED\n";
+      std::cout << GridLogHMC << "--------------------------------------------------\n";
       return true;
     } else {  // rejected
-      std::cout << GridLogMessage << "Metropolis_test -- REJECTED\n";
-      std::cout << GridLogMessage
-                << "--------------------------------------------------\n";
+      std::cout << GridLogHMC << "Metropolis_test -- REJECTED\n";
+      std::cout << GridLogHMC << "--------------------------------------------------\n";
       return false;
     }
   }
@@ -139,18 +135,67 @@ private:
   // Evolution
   /////////////////////////////////////////////////////////
   RealD evolve_hmc_step(Field &U) {
-    TheIntegrator.refresh(U, sRNG, pRNG);  // set U and initialize P and phi's
 
-    RealD H0 = TheIntegrator.S(U);  // initial state action
+    GridBase *Grid = U.Grid();
+
+    //////////////////////////////////////////////////////////////////////////////////////////////////////
+    // Mainly for DDHMC perform a random translation of U modulo volume
+    //////////////////////////////////////////////////////////////////////////////////////////////////////
+    std::cout << GridLogMessage << "--------------------------------------------------\n";
+    std::cout << GridLogMessage << "Random shifting gauge field by [";
+    for(int d=0;d<Grid->Nd();d++) {
+
+      int L = Grid->GlobalDimensions()[d];
+
+      RealD rn_uniform;  random(sRNG, rn_uniform);
+
+      int shift = (int) (rn_uniform*L);
+
+      std::cout << shift;
+      if(d<Grid->Nd()-1) std::cout <<",";
+      else               std::cout <<"]\n";
+      
+      U = Cshift(U,d,shift);
+    }
+    std::cout << GridLogMessage << "--------------------------------------------------\n";
+
+    TheIntegrator.reset_timer();
+    
+    //////////////////////////////////////////////////////////////////////////////////////////////////////
+    // set U and initialize P and phi's
+    //////////////////////////////////////////////////////////////////////////////////////////////////////
+    std::cout << GridLogMessage << "--------------------------------------------------\n";
+    std::cout << GridLogMessage << "Refresh momenta and pseudofermions";
+    TheIntegrator.refresh(U, sRNG, pRNG);  
+    std::cout << GridLogMessage << "--------------------------------------------------\n";
+
+    //////////////////////////////////////////////////////////////////////////////////////////////////////
+    // initial state action
+    //////////////////////////////////////////////////////////////////////////////////////////////////////
+    std::cout << GridLogMessage << "--------------------------------------------------\n";
+    std::cout << GridLogMessage << "Compute initial action";
+    RealD H0 = TheIntegrator.S(U);  
+    std::cout << GridLogMessage << "--------------------------------------------------\n";
 
     std::streamsize current_precision = std::cout.precision();
     std::cout.precision(15);
-    std::cout << GridLogMessage << "Total H before trajectory = " << H0 << "\n";
+    std::cout << GridLogHMC << "Total H before trajectory = " << H0 << "\n";
     std::cout.precision(current_precision);
 
+    std::cout << GridLogMessage << "--------------------------------------------------\n";
+    std::cout << GridLogMessage << " Molecular Dynamics evolution ";
     TheIntegrator.integrate(U);
+    std::cout << GridLogMessage << "--------------------------------------------------\n";
+
+    //////////////////////////////////////////////////////////////////////////////////////////////////////
+    // updated state action
+    //////////////////////////////////////////////////////////////////////////////////////////////////////
+    std::cout << GridLogMessage << "--------------------------------------------------\n";
+    std::cout << GridLogMessage << "Compute final action";
+    RealD H1 = TheIntegrator.S(U);  
+    std::cout << GridLogMessage << "--------------------------------------------------\n";
+
 
-    RealD H1 = TheIntegrator.S(U);  // updated state action
     
     ///////////////////////////////////////////////////////////
     if(0){
@@ -163,18 +208,17 @@ private:
     }
     ///////////////////////////////////////////////////////////
 
-
     std::cout.precision(15);
-    std::cout << GridLogMessage << "Total H after trajectory  = " << H1
-	      << "  dH = " << H1 - H0 << "\n";
+
+    std::cout << GridLogHMC << "--------------------------------------------------\n";
+    std::cout << GridLogHMC << "Total H after trajectory  = " << H1 << "  dH = " << H1 - H0 << "\n";
+    std::cout << GridLogHMC << "--------------------------------------------------\n";
+
     std::cout.precision(current_precision);
     
     return (H1 - H0);
   }
 
-
-  
-
 public:
   /////////////////////////////////////////
   // Constructor
@@ -195,10 +239,13 @@ public:
 
     // Actual updates (evolve a copy Ucopy then copy back eventually)
     unsigned int FinalTrajectory = Params.Trajectories + Params.NoMetropolisUntil + Params.StartTrajectory;
+
     for (int traj = Params.StartTrajectory; traj < FinalTrajectory; ++traj) {
-      std::cout << GridLogMessage << "-- # Trajectory = " << traj << "\n";
+
+      std::cout << GridLogHMC << "-- # Trajectory = " << traj << "\n";
+
       if (traj < Params.StartTrajectory + Params.NoMetropolisUntil) {
-      	std::cout << GridLogMessage << "-- Thermalization" << std::endl;
+      	std::cout << GridLogHMC << "-- Thermalization" << std::endl;
       }
       
       double t0=usecond();
@@ -207,20 +254,19 @@ public:
       DeltaH = evolve_hmc_step(Ucopy);
       // Metropolis-Hastings test
       bool accept = true;
-      if (traj >= Params.StartTrajectory + Params.NoMetropolisUntil) {
+      if (Params.MetropolisTest && traj >= Params.StartTrajectory + Params.NoMetropolisUntil) {
         accept = metropolis_test(DeltaH);
       } else {
-      	std::cout << GridLogMessage << "Skipping Metropolis test" << std::endl;
+      	std::cout << GridLogHMC << "Skipping Metropolis test" << std::endl;
       }
 
       if (accept)
         Ucur = Ucopy; 
       
-     
-      
       double t1=usecond();
-      std::cout << GridLogMessage << "Total time for trajectory (s): " << (t1-t0)/1e6 << std::endl;
+      std::cout << GridLogHMC << "Total time for trajectory (s): " << (t1-t0)/1e6 << std::endl;
 
+      TheIntegrator.print_timer();
 
       for (int obs = 0; obs < Observables.size(); obs++) {
       	std::cout << GridLogDebug << "Observables # " << obs << std::endl;
@@ -228,7 +274,7 @@ public:
       	std::cout << GridLogDebug << "Observables pointer " << Observables[obs] << std::endl;
         Observables[obs]->TrajectoryComplete(traj + 1, Ucur, sRNG, pRNG);
       }
-      std::cout << GridLogMessage << ":::::::::::::::::::::::::::::::::::::::::::" << std::endl;
+      std::cout << GridLogHMC << ":::::::::::::::::::::::::::::::::::::::::::" << std::endl;
     }
   }
 

Grid/qcd/hmc/HMCResourceManager.h

@@ -72,6 +72,8 @@ class HMCResourceManager {
   typedef HMCModuleBase< BaseHmcCheckpointer<ImplementationPolicy> > CheckpointerBaseModule;
   typedef HMCModuleBase< HmcObservable<typename ImplementationPolicy::Field> > ObservableBaseModule;
   typedef ActionModuleBase< Action<typename ImplementationPolicy::Field>, GridModule > ActionBaseModule;
+  typedef typename ImplementationPolicy::Field MomentaField;
+  typedef typename ImplementationPolicy::Field Field;  
 
   // Named storage for grid pairs (std + red-black)
   std::unordered_map<std::string, GridModule> Grids;
@@ -80,6 +82,9 @@ class HMCResourceManager {
   // SmearingModule<ImplementationPolicy> Smearing;
   std::unique_ptr<CheckpointerBaseModule> CP;
 
+  // Momentum filter
+  std::unique_ptr<MomentumFilterBase<typename ImplementationPolicy::Field> > Filter;
+  
   // A vector of HmcObservable modules
   std::vector<std::unique_ptr<ObservableBaseModule> > ObservablesList;
 
@@ -90,6 +95,7 @@ class HMCResourceManager {
 
   bool have_RNG;
   bool have_CheckPointer;
+  bool have_Filter;
 
   // NOTE: operator << is not overloaded for std::vector<string> 
   // so this function is necessary
@@ -101,7 +107,7 @@ class HMCResourceManager {
 
 
 public:
-  HMCResourceManager() : have_RNG(false), have_CheckPointer(false) {}
+  HMCResourceManager() : have_RNG(false), have_CheckPointer(false), have_Filter(false) {}
 
   template <class ReaderClass, class vector_type = vComplex >
   void initialize(ReaderClass &Read){
@@ -129,6 +135,7 @@ public:
     RNGModuleParameters RNGpar(Read);
     SetRNGSeeds(RNGpar);
 
+  
     // Observables
     auto &ObsFactory = HMC_ObservablesModuleFactory<observable_string, typename ImplementationPolicy::Field, ReaderClass>::getInstance(); 
     Read.push(observable_string);// here must check if existing...
@@ -208,6 +215,16 @@ public:
     AddGrid(s, Mod);
   }
 
+  void SetMomentumFilter( MomentumFilterBase<typename ImplementationPolicy::Field> * MomFilter) {
+    assert(have_Filter==false);
+    Filter = std::unique_ptr<MomentumFilterBase<typename ImplementationPolicy::Field> >(MomFilter);
+    have_Filter = true;
+  }
+  MomentumFilterBase<typename ImplementationPolicy::Field> *GetMomentumFilter(void) {
+    if ( !have_Filter)
+      SetMomentumFilter(new MomentumFilterNone<typename ImplementationPolicy::Field>());
+    return Filter.get();
+  }
 
   GridCartesian* GetCartesian(std::string s = "") {
     if (s.empty()) s = Grids.begin()->first;
@@ -227,6 +244,9 @@ public:
   // Random number generators
   //////////////////////////////////////////////////////
   
+  //Return true if the RNG objects have been instantiated
+  bool haveRNGs() const{ return have_RNG; }
+
   void AddRNGs(std::string s = "") {
     // Couple the RNGs to the GridModule tagged by s
     // the default is the first grid registered

Grid/qcd/hmc/integrators/Integrator.h

@@ -33,7 +33,6 @@ directory
 #define INTEGRATOR_INCLUDED
 
 #include <memory>
-#include "MomentumFilter.h"
 
 NAMESPACE_BEGIN(Grid);
 
@@ -67,6 +66,7 @@ public:
 template <class FieldImplementation, class SmearingPolicy, class RepresentationPolicy>
 class Integrator {
 protected:
+
   typedef typename FieldImplementation::Field MomentaField;  //for readability
   typedef typename FieldImplementation::Field Field;
 
@@ -119,36 +119,58 @@ protected:
     }
   } update_P_hireps{};
 
+ 
   void update_P(MomentaField& Mom, Field& U, int level, double ep) {
     // input U actually not used in the fundamental case
     // Fundamental updates, include smearing
 
     for (int a = 0; a < as[level].actions.size(); ++a) {
+
       double start_full = usecond();
       Field force(U.Grid());
       conformable(U.Grid(), Mom.Grid());
 
       Field& Us = Smearer.get_U(as[level].actions.at(a)->is_smeared);
       double start_force = usecond();
+      as[level].actions.at(a)->deriv_timer_start();
       as[level].actions.at(a)->deriv(Us, force);  // deriv should NOT include Ta
+      as[level].actions.at(a)->deriv_timer_stop();
 
       std::cout << GridLogIntegrator << "Smearing (on/off): " << as[level].actions.at(a)->is_smeared << std::endl;
+      auto name = as[level].actions.at(a)->action_name();
       if (as[level].actions.at(a)->is_smeared) Smearer.smeared_force(force);
+
       force = FieldImplementation::projectForce(force); // Ta for gauge fields
       double end_force = usecond();
-      Real force_abs = std::sqrt(norm2(force)/U.Grid()->gSites());
-      std::cout << GridLogIntegrator << "["<<level<<"]["<<a<<"] Force average: " << force_abs << std::endl;
+
+      MomFilter->applyFilter(force);
+      std::cout << GridLogIntegrator << " update_P : Level [" << level <<"]["<<a <<"] "<<name<< std::endl;
+      //      DumpSliceNorm("force ",force,Nd-1);
+      
+      Real force_abs   = std::sqrt(norm2(force)/U.Grid()->gSites()); //average per-site norm.  nb. norm2(latt) = \sum_x norm2(latt[x]) 
+      Real impulse_abs = force_abs * ep * HMC_MOMENTUM_DENOMINATOR;    
+
+      Real force_max   = std::sqrt(maxLocalNorm2(force));
+      Real impulse_max = force_max * ep * HMC_MOMENTUM_DENOMINATOR;    
+
+      as[level].actions.at(a)->deriv_log(force_abs,force_max);
+      
+      std::cout << GridLogIntegrator<< "["<<level<<"]["<<a<<"] Force average: " << force_abs <<" "<<name<<std::endl;
+      std::cout << GridLogIntegrator<< "["<<level<<"]["<<a<<"] Force max    : " << force_max <<" "<<name<<std::endl;
+      std::cout << GridLogIntegrator<< "["<<level<<"]["<<a<<"] Fdt average  : " << impulse_abs <<" "<<name<<std::endl;
+      std::cout << GridLogIntegrator<< "["<<level<<"]["<<a<<"] Fdt max      : " << impulse_max <<" "<<name<<std::endl;
+
       Mom -= force * ep* HMC_MOMENTUM_DENOMINATOR;; 
       double end_full = usecond();
       double time_full  = (end_full - start_full) / 1e3;
       double time_force = (end_force - start_force) / 1e3;
       std::cout << GridLogMessage << "["<<level<<"]["<<a<<"] P update elapsed time: " << time_full << " ms (force: " << time_force << " ms)"  << std::endl;
+
     }
 
     // Force from the other representations
     as[level].apply(update_P_hireps, Representations, Mom, U, ep);
 
-    MomFilter->applyFilter(Mom);
   }
 
   void update_U(Field& U, double ep) 
@@ -162,8 +184,12 @@ protected:
   
   void update_U(MomentaField& Mom, Field& U, double ep) 
   {
+    MomentaField MomFiltered(Mom.Grid());
+    MomFiltered = Mom;
+    MomFilter->applyFilter(MomFiltered);
+
     // exponential of Mom*U in the gauge fields case
-    FieldImplementation::update_field(Mom, U, ep);
+    FieldImplementation::update_field(MomFiltered, U, ep);
 
     // Update the smeared fields, can be implemented as observer
     Smearer.set_Field(U);
@@ -206,6 +232,66 @@ public:
   const MomentaField & getMomentum() const{ return P; }
   
 
+  void reset_timer(void)
+  {
+    for (int level = 0; level < as.size(); ++level) {
+      for (int actionID = 0; actionID < as[level].actions.size(); ++actionID) {
+        as[level].actions.at(actionID)->reset_timer();
+      }
+    }
+  }
+  void print_timer(void)
+  {
+    std::cout << GridLogMessage << ":::::::::::::::::::::::::::::::::::::::::" << std::endl;
+    std::cout << GridLogMessage << " Refresh cumulative timings "<<std::endl;
+    std::cout << GridLogMessage << "--------------------------- "<<std::endl;
+    for (int level = 0; level < as.size(); ++level) {
+      for (int actionID = 0; actionID < as[level].actions.size(); ++actionID) {
+	std::cout << GridLogMessage 
+		  << as[level].actions.at(actionID)->action_name()
+		  <<"["<<level<<"]["<< actionID<<"] "
+		  << as[level].actions.at(actionID)->refresh_us*1.0e-6<<" s"<< std::endl;
+      }
+    }
+    std::cout << GridLogMessage << "--------------------------- "<<std::endl;
+    std::cout << GridLogMessage << " Action cumulative timings "<<std::endl;
+    std::cout << GridLogMessage << "--------------------------- "<<std::endl;
+    for (int level = 0; level < as.size(); ++level) {
+      for (int actionID = 0; actionID < as[level].actions.size(); ++actionID) {
+	std::cout << GridLogMessage 
+		  << as[level].actions.at(actionID)->action_name()
+		  <<"["<<level<<"]["<< actionID<<"] "
+		  << as[level].actions.at(actionID)->S_us*1.0e-6<<" s"<< std::endl;
+      }
+    }
+    std::cout << GridLogMessage << "--------------------------- "<<std::endl;
+    std::cout << GridLogMessage << " Force cumulative timings "<<std::endl;
+    std::cout << GridLogMessage << "------------------------- "<<std::endl;
+    for (int level = 0; level < as.size(); ++level) {
+      for (int actionID = 0; actionID < as[level].actions.size(); ++actionID) {
+	std::cout << GridLogMessage 
+		  << as[level].actions.at(actionID)->action_name()
+		  <<"["<<level<<"]["<< actionID<<"] "
+		  << as[level].actions.at(actionID)->deriv_us*1.0e-6<<" s"<< std::endl;
+      }
+    }
+    std::cout << GridLogMessage << "--------------------------- "<<std::endl;
+    std::cout << GridLogMessage << " Force average size "<<std::endl;
+    std::cout << GridLogMessage << "------------------------- "<<std::endl;
+    for (int level = 0; level < as.size(); ++level) {
+      for (int actionID = 0; actionID < as[level].actions.size(); ++actionID) {
+	std::cout << GridLogMessage 
+		  << as[level].actions.at(actionID)->action_name()
+		  <<"["<<level<<"]["<< actionID<<"] : "
+		  <<" force max " << as[level].actions.at(actionID)->deriv_max_average()
+		  <<" norm "      << as[level].actions.at(actionID)->deriv_norm_average()
+		  <<" calls "     << as[level].actions.at(actionID)->deriv_num
+		  << std::endl;
+      }
+    }
+    std::cout << GridLogMessage << ":::::::::::::::::::::::::::::::::::::::::"<< std::endl;
+  }
+  
   void print_parameters()
   {
     std::cout << GridLogMessage << "[Integrator] Name : "<< integrator_name() << std::endl;
@@ -224,7 +310,6 @@ public:
       }
     }
     std::cout << GridLogMessage << ":::::::::::::::::::::::::::::::::::::::::"<< std::endl;
-
   }
 
   void reverse_momenta()
@@ -267,15 +352,19 @@ public:
       for (int actionID = 0; actionID < as[level].actions.size(); ++actionID) {
         // get gauge field from the SmearingPolicy and
         // based on the boolean is_smeared in actionID
+	auto name = as[level].actions.at(actionID)->action_name();
+        std::cout << GridLogMessage << "refresh [" << level << "][" << actionID << "] "<<name << std::endl;
+
         Field& Us = Smearer.get_U(as[level].actions.at(actionID)->is_smeared);
+	as[level].actions.at(actionID)->refresh_timer_start();
         as[level].actions.at(actionID)->refresh(Us, sRNG, pRNG);
+	as[level].actions.at(actionID)->refresh_timer_stop();
       }
 
       // Refresh the higher representation actions
       as[level].apply(refresh_hireps, Representations, sRNG, pRNG);
     }
 
-    MomFilter->applyFilter(P);
   }
 
   // to be used by the actionlevel class to iterate
@@ -310,7 +399,9 @@ public:
         // based on the boolean is_smeared in actionID
         Field& Us = Smearer.get_U(as[level].actions.at(actionID)->is_smeared);
         std::cout << GridLogMessage << "S [" << level << "][" << actionID << "] action eval " << std::endl;
+	        as[level].actions.at(actionID)->S_timer_start();
         Hterm = as[level].actions.at(actionID)->S(Us);
+   	        as[level].actions.at(actionID)->S_timer_stop();
         std::cout << GridLogMessage << "S [" << level << "][" << actionID << "] H = " << Hterm << std::endl;
         H += Hterm;
       }

Grid/stencil/Stencil.h

@@ -131,8 +131,11 @@ class CartesianStencilAccelerator {
   int           _checkerboard;
   int           _npoints; // Move to template param?
   int           _osites;
+  int           _dirichlet;
   StencilVector _directions;
   StencilVector _distances;
+  StencilVector _comms_send;
+  StencilVector _comms_recv;
   StencilVector _comm_buf_size;
   StencilVector _permute_type;
   StencilVector same_node;
@@ -226,6 +229,8 @@ public:
     void * recv_buf;
     Integer to_rank;
     Integer from_rank;
+    Integer do_send;
+    Integer do_recv;
     Integer bytes;
   };
   struct Merge {
@@ -240,7 +245,20 @@ public:
     cobj * mpi_p;
     Integer buffer_size;
   };
-
+  struct CopyReceiveBuffer {
+    void * from_p;
+    void * to_p;
+    Integer bytes;
+  };
+  struct CachedTransfer {
+    Integer direction;
+    Integer OrthogPlane;
+    Integer DestProc;
+    Integer bytes;
+    Integer lane;
+    Integer cb;
+    void *recv_buf;
+  };
 
 protected:
   GridBase *                        _grid;
@@ -271,7 +289,8 @@ public:
   std::vector<Merge> MergersSHM;
   std::vector<Decompress> Decompressions;
   std::vector<Decompress> DecompressionsSHM;
-
+  std::vector<CopyReceiveBuffer> CopyReceiveBuffers ;
+  std::vector<CachedTransfer> CachedTransfers;
   ///////////////////////////////////////////////////////////
   // Unified Comms buffers for all directions
   ///////////////////////////////////////////////////////////
@@ -284,29 +303,6 @@ public:
   int u_comm_offset;
   int _unified_buffer_size;
 
-  /////////////////////////////////////////
-  // Timing info; ugly; possibly temporary
-  /////////////////////////////////////////
-  double commtime;
-  double mpi3synctime;
-  double mpi3synctime_g;
-  double shmmergetime;
-  double gathertime;
-  double gathermtime;
-  double halogtime;
-  double mergetime;
-  double decompresstime;
-  double comms_bytes;
-  double shm_bytes;
-  double splicetime;
-  double nosplicetime;
-  double calls;
-  std::vector<double> comm_bytes_thr;
-  std::vector<double> shm_bytes_thr;
-  std::vector<double> comm_time_thr;
-  std::vector<double> comm_enter_thr;
-  std::vector<double> comm_leave_thr;
-
   ////////////////////////////////////////
   // Stencil query
   ////////////////////////////////////////
@@ -333,11 +329,12 @@ public:
   //////////////////////////////////////////
   // Comms packet queue for asynch thread
   // Use OpenMP Tasks for cleaner ???
+  // must be called *inside* parallel region
   //////////////////////////////////////////
+  /*
   void CommunicateThreaded()
   {
 #ifdef GRID_OMP
-    // must be called in parallel region
     int mythread = omp_get_thread_num();
     int nthreads = CartesianCommunicator::nCommThreads;
 #else
@@ -346,65 +343,29 @@ public:
 #endif
     if (nthreads == -1) nthreads = 1;
     if (mythread < nthreads) {
-      comm_enter_thr[mythread] = usecond();
       for (int i = mythread; i < Packets.size(); i += nthreads) {
 	uint64_t bytes = _grid->StencilSendToRecvFrom(Packets[i].send_buf,
 						      Packets[i].to_rank,
 						      Packets[i].recv_buf,
 						      Packets[i].from_rank,
 						      Packets[i].bytes,i);
-	comm_bytes_thr[mythread] += bytes;
-	shm_bytes_thr[mythread] += 2*Packets[i].bytes-bytes; // Send + Recv.
-
-      }
-      comm_leave_thr[mythread]= usecond();
-      comm_time_thr[mythread] += comm_leave_thr[mythread] - comm_enter_thr[mythread];
       }
     }
-
-  void CollateThreads(void)
-  {
-    int nthreads = CartesianCommunicator::nCommThreads;
-    double first=0.0;
-    double last =0.0;
-
-    for(int t=0;t<nthreads;t++) {
-
-      double t0 = comm_enter_thr[t];
-      double t1 = comm_leave_thr[t];
-      comms_bytes+=comm_bytes_thr[t];
-      shm_bytes  +=shm_bytes_thr[t];
-
-      comm_enter_thr[t] = 0.0;
-      comm_leave_thr[t] = 0.0;
-      comm_time_thr[t]   = 0.0;
-      comm_bytes_thr[t]=0;
-      shm_bytes_thr[t]=0;
-
-      if ( first == 0.0 ) first = t0;                   // first is t0
-      if ( (t0 > 0.0) && ( t0 < first ) ) first = t0;   // min time seen
-
-      if ( t1 > last ) last = t1;                       // max time seen
-
-    }
-    commtime+= last-first;
   }
+  */
   ////////////////////////////////////////////////////////////////////////
   // Non blocking send and receive. Necessarily parallel.
   ////////////////////////////////////////////////////////////////////////
   void CommunicateBegin(std::vector<std::vector<CommsRequest_t> > &reqs)
   {
     reqs.resize(Packets.size());
-    commtime-=usecond();
     for(int i=0;i<Packets.size();i++){
-      uint64_t bytes=_grid->StencilSendToRecvFromBegin(reqs[i],
+      _grid->StencilSendToRecvFromBegin(reqs[i],
 					Packets[i].send_buf,
-						     Packets[i].to_rank,
+					Packets[i].to_rank,Packets[i].do_send,
 					Packets[i].recv_buf,
-						     Packets[i].from_rank,
+					Packets[i].from_rank,Packets[i].do_recv,
 					Packets[i].bytes,i);
-      comms_bytes+=bytes;
-      shm_bytes  +=2*Packets[i].bytes-bytes;
     }
   }
 
@@ -413,7 +374,6 @@ public:
     for(int i=0;i<Packets.size();i++){
       _grid->StencilSendToRecvFromComplete(reqs[i],i);
     }
-    commtime+=usecond();
   }
   ////////////////////////////////////////////////////////////////////////
   // Blocking send and receive. Either sequential or parallel.
@@ -421,28 +381,27 @@ public:
   void Communicate(void)
   {
     if ( CartesianCommunicator::CommunicatorPolicy == CartesianCommunicator::CommunicatorPolicySequential ){
-      thread_region {
-	// must be called in parallel region
-	int mythread  = thread_num();
-	int maxthreads= thread_max();
+      /////////////////////////////////////////////////////////
+      // several way threaded on different communicators.
+      // Cannot combine with Dirichlet operators
+      // This scheme is needed on Intel Omnipath for best performance
+      // Deprecate once there are very few omnipath clusters
+      /////////////////////////////////////////////////////////
       int nthreads = CartesianCommunicator::nCommThreads;
-	assert(nthreads <= maxthreads);
-	if (nthreads == -1) nthreads = 1;
-	if (mythread < nthreads) {
-	  for (int i = mythread; i < Packets.size(); i += nthreads) {
-	    double start = usecond();
-	    uint64_t bytes= _grid->StencilSendToRecvFrom(Packets[i].send_buf,
-							 Packets[i].to_rank,
+      int old = GridThread::GetThreads();
+      GridThread::SetThreads(nthreads);
+      thread_for(i,Packets.size(),{
+	  _grid->StencilSendToRecvFrom(Packets[i].send_buf,
+				       Packets[i].to_rank,Packets[i].do_send,
 				       Packets[i].recv_buf,
-							 Packets[i].from_rank,
+				       Packets[i].from_rank,Packets[i].do_recv,
 				       Packets[i].bytes,i);
-	    comm_bytes_thr[mythread] += bytes;
-	    shm_bytes_thr[mythread]  += Packets[i].bytes - bytes;
-	    comm_time_thr[mythread]  += usecond() - start;
-	  }
-	}
-      }
-    } else { // Concurrent and non-threaded asynch calls to MPI
+      });
+      GridThread::SetThreads(old);
+    } else { 
+      /////////////////////////////////////////////////////////
+      // Concurrent and non-threaded asynch calls to MPI
+      /////////////////////////////////////////////////////////
       std::vector<std::vector<CommsRequest_t> > reqs;
       this->CommunicateBegin(reqs);
       this->CommunicateComplete(reqs);
@@ -484,31 +443,23 @@ public:
       sshift[1] = _grid->CheckerBoardShiftForCB(this->_checkerboard,dimension,shift,Odd);
       if ( sshift[0] == sshift[1] ) {
 	if (splice_dim) {
-	  splicetime-=usecond();
-	  auto tmp  = GatherSimd(source,dimension,shift,0x3,compress,face_idx);
+	  auto tmp  = GatherSimd(source,dimension,shift,0x3,compress,face_idx,point);
 	  is_same_node = is_same_node && tmp;
-	  splicetime+=usecond();
 	} else {
-	  nosplicetime-=usecond();
-	  auto tmp  = Gather(source,dimension,shift,0x3,compress,face_idx);
+	  auto tmp  = Gather(source,dimension,shift,0x3,compress,face_idx,point);
 	  is_same_node = is_same_node && tmp;
-	  nosplicetime+=usecond();
 	}
       } else {
 	if(splice_dim){
-	  splicetime-=usecond();
 	  // if checkerboard is unfavourable take two passes
 	  // both with block stride loop iteration
-	  auto tmp1 =  GatherSimd(source,dimension,shift,0x1,compress,face_idx);
-	  auto tmp2 =  GatherSimd(source,dimension,shift,0x2,compress,face_idx);
+	  auto tmp1 =  GatherSimd(source,dimension,shift,0x1,compress,face_idx,point);
+	  auto tmp2 =  GatherSimd(source,dimension,shift,0x2,compress,face_idx,point);
 	  is_same_node = is_same_node && tmp1 && tmp2;
-	  splicetime+=usecond();
 	} else {
-	  nosplicetime-=usecond();
-	  auto tmp1 = Gather(source,dimension,shift,0x1,compress,face_idx);
-	  auto tmp2 = Gather(source,dimension,shift,0x2,compress,face_idx);
+	  auto tmp1 = Gather(source,dimension,shift,0x1,compress,face_idx,point);
+	  auto tmp2 = Gather(source,dimension,shift,0x2,compress,face_idx,point);
 	  is_same_node = is_same_node && tmp1 && tmp2;
-	  nosplicetime+=usecond();
 	}
       }
     }
@@ -518,13 +469,10 @@ public:
   template<class compressor>
   void HaloGather(const Lattice<vobj> &source,compressor &compress)
   {
-    mpi3synctime_g-=usecond();
     _grid->StencilBarrier();// Synch shared memory on a single nodes
-    mpi3synctime_g+=usecond();
 
     // conformable(source.Grid(),_grid);
     assert(source.Grid()==_grid);
-    halogtime-=usecond();
 
     u_comm_offset=0;
 
@@ -538,7 +486,6 @@ public:
     assert(u_comm_offset==_unified_buffer_size);
 
     accelerator_barrier();
-    halogtime+=usecond();
   }
 
   /////////////////////////
@@ -551,14 +498,72 @@ public:
     Mergers.resize(0);
     MergersSHM.resize(0);
     Packets.resize(0);
-    calls++;
+    CopyReceiveBuffers.resize(0);
+    CachedTransfers.resize(0);
   }
-  void AddPacket(void *xmit,void * rcv, Integer to,Integer from,Integer bytes){
+  void AddCopy(void *from,void * to, Integer bytes)
+  {
+    //    std::cout << "Adding CopyReceiveBuffer "<<std::hex<<from<<" "<<to<<std::dec<<" "<<bytes<<std::endl;
+    CopyReceiveBuffer obj;
+    obj.from_p = from;
+    obj.to_p = to;
+    obj.bytes= bytes;
+    CopyReceiveBuffers.push_back(obj);
+  }
+  void CommsCopy()
+  {
+    //    These are device resident MPI buffers.
+    for(int i=0;i<CopyReceiveBuffers.size();i++){
+      cobj *from=(cobj *)CopyReceiveBuffers[i].from_p;
+      cobj *to  =(cobj *)CopyReceiveBuffers[i].to_p;
+      Integer words = CopyReceiveBuffers[i].bytes/sizeof(cobj);
+      //    std::cout << "CopyReceiveBuffer "<<std::hex<<from<<" "<<to<<std::dec<<" "<<words*sizeof(cobj)<<std::endl;
+      accelerator_forNB(j, words, cobj::Nsimd(), {
+	  coalescedWrite(to[j] ,coalescedRead(from [j]));
+      });
+    }
+  }
+  
+  Integer CheckForDuplicate(Integer direction, Integer OrthogPlane, Integer DestProc, void *recv_buf,Integer lane,Integer bytes,Integer cb)
+  {
+    CachedTransfer obj;
+    obj.direction   = direction;
+    obj.OrthogPlane = OrthogPlane;
+    obj.DestProc    = DestProc;
+    obj.recv_buf    = recv_buf;
+    obj.lane        = lane;
+    obj.bytes       = bytes;
+    obj.cb          = cb;
+
+    for(int i=0;i<CachedTransfers.size();i++){
+      if (   (CachedTransfers[i].direction  ==direction)
+	   &&(CachedTransfers[i].OrthogPlane==OrthogPlane)
+	   &&(CachedTransfers[i].DestProc   ==DestProc)
+	   &&(CachedTransfers[i].bytes      ==bytes)
+	   &&(CachedTransfers[i].lane       ==lane)
+	   &&(CachedTransfers[i].cb         ==cb)
+	     ){
+	//	std::cout << "Found duplicate plane dir "<<direction<<" plane "<< OrthogPlane<< " simd "<<lane << " relproc "<<DestProc<< " bytes "<<bytes <<std::endl;
+	AddCopy(CachedTransfers[i].recv_buf,recv_buf,bytes);
+	return 1;
+      }
+    }
+
+    //    std::cout << "No duplicate plane dir "<<direction<<" plane "<< OrthogPlane<< " simd "<<lane << " relproc "<<DestProc<<"  bytes "<<bytes<<std::endl;
+    CachedTransfers.push_back(obj);
+    return 0;
+  }
+  void AddPacket(void *xmit,void * rcv,
+		 Integer to, Integer do_send,
+		 Integer from, Integer do_recv,
+		 Integer bytes){
     Packet p;
     p.send_buf = xmit;
     p.recv_buf = rcv;
     p.to_rank  = to;
     p.from_rank= from;
+    p.do_send  = do_send;
+    p.do_recv  = do_recv;
     p.bytes    = bytes;
     Packets.push_back(p);
   }
@@ -578,22 +583,17 @@ public:
     mv.push_back(m);
   }
   template<class decompressor>  void CommsMerge(decompressor decompress)    {
+    CommsCopy();
     CommsMerge(decompress,Mergers,Decompressions);
   }
   template<class decompressor>  void CommsMergeSHM(decompressor decompress) {
-    mpi3synctime-=usecond();
     _grid->StencilBarrier();// Synch shared memory on a single nodes
-    mpi3synctime+=usecond();
-    shmmergetime-=usecond();
     CommsMerge(decompress,MergersSHM,DecompressionsSHM);
-    shmmergetime+=usecond();
   }
 
   template<class decompressor>
-  void CommsMerge(decompressor decompress,std::vector<Merge> &mm,std::vector<Decompress> &dd) {
-
-    
-    mergetime-=usecond();
+  void CommsMerge(decompressor decompress,std::vector<Merge> &mm,std::vector<Decompress> &dd)
+  {
     for(int i=0;i<mm.size();i++){
       auto mp = &mm[i].mpointer[0];
       auto vp0= &mm[i].vpointers[0][0];
@@ -603,9 +603,7 @@ public:
 	  decompress.Exchange(mp,vp0,vp1,type,o);
       });
     }
-    mergetime+=usecond();
 
-    decompresstime-=usecond();
     for(int i=0;i<dd.size();i++){
       auto kp = dd[i].kernel_p;
       auto mp = dd[i].mpi_p;
@@ -613,7 +611,6 @@ public:
 	decompress.Decompress(kp,mp,o);
       });
     }
-    decompresstime+=usecond();
   }
   ////////////////////////////////////////
   // Set up routines
@@ -650,19 +647,58 @@ public:
       }
     }
   }
+  /// Introduce a block structure and switch off comms on boundaries
+  void DirichletBlock(const Coordinate &dirichlet_block)
+  {
+    this->_dirichlet = 1;
+    for(int ii=0;ii<this->_npoints;ii++){
+      int dimension    = this->_directions[ii];
+      int displacement = this->_distances[ii];
+      int shift = displacement;
+      int gd = _grid->_gdimensions[dimension];
+      int fd = _grid->_fdimensions[dimension];
+      int pd = _grid->_processors [dimension];
+      int ld = gd/pd;
+      int pc = _grid->_processor_coor[dimension];
+      ///////////////////////////////////////////
+      // Figure out dirichlet send and receive
+      // on this leg of stencil.
+      ///////////////////////////////////////////
+      int comm_dim        = _grid->_processors[dimension] >1 ;
+      int block = dirichlet_block[dimension];
+      this->_comms_send[ii] = comm_dim;
+      this->_comms_recv[ii] = comm_dim;
+      if ( block ) {
+	assert(abs(displacement) < ld );
       
+	if( displacement > 0 ) {
+	  // High side, low side
+	  // | <--B--->|
+	  // |    |    |
+	  //           noR
+	  // noS
+	  if ( (ld*(pc+1) ) % block == 0 ) this->_comms_recv[ii] = 0;
+	  if ( ( ld*pc ) % block == 0    ) this->_comms_send[ii] = 0;
+	} else {
+	  // High side, low side
+	  // | <--B--->|
+	  // |    |    |
+	  //           noS
+	  // noR
+	  if ( (ld*(pc+1) ) % block == 0 ) this->_comms_send[ii] = 0;
+	  if ( ( ld*pc ) % block    == 0 ) this->_comms_recv[ii] = 0;
+	}
+      }
+    }
+  }
   CartesianStencil(GridBase *grid,
 		   int npoints,
 		   int checkerboard,
 		   const std::vector<int> &directions,
 		   const std::vector<int> &distances,
 		   Parameters p)
-    : shm_bytes_thr(npoints),
-      comm_bytes_thr(npoints),
-      comm_enter_thr(npoints),
-      comm_leave_thr(npoints),
-      comm_time_thr(npoints)
   {
+    this->_dirichlet = 0;
     face_table_computed=0;
     _grid    = grid;
     this->parameters=p;
@@ -675,6 +711,8 @@ public:
     this->_simd_layout = _grid->_simd_layout; // copy simd_layout to give access to Accelerator Kernels
     this->_directions = StencilVector(directions);
     this->_distances  = StencilVector(distances);
+    this->_comms_send.resize(npoints); 
+    this->_comms_recv.resize(npoints); 
     this->same_node.resize(npoints);
 
     _unified_buffer_size=0;
@@ -693,24 +731,27 @@ public:
       int displacement = distances[i];
       int shift = displacement;
 
+      int gd = _grid->_gdimensions[dimension];
       int fd = _grid->_fdimensions[dimension];
+      int pd = _grid->_processors [dimension];
+      int ld = gd/pd;
       int rd = _grid->_rdimensions[dimension];
+      int pc = _grid->_processor_coor[dimension];
       this->_permute_type[point]=_grid->PermuteType(dimension);
 
       this->_checkerboard = checkerboard;
 
-      //////////////////////////
-      // the permute type
-      //////////////////////////
       int simd_layout     = _grid->_simd_layout[dimension];
       int comm_dim        = _grid->_processors[dimension] >1 ;
       int splice_dim      = _grid->_simd_layout[dimension]>1 && (comm_dim);
       int rotate_dim      = _grid->_simd_layout[dimension]>2;
 
+      this->_comms_send[ii] = comm_dim;
+      this->_comms_recv[ii] = comm_dim;
+
       assert ( (rotate_dim && comm_dim) == false) ; // Do not think spread out is supported
 
       int sshift[2];
-
       //////////////////////////
       // Underlying approach. For each local site build
       // up a table containing the npoint "neighbours" and whether they
@@ -811,6 +852,7 @@ public:
     GridBase *grid=_grid;
     const int Nsimd = grid->Nsimd();
 
+    int comms_recv      = this->_comms_recv[point];
     int fd              = _grid->_fdimensions[dimension];
     int ld              = _grid->_ldimensions[dimension];
     int rd              = _grid->_rdimensions[dimension];
@@ -867,7 +909,9 @@ public:
       if ( (shiftpm== 1) && (sx<x) && (grid->_processor_coor[dimension]==grid->_processors[dimension]-1) ) {
 	wraparound = 1;
       }
-      if (!offnode) {
+
+      // Wrap locally dirichlet support case OR node local
+      if ( (offnode==0) || (comms_recv==0)  ) {
 
 	int permute_slice=0;
 	CopyPlane(point,dimension,x,sx,cbmask,permute_slice,wraparound);
@@ -984,11 +1028,14 @@ public:
   }
 
   template<class compressor>
-  int Gather(const Lattice<vobj> &rhs,int dimension,int shift,int cbmask,compressor & compress,int &face_idx)
+  int Gather(const Lattice<vobj> &rhs,int dimension,int shift,int cbmask,compressor & compress,int &face_idx, int point)
   {
     typedef typename cobj::vector_type vector_type;
     typedef typename cobj::scalar_type scalar_type;
 
+    int comms_send   = this->_comms_send[point] ;
+    int comms_recv   = this->_comms_recv[point] ;
+
     assert(rhs.Grid()==_grid);
     //	  conformable(_grid,rhs.Grid());
 
@@ -1014,6 +1061,8 @@ public:
       
       if (comm_proc) {
 
+	
+	
 	int words = buffer_size;
 	if (cbmask != 0x3) words=words>>1;
 
@@ -1045,16 +1094,20 @@ public:
 	  recv_buf=this->u_recv_buf_p;
 	}
 
+
 	cobj *send_buf;
 	send_buf = this->u_send_buf_p; // Gather locally, must send
 	
 	////////////////////////////////////////////////////////
 	// Gather locally
 	////////////////////////////////////////////////////////
-	gathertime-=usecond();
 	assert(send_buf!=NULL);
-	Gather_plane_simple_table(face_table[face_idx],rhs,send_buf,compress,u_comm_offset,so); face_idx++;
-	gathertime+=usecond();
+	if ( comms_send ) 
+	  Gather_plane_simple_table(face_table[face_idx],rhs,send_buf,compress,u_comm_offset,so);
+	face_idx++;
+
+	int duplicate = CheckForDuplicate(dimension,sx,comm_proc,(void *)&recv_buf[u_comm_offset],0,bytes,cbmask);
+	if ( (!duplicate) ) { // Force comms for now
 
 	  ///////////////////////////////////////////////////////////
 	  // Build a list of things to do after we synchronise GPUs
@@ -1062,9 +1115,10 @@ public:
 	  ///////////////////////////////////////////////////////////
 	  AddPacket((void *)&send_buf[u_comm_offset],
 		    (void *)&recv_buf[u_comm_offset],
-		  xmit_to_rank,
-		  recv_from_rank,
+		    xmit_to_rank, comms_send,
+		    recv_from_rank, comms_recv,
 		    bytes);
+	}
 	
 	if ( compress.DecompressionStep()  ) {
 	  AddDecompress(&this->u_recv_buf_p[u_comm_offset],
@@ -1078,11 +1132,15 @@ public:
   }
 
   template<class compressor>
-  int  GatherSimd(const Lattice<vobj> &rhs,int dimension,int shift,int cbmask,compressor &compress,int & face_idx)
+  int  GatherSimd(const Lattice<vobj> &rhs,int dimension,int shift,int cbmask,compressor &compress,int & face_idx,int point)
   {
     const int Nsimd = _grid->Nsimd();
 
     const int maxl =2;// max layout in a direction
+
+    int comms_send   = this->_comms_send[point] ;
+    int comms_recv   = this->_comms_recv[point] ;
+
     int fd = _grid->_fdimensions[dimension];
     int rd = _grid->_rdimensions[dimension];
     int ld = _grid->_ldimensions[dimension];
@@ -1147,12 +1205,11 @@ public:
 				  &face_table[face_idx][0],
 				  face_table[face_idx].size()*sizeof(face_table_host[0]));
 	}
-	gathermtime-=usecond();
 
+	//	if ( comms_send )
 	Gather_plane_exchange_table(face_table[face_idx],rhs,spointers,dimension,sx,cbmask,compress,permute_type);
 	face_idx++;
 
-	gathermtime+=usecond();
 	//spointers[0] -- low
 	//spointers[1] -- high
 
@@ -1181,8 +1238,13 @@ public:
 
 	    rpointers[i] = rp;
 
-	    AddPacket((void *)sp,(void *)rp,xmit_to_rank,recv_from_rank,bytes);
-
+	    int duplicate = CheckForDuplicate(dimension,sx,nbr_proc,(void *)rp,i,bytes,cbmask);
+	    if ( !duplicate  ) { 
+	      AddPacket((void *)sp,(void *)rp,
+			xmit_to_rank,comms_send,
+			recv_from_rank,comms_recv,
+			bytes);
+	    }
 
 	  } else {
 

Grid/tensors/Tensor_exp.h

@@ -55,7 +55,7 @@ template<class vtype, int N> accelerator_inline iVector<vtype, N> Exponentiate(c
 
 
 // Specialisation: Cayley-Hamilton exponential for SU(3)
-#ifndef GRID_CUDA
+#ifndef GRID_ACCELERATED
 template<class vtype, typename std::enable_if< GridTypeMapper<vtype>::TensorLevel == 0>::type * =nullptr> 
 accelerator_inline iMatrix<vtype,3> Exponentiate(const iMatrix<vtype,3> &arg, RealD alpha  , Integer Nexp = DEFAULT_MAT_EXP )
 {

Grid/threads/Accelerator.h

@@ -441,7 +441,7 @@ inline void acceleratorMemSet(void *base,int value,size_t bytes) { hipMemset(bas
 
 inline void acceleratorCopyDeviceToDeviceAsynch(void *from,void *to,size_t bytes) // Asynch
 {
-  hipMemcpyAsync(to,from,bytes, hipMemcpyDeviceToDevice,copyStream);
+  hipMemcpy(to,from,bytes, hipMemcpyDeviceToDevice);
 }
 inline void acceleratorCopySynchronise(void) { hipStreamSynchronize(copyStream); };
 
@@ -461,6 +461,8 @@ inline void acceleratorCopySynchronise(void) { hipStreamSynchronize(copyStream);
   accelerator_for2dNB(iter1, num1, iter2, num2, nsimd, { __VA_ARGS__ } ); \
   accelerator_barrier(dummy);
 
+#define GRID_ACCELERATED
+
 #endif
 
 //////////////////////////////////////////////
@@ -481,9 +483,10 @@ inline void acceleratorCopySynchronise(void) { hipStreamSynchronize(copyStream);
 #define accelerator_for2d(iter1, num1, iter2, num2, nsimd, ... ) thread_for2d(iter1,num1,iter2,num2,{ __VA_ARGS__ });
 
 accelerator_inline int acceleratorSIMTlane(int Nsimd) { return 0; } // CUDA specific
-inline void acceleratorCopyToDevice(void *from,void *to,size_t bytes)  { memcpy(to,from,bytes);}
-inline void acceleratorCopyFromDevice(void *from,void *to,size_t bytes){ memcpy(to,from,bytes);}
-inline void acceleratorCopyDeviceToDeviceAsynch(void *from,void *to,size_t bytes)  { memcpy(to,from,bytes);}
+
+inline void acceleratorCopyToDevice(void *from,void *to,size_t bytes)  { thread_bcopy(from,to,bytes); }
+inline void acceleratorCopyFromDevice(void *from,void *to,size_t bytes){ thread_bcopy(from,to,bytes);}
+inline void acceleratorCopyDeviceToDeviceAsynch(void *from,void *to,size_t bytes)  { thread_bcopy(from,to,bytes);}
 inline void acceleratorCopySynchronise(void) {};
 
 inline int  acceleratorIsCommunicable(void *ptr){ return 1; }

Grid/threads/Threads.h

@@ -72,3 +72,20 @@ Author: paboyle <paboyle@ph.ed.ac.uk>
 #define thread_region                                       DO_PRAGMA(omp parallel)
 #define thread_critical                                     DO_PRAGMA(omp critical)
 
+#ifdef GRID_OMP
+inline void thread_bcopy(void *from, void *to,size_t bytes)
+{
+  uint64_t *ufrom = (uint64_t *)from;
+  uint64_t *uto   = (uint64_t *)to;
+  assert(bytes%8==0);
+  uint64_t words=bytes/8;
+  thread_for(w,words,{
+      uto[w] = ufrom[w];
+  });
+}
+#else
+inline void thread_bcopy(void *from, void *to,size_t bytes)
+{
+  bcopy(from,to,bytes);
+}
+#endif

HMC/Mobius2p1f_DD_RHMC.cc

@@ -0,0 +1,265 @@
+/*************************************************************************************
+
+Grid physics library, www.github.com/paboyle/Grid
+
+Source file: ./tests/Test_hmc_EODWFRatio.cc
+
+Copyright (C) 2015-2016
+
+Author: Peter Boyle <pabobyle@ph.ed.ac.uk>
+Author: Guido Cossu <guido.cossu@ed.ac.uk>
+
+This program is free software; you can redistribute it and/or modify
+it under the terms of the GNU General Public License as published by
+the Free Software Foundation; either version 2 of the License, or
+(at your option) any later version.
+
+This program is distributed in the hope that it will be useful,
+but WITHOUT ANY WARRANTY; without even the implied warranty of
+MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+GNU General Public License for more details.
+
+You should have received a copy of the GNU General Public License along
+with this program; if not, write to the Free Software Foundation, Inc.,
+51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
+
+See the full license in the file "LICENSE" in the top level distribution
+directory
+*************************************************************************************/
+/*  END LEGAL */
+#include <Grid/Grid.h>
+
+int main(int argc, char **argv) {
+  using namespace Grid;
+
+  Grid_init(&argc, &argv);
+  int threads = GridThread::GetThreads();
+
+   // Typedefs to simplify notation
+  typedef WilsonImplR FermionImplPolicy;
+  typedef MobiusFermionR FermionAction;
+  typedef typename FermionAction::FermionField FermionField;
+
+  typedef Grid::XmlReader       Serialiser;
+
+  //::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::
+  IntegratorParameters MD;
+  //  typedef GenericHMCRunner<LeapFrog> HMCWrapper;
+  //  MD.name    = std::string("Leap Frog");
+  //  typedef GenericHMCRunner<ForceGradient> HMCWrapper;
+  //  MD.name    = std::string("Force Gradient");
+  typedef GenericHMCRunner<MinimumNorm2> HMCWrapper;
+  MD.name    = std::string("MinimumNorm2");
+  MD.MDsteps =  4;
+  MD.trajL   = 1.0;
+
+  HMCparameters HMCparams;
+  HMCparams.StartTrajectory  = 17;
+  HMCparams.Trajectories     = 200;
+  HMCparams.NoMetropolisUntil=  0;
+  // "[HotStart, ColdStart, TepidStart, CheckpointStart]\n";
+  //  HMCparams.StartingType     =std::string("ColdStart");
+  HMCparams.StartingType     =std::string("CheckpointStart");
+  HMCparams.MD = MD;
+  HMCWrapper TheHMC(HMCparams);
+
+  // Grid from the command line arguments --grid and --mpi
+  TheHMC.Resources.AddFourDimGrid("gauge"); // use default simd lanes decomposition
+
+  CheckpointerParameters CPparams;
+  CPparams.config_prefix = "ckpoint_DDHMC_lat";
+  CPparams.rng_prefix    = "ckpoint_DDHMC_rng";
+  CPparams.saveInterval  = 1;
+  CPparams.format        = "IEEE64BIG";
+  TheHMC.Resources.LoadNerscCheckpointer(CPparams);
+
+  RNGModuleParameters RNGpar;
+  RNGpar.serial_seeds = "1 2 3 4 5";
+  RNGpar.parallel_seeds = "6 7 8 9 10";
+  TheHMC.Resources.SetRNGSeeds(RNGpar);
+
+  // Construct observables
+  // here there is too much indirection
+  typedef PlaquetteMod<HMCWrapper::ImplPolicy> PlaqObs;
+  TheHMC.Resources.AddObservable<PlaqObs>();
+  //////////////////////////////////////////////
+
+  const int Ls      = 16;
+  RealD M5  = 1.8;
+  RealD b   = 1.0;
+  RealD c   = 0.0;
+  Real beta         = 2.13;
+  Real light_mass   = 0.01;
+  Real strange_mass = 0.04;
+  Real pv_mass      = 1.0;
+  std::vector<Real> hasenbusch({ light_mass, 0.04, 0.25, 0.4, 0.7 , pv_mass });
+
+  // FIXME:
+  // Same in MC and MD
+  // Need to mix precision too
+  OneFlavourRationalParams SFRp;
+  SFRp.lo       = 4.0e-3;
+  SFRp.hi       = 30.0;
+  SFRp.MaxIter  = 10000;
+  SFRp.tolerance= 1.0e-8;
+  SFRp.mdtolerance= 1.0e-6;
+  SFRp.degree   = 16;
+  SFRp.precision= 50;
+  SFRp.BoundsCheckFreq=5;
+
+  OneFlavourRationalParams OFRp;
+  OFRp.lo       = 1.0e-4;
+  OFRp.hi       = 30.0;
+  OFRp.MaxIter  = 10000;
+  OFRp.tolerance= 1.0e-8;
+  OFRp.mdtolerance= 1.0e-6;
+  OFRp.degree   = 16;
+  OFRp.precision= 50;
+  OFRp.BoundsCheckFreq=5;
+
+  auto GridPtr   = TheHMC.Resources.GetCartesian();
+  auto GridRBPtr = TheHMC.Resources.GetRBCartesian();
+
+  ////////////////////////////////////////////////////////////////
+  // Domain decomposed
+  ////////////////////////////////////////////////////////////////
+  Coordinate latt4  = GridPtr->GlobalDimensions();
+  Coordinate mpi    = GridPtr->ProcessorGrid();
+  Coordinate shm;
+
+  GlobalSharedMemory::GetShmDims(mpi,shm);
+  
+  Coordinate CommDim(Nd);
+  for(int d=0;d<Nd;d++) CommDim[d]= (mpi[d]/shm[d])>1 ? 1 : 0;
+
+  Coordinate Dirichlet(Nd+1,0);
+  Dirichlet[1] = CommDim[0]*latt4[0]/mpi[0] * shm[0];
+  Dirichlet[2] = CommDim[1]*latt4[1]/mpi[1] * shm[1];
+  Dirichlet[3] = CommDim[2]*latt4[2]/mpi[2] * shm[2];
+  Dirichlet[4] = CommDim[3]*latt4[3]/mpi[3] * shm[3];
+
+  Coordinate Block4(Nd);
+  Block4[0] = Dirichlet[1];
+  Block4[1] = Dirichlet[2];
+  Block4[2] = Dirichlet[3];
+  Block4[3] = Dirichlet[4];
+  int Width=3;
+  TheHMC.Resources.SetMomentumFilter(new DDHMCFilter<WilsonImplR::Field>(Block4,Width));
+
+  //////////////////////////
+  // Fermion Grid
+  //////////////////////////
+  auto FGrid     = SpaceTimeGrid::makeFiveDimGrid(Ls,GridPtr);
+  auto FrbGrid   = SpaceTimeGrid::makeFiveDimRedBlackGrid(Ls,GridPtr);
+
+  IwasakiGaugeActionR GaugeAction(beta);
+
+  // temporarily need a gauge field
+  LatticeGaugeField U(GridPtr);
+
+  // These lines are unecessary if BC are all periodic
+  std::vector<Complex> boundary = {1,1,1,-1};
+  FermionAction::ImplParams Params(boundary);
+
+  double StoppingCondition = 1e-8;
+  double MaxCGIterations = 30000;
+  ConjugateGradient<FermionField>  CG(StoppingCondition,MaxCGIterations);
+
+  ////////////////////////////////////
+  // Collect actions
+  ////////////////////////////////////
+  ActionLevel<HMCWrapper::Field> Level1(1);
+  ActionLevel<HMCWrapper::Field> Level2(4);
+  ActionLevel<HMCWrapper::Field> Level3(6);
+
+  ////////////////////////////////////
+  // Strange action
+  ////////////////////////////////////
+  FermionAction StrangeOp (U,*FGrid,*FrbGrid,*GridPtr,*GridRBPtr,strange_mass,M5,b,c, Params);
+  FermionAction StrangePauliVillarsOp(U,*FGrid,*FrbGrid,*GridPtr,*GridRBPtr,pv_mass,  M5,b,c, Params);
+
+  FermionAction StrangeOpDir (U,*FGrid,*FrbGrid,*GridPtr,*GridRBPtr,strange_mass,M5,b,c, Params);
+  FermionAction StrangePauliVillarsOpDir(U,*FGrid,*FrbGrid,*GridPtr,*GridRBPtr,pv_mass,  M5,b,c, Params);
+  StrangeOpDir.DirichletBlock(Dirichlet);  
+  StrangePauliVillarsOpDir.DirichletBlock(Dirichlet);  
+  
+  OneFlavourEvenOddRatioRationalPseudoFermionAction<FermionImplPolicy> StrangePseudoFermionBdy(StrangeOpDir,StrangeOp,SFRp);
+  OneFlavourEvenOddRatioRationalPseudoFermionAction<FermionImplPolicy> StrangePseudoFermionLocal(StrangePauliVillarsOpDir,StrangeOpDir,SFRp);
+  OneFlavourEvenOddRatioRationalPseudoFermionAction<FermionImplPolicy> StrangePseudoFermionPVBdy(StrangePauliVillarsOp,StrangePauliVillarsOpDir,SFRp);
+  Level1.push_back(&StrangePseudoFermionBdy);
+  Level2.push_back(&StrangePseudoFermionLocal);
+  Level1.push_back(&StrangePseudoFermionPVBdy);
+
+  ////////////////////////////////////
+  // up down action
+  ////////////////////////////////////
+  std::vector<Real> light_den;
+  std::vector<Real> light_num;
+  std::vector<int> dirichlet_den;
+  std::vector<int> dirichlet_num;
+
+  int n_hasenbusch = hasenbusch.size();
+  light_den.push_back(light_mass);  dirichlet_den.push_back(0);
+  for(int h=0;h<n_hasenbusch;h++){
+    light_den.push_back(hasenbusch[h]); dirichlet_den.push_back(1);
+  }
+
+  for(int h=0;h<n_hasenbusch;h++){
+    light_num.push_back(hasenbusch[h]); dirichlet_num.push_back(1);
+  }
+  light_num.push_back(pv_mass);  dirichlet_num.push_back(0);
+
+  std::vector<FermionAction *> Numerators;
+  std::vector<FermionAction *> Denominators;
+  std::vector<TwoFlavourEvenOddRatioPseudoFermionAction<FermionImplPolicy> *> Quotients;
+  std::vector<OneFlavourEvenOddRatioRationalPseudoFermionAction<FermionImplPolicy> *> Bdys;
+  
+  for(int h=0;h<n_hasenbusch+1;h++){
+    std::cout << GridLogMessage
+	      << " 2f quotient Action ";
+    std::cout << "det D("<<light_den[h]<<")";
+    if ( dirichlet_den[h] ) std::cout << "^dirichlet    ";
+    std::cout << "/ det D("<<light_num[h]<<")";
+    if ( dirichlet_num[h] ) std::cout << "^dirichlet    ";
+    std::cout << std::endl;
+    
+    Numerators.push_back  (new FermionAction(U,*FGrid,*FrbGrid,*GridPtr,*GridRBPtr,light_num[h],M5,b,c, Params));
+    Denominators.push_back(new FermionAction(U,*FGrid,*FrbGrid,*GridPtr,*GridRBPtr,light_den[h],M5,b,c, Params));
+    if(h!=0) {
+      Quotients.push_back   (new TwoFlavourEvenOddRatioPseudoFermionAction<FermionImplPolicy>(*Numerators[h],*Denominators[h],CG,CG));
+    } else {
+      Bdys.push_back( new OneFlavourEvenOddRatioRationalPseudoFermionAction<FermionImplPolicy>(*Numerators[h],*Denominators[h],OFRp));
+      Bdys.push_back( new OneFlavourEvenOddRatioRationalPseudoFermionAction<FermionImplPolicy>(*Numerators[h],*Denominators[h],OFRp));
+    }
+    if ( dirichlet_den[h]==1) Denominators[h]->DirichletBlock(Dirichlet);
+    if ( dirichlet_num[h]==1) Numerators[h]->DirichletBlock(Dirichlet);
+  }
+
+  int nquo=Quotients.size();
+  Level1.push_back(Bdys[0]);
+  Level1.push_back(Bdys[1]);
+  for(int h=0;h<nquo-1;h++){
+    Level2.push_back(Quotients[h]);
+  }
+  Level1.push_back(Quotients[nquo-1]); // PV dirichlet fix on coarse timestep
+
+  /////////////////////////////////////////////////////////////
+  // Gauge action
+  /////////////////////////////////////////////////////////////
+  Level3.push_back(&GaugeAction);
+  TheHMC.TheAction.push_back(Level1);
+  TheHMC.TheAction.push_back(Level2);
+  TheHMC.TheAction.push_back(Level3);
+  std::cout << GridLogMessage << " Action complete "<< std::endl;
+
+  /////////////////////////////////////////////////////////////
+
+  std::cout << GridLogMessage << " Running the HMC "<< std::endl;
+  TheHMC.ReadCommandLine(argc,argv);  // params on CML or from param file
+  TheHMC.Run();  // no smearing
+
+  Grid_finalize();
+} // main
+
+
+

benchmarks/Benchmark_comms.cc

@@ -217,9 +217,9 @@ int main (int argc, char ** argv)
 	    dbytes+=
 	      Grid.StencilSendToRecvFromBegin(requests,
 					      (void *)&xbuf[mu][0],
-					      xmit_to_rank,
+					      xmit_to_rank,1,
 					      (void *)&rbuf[mu][0],
-					      recv_from_rank,
+					      recv_from_rank,1,
 					      bytes,mu);
 	
 	    comm_proc = mpi_layout[mu]-1;
@@ -228,9 +228,9 @@ int main (int argc, char ** argv)
 	    dbytes+=
 	      Grid.StencilSendToRecvFromBegin(requests,
 					      (void *)&xbuf[mu+4][0],
-					      xmit_to_rank,
+					      xmit_to_rank,1,
 					      (void *)&rbuf[mu+4][0],
-					      recv_from_rank,
+					      recv_from_rank,1,
 					      bytes,mu+4);
 	  
 	  }
@@ -309,9 +309,9 @@ int main (int argc, char ** argv)
 	    dbytes+=
 	      Grid.StencilSendToRecvFromBegin(requests,
 					      (void *)&xbuf[mu][0],
-					      xmit_to_rank,
+					      xmit_to_rank,1,
 					      (void *)&rbuf[mu][0],
-					      recv_from_rank,
+					      recv_from_rank,1,
 					      bytes,mu);
 	    Grid.StencilSendToRecvFromComplete(requests,mu);
 	    requests.resize(0);
@@ -322,9 +322,9 @@ int main (int argc, char ** argv)
 	    dbytes+=
 	      Grid.StencilSendToRecvFromBegin(requests,
 					      (void *)&xbuf[mu+4][0],
-					      xmit_to_rank,
+					      xmit_to_rank,1,
 					      (void *)&rbuf[mu+4][0],
-					      recv_from_rank,
+					      recv_from_rank,1,
 					      bytes,mu+4);
 	    Grid.StencilSendToRecvFromComplete(requests,mu+4);
 	    requests.resize(0);
@@ -411,8 +411,8 @@ int main (int argc, char ** argv)
 	      Grid.ShiftedRanks(mu,comm_proc,xmit_to_rank,recv_from_rank);
 	    }
             int tid = omp_get_thread_num();
-	    tbytes= Grid.StencilSendToRecvFrom((void *)&xbuf[dir][0], xmit_to_rank,
-					       (void *)&rbuf[dir][0], recv_from_rank, bytes,tid);
+	    tbytes= Grid.StencilSendToRecvFrom((void *)&xbuf[dir][0], xmit_to_rank,1,
+					       (void *)&rbuf[dir][0], recv_from_rank,1, bytes,tid);
 
 	    thread_critical { dbytes+=tbytes; }
 	  }

benchmarks/Benchmark_dwf_fp32.cc

@@ -32,18 +32,18 @@
 using namespace std;
 using namespace Grid;
 
-template<class d>
-struct scal {
-  d internal;
-};
+////////////////////////
+/// Move to domains ////
+////////////////////////
 
-  Gamma::Algebra Gmu [] = {
+Gamma::Algebra Gmu [] = {
 			 Gamma::Algebra::GammaX,
 			 Gamma::Algebra::GammaY,
 			 Gamma::Algebra::GammaZ,
 			 Gamma::Algebra::GammaT
-  };
+};
 
+void Benchmark(int Ls, Coordinate Dirichlet);
 
 int main (int argc, char ** argv)
 {
@@ -52,24 +52,82 @@ int main (int argc, char ** argv)
 
   int threads = GridThread::GetThreads();
 
-  Coordinate latt4 = GridDefaultLatt();
   int Ls=16;
-  for(int i=0;i<argc;i++)
+  for(int i=0;i<argc;i++) {
     if(std::string(argv[i]) == "-Ls"){
       std::stringstream ss(argv[i+1]); ss >> Ls;
     }
+  }
 
+  //////////////////
+  // With comms
+  //////////////////
+  Coordinate Dirichlet(Nd+1,0);
+
+  std::cout << "\n\n\n\n\n\n" <<std::endl;
+  std::cout << GridLogMessage<< "++++++++++++++++++++++++++++++++++++++++++++++++" <<std::endl;
+  std::cout << GridLogMessage<< " Testing with full communication " <<std::endl;
+  std::cout << GridLogMessage<< "++++++++++++++++++++++++++++++++++++++++++++++++" <<std::endl;
+  
+  Benchmark(Ls,Dirichlet);
+
+  //////////////////
+  // Domain decomposed
+  //////////////////
+  Coordinate latt4  = GridDefaultLatt();
+  Coordinate mpi    = GridDefaultMpi();
+  Coordinate CommDim(Nd);
+  Coordinate shm;
+  GlobalSharedMemory::GetShmDims(mpi,shm);
+
+
+  //////////////////////
+  // Node level
+  //////////////////////
+  std::cout << "\n\n\n\n\n\n" <<std::endl;
+  std::cout << GridLogMessage<< "++++++++++++++++++++++++++++++++++++++++++++++++" <<std::endl;
+  std::cout << GridLogMessage<< " Testing without internode communication " <<std::endl;
+  std::cout << GridLogMessage<< "++++++++++++++++++++++++++++++++++++++++++++++++" <<std::endl;
+
+  for(int d=0;d<Nd;d++) CommDim[d]= (mpi[d]/shm[d])>1 ? 1 : 0;
+  Dirichlet[0] = 0;
+  Dirichlet[1] = CommDim[0]*latt4[0]/mpi[0] * shm[0];
+  Dirichlet[2] = CommDim[1]*latt4[1]/mpi[1] * shm[1];
+  Dirichlet[3] = CommDim[2]*latt4[2]/mpi[2] * shm[2];
+  Dirichlet[4] = CommDim[3]*latt4[3]/mpi[3] * shm[3];
+
+  Benchmark(Ls,Dirichlet);
+
+  std::cout << "\n\n\n\n\n\n" <<std::endl;
+
+  std::cout << GridLogMessage<< "++++++++++++++++++++++++++++++++++++++++++++++++" <<std::endl;
+  std::cout << GridLogMessage<< " Testing without intranode communication " <<std::endl;
+  std::cout << GridLogMessage<< "++++++++++++++++++++++++++++++++++++++++++++++++" <<std::endl;
+
+  for(int d=0;d<Nd;d++) CommDim[d]= mpi[d]>1 ? 1 : 0;
+  Dirichlet[0] = 0;
+  Dirichlet[1] = CommDim[0]*latt4[0]/mpi[0];
+  Dirichlet[2] = CommDim[1]*latt4[1]/mpi[1];
+  Dirichlet[3] = CommDim[2]*latt4[2]/mpi[2];
+  Dirichlet[4] = CommDim[3]*latt4[3]/mpi[3];
+  
+  Benchmark(Ls,Dirichlet);
+
+  Grid_finalize();
+  exit(0);
+}
+void Benchmark(int Ls, Coordinate Dirichlet)
+{
+  Coordinate latt4 = GridDefaultLatt();
   GridLogLayout();
 
   long unsigned int single_site_flops = 8*Nc*(7+16*Nc);
 
-
   GridCartesian         * UGrid   = SpaceTimeGrid::makeFourDimGrid(GridDefaultLatt(), GridDefaultSimd(Nd,vComplexF::Nsimd()),GridDefaultMpi());
   GridRedBlackCartesian * UrbGrid = SpaceTimeGrid::makeFourDimRedBlackGrid(UGrid);
   GridCartesian         * FGrid   = SpaceTimeGrid::makeFiveDimGrid(Ls,UGrid);
   GridRedBlackCartesian * FrbGrid = SpaceTimeGrid::makeFiveDimRedBlackGrid(Ls,UGrid);
 
-  std::cout << GridLogMessage << "Making s innermost grids"<<std::endl;
   GridCartesian         * sUGrid   = SpaceTimeGrid::makeFourDimDWFGrid(GridDefaultLatt(),GridDefaultMpi());
   GridRedBlackCartesian * sUrbGrid = SpaceTimeGrid::makeFourDimRedBlackGrid(sUGrid);
   GridCartesian         * sFGrid   = SpaceTimeGrid::makeFiveDimDWFGrid(Ls,UGrid);
@@ -80,9 +138,9 @@ int main (int argc, char ** argv)
 
   std::cout << GridLogMessage << "Initialising 4d RNG" << std::endl;
   GridParallelRNG          RNG4(UGrid);  RNG4.SeedUniqueString(std::string("The 4D RNG"));
+
   std::cout << GridLogMessage << "Initialising 5d RNG" << std::endl;
   GridParallelRNG          RNG5(FGrid);  RNG5.SeedUniqueString(std::string("The 5D RNG"));
-  std::cout << GridLogMessage << "Initialised RNGs" << std::endl;
 
   LatticeFermionF src   (FGrid); random(RNG5,src);
 #if 0
@@ -100,7 +158,6 @@ int main (int argc, char ** argv)
   src = src*N2;
 #endif
 
-
   LatticeFermionF result(FGrid); result=Zero();
   LatticeFermionF    ref(FGrid);    ref=Zero();
   LatticeFermionF    tmp(FGrid);
@@ -108,29 +165,31 @@ int main (int argc, char ** argv)
 
   std::cout << GridLogMessage << "Drawing gauge field" << std::endl;
   LatticeGaugeFieldF Umu(UGrid);
+  LatticeGaugeFieldF UmuCopy(UGrid);
   SU<Nc>::HotConfiguration(RNG4,Umu);
+  UmuCopy=Umu;
   std::cout << GridLogMessage << "Random gauge initialised " << std::endl;
-#if 0
-  Umu=1.0;
-  for(int mu=0;mu<Nd;mu++){
-    LatticeColourMatrixF ttmp(UGrid);
-    ttmp = PeekIndex<LorentzIndex>(Umu,mu);
-    //    if (mu !=2 ) ttmp = 0;
-    //    ttmp = ttmp* pow(10.0,mu);
-    PokeIndex<LorentzIndex>(Umu,ttmp,mu);
-  }
-  std::cout << GridLogMessage << "Forced to diagonal " << std::endl;
-#endif
+
+  ////////////////////////////////////
+  // Apply BCs
+  ////////////////////////////////////
+  Coordinate Block(4);
+  for(int d=0;d<4;d++)  Block[d]= Dirichlet[d+1];
+
+  std::cout << GridLogMessage << "Applying BCs for Dirichlet Block5 " << Dirichlet << std::endl;
+  std::cout << GridLogMessage << "Applying BCs for Dirichlet Block4 " << Block << std::endl;
+
+  DirichletFilter<LatticeGaugeFieldF> Filter(Block);
+  Filter.applyFilter(Umu);
   
   ////////////////////////////////////
   // Naive wilson implementation
   ////////////////////////////////////
-  // replicate across fifth dimension
-  //  LatticeGaugeFieldF Umu5d(FGrid);
   std::vector<LatticeColourMatrixF> U(4,UGrid);
   for(int mu=0;mu<Nd;mu++){
     U[mu] = PeekIndex<LorentzIndex>(Umu,mu);
   }
+
   std::cout << GridLogMessage << "Setting up Cshift based reference " << std::endl;
 
   if (1)
@@ -191,11 +250,13 @@ int main (int argc, char ** argv)
   std::cout << GridLogMessage<< "*****************************************************************" <<std::endl;
 
   DomainWallFermionF Dw(Umu,*FGrid,*FrbGrid,*UGrid,*UrbGrid,mass,M5);
+  Dw.DirichletBlock(Dirichlet);
+  Dw.ImportGauge(Umu);
+  
   int ncall =300;
 
   if (1) {
     FGrid->Barrier();
-    Dw.ZeroCounters();
     Dw.Dhop(src,result,0);
     std::cout<<GridLogMessage<<"Called warmup"<<std::endl;
     double t0=usecond();
@@ -220,29 +281,20 @@ int main (int argc, char ** argv)
     double data_mem = (volume * (2*Nd+1)*Nd*Nc + (volume/Ls) *2*Nd*Nc*Nc) * simdwidth / nsimd * ncall / (1024.*1024.*1024.);
 
     std::cout<<GridLogMessage << "Called Dw "<<ncall<<" times in "<<t1-t0<<" us"<<std::endl;
-    //    std::cout<<GridLogMessage << "norm result "<< norm2(result)<<std::endl;
-    //    std::cout<<GridLogMessage << "norm ref    "<< norm2(ref)<<std::endl;
     std::cout<<GridLogMessage << "mflop/s =   "<< flops/(t1-t0)<<std::endl;
     std::cout<<GridLogMessage << "mflop/s per rank =  "<< flops/(t1-t0)/NP<<std::endl;
     std::cout<<GridLogMessage << "mflop/s per node =  "<< flops/(t1-t0)/NN<<std::endl;
-    std::cout<<GridLogMessage << "RF  GiB/s (base 2) =   "<< 1000000. * data_rf/((t1-t0))<<std::endl;
-    std::cout<<GridLogMessage << "mem GiB/s (base 2) =   "<< 1000000. * data_mem/((t1-t0))<<std::endl;
+    //    std::cout<<GridLogMessage << "RF  GiB/s (base 2) =   "<< 1000000. * data_rf/((t1-t0))<<std::endl;
+    //    std::cout<<GridLogMessage << "mem GiB/s (base 2) =   "<< 1000000. * data_mem/((t1-t0))<<std::endl;
     err = ref-result;
     std::cout<<GridLogMessage << "norm diff   "<< norm2(err)<<std::endl;
-    //exit(0);
 
     if(( norm2(err)>1.0e-4) ) {
-      /*
-      std::cout << "RESULT\n " << result<<std::endl;
-      std::cout << "REF   \n " << ref   <<std::endl;
-      std::cout << "ERR   \n " << err   <<std::endl;
-      */
       std::cout<<GridLogMessage << "WRONG RESULT" << std::endl;
       FGrid->Barrier();
       exit(-1);
     }
     assert (norm2(err)< 1.0e-4 );
-    Dw.Report();
   }
 
   if (1)
@@ -286,21 +338,20 @@ int main (int argc, char ** argv)
     }
     ref = -0.5*ref;
   }
-  //  dump=1;
-  Dw.Dhop(src,result,1);
+
+  Dw.Dhop(src,result,DaggerYes);
+
+  std::cout << GridLogMessage << "----------------------------------------------------------------" << std::endl;
   std::cout << GridLogMessage << "Compare to naive wilson implementation Dag to verify correctness" << std::endl;
+  std::cout << GridLogMessage << "----------------------------------------------------------------" << std::endl;
+
   std::cout<<GridLogMessage << "Called DwDag"<<std::endl;
   std::cout<<GridLogMessage << "norm dag result "<< norm2(result)<<std::endl;
   std::cout<<GridLogMessage << "norm dag ref    "<< norm2(ref)<<std::endl;
   err = ref-result;
   std::cout<<GridLogMessage << "norm dag diff   "<< norm2(err)<<std::endl;
-  if((norm2(err)>1.0e-4)){
-/*
-	std::cout<< "DAG RESULT\n "  <<ref     << std::endl;
-	std::cout<< "DAG sRESULT\n " <<result  << std::endl;
-	std::cout<< "DAG ERR   \n "  << err    <<std::endl;
-*/
-  }
+  assert((norm2(err)<1.0e-4));
+  
   LatticeFermionF src_e (FrbGrid);
   LatticeFermionF src_o (FrbGrid);
   LatticeFermionF r_e   (FrbGrid);
@@ -330,7 +381,6 @@ int main (int argc, char ** argv)
   if ( WilsonKernelsStatic::Opt == WilsonKernelsStatic::OptInlineAsm ) std::cout << GridLogMessage<< "* Using Asm Nc=3   WilsonKernels" <<std::endl;
   std::cout << GridLogMessage<< "*********************************************************" <<std::endl;
   {
-    Dw.ZeroCounters();
     FGrid->Barrier();
     Dw.DhopEO(src_o,r_e,DaggerNo);
     double t0=usecond();
@@ -352,7 +402,6 @@ int main (int argc, char ** argv)
     std::cout<<GridLogMessage << "Deo mflop/s =   "<< flops/(t1-t0)<<std::endl;
     std::cout<<GridLogMessage << "Deo mflop/s per rank   "<< flops/(t1-t0)/NP<<std::endl;
     std::cout<<GridLogMessage << "Deo mflop/s per node   "<< flops/(t1-t0)/NN<<std::endl;
-    Dw.Report();
   }
   Dw.DhopEO(src_o,r_e,DaggerNo);
   Dw.DhopOE(src_e,r_o,DaggerNo);
@@ -367,13 +416,7 @@ int main (int argc, char ** argv)
 
   err = r_eo-result;
   std::cout<<GridLogMessage << "norm diff   "<< norm2(err)<<std::endl;
-  if((norm2(err)>1.0e-4)){
-    /*
-	std::cout<< "Deo RESULT\n " <<r_eo << std::endl;
-	std::cout<< "Deo REF\n " <<result  << std::endl;
-	std::cout<< "Deo ERR   \n " << err <<std::endl;
-    */
-  }
+  assert(norm2(err)<1.0e-4);
 
   pickCheckerboard(Even,src_e,err);
   pickCheckerboard(Odd,src_o,err);
@@ -382,6 +425,4 @@ int main (int argc, char ** argv)
 
   assert(norm2(src_e)<1.0e-4);
   assert(norm2(src_o)<1.0e-4);
-  Grid_finalize();
-  exit(0);
 }

systems/Crusher/comms.slurm

@@ -0,0 +1,26 @@
+#!/bin/bash
+# Begin LSF Directives
+#SBATCH -A LGT104
+#SBATCH -t 01:00:00
+##SBATCH -U openmpThu
+#SBATCH -p ecp
+#SBATCH -J comms
+#SBATCH -o comms.%J
+#SBATCH -e comms.%J
+#SBATCH -N 1
+#SBATCH -n 2
+
+DIR=.
+module list
+export MPIR_CVAR_GPU_EAGER_DEVICE_MEM=0
+export MPICH_GPU_SUPPORT_ENABLED=1
+#export MPICH_SMP_SINGLE_COPY_MODE=XPMEM
+#export MPICH_SMP_SINGLE_COPY_MODE=CMA
+export MPICH_SMP_SINGLE_COPY_MODE=NONE
+export OMP_NUM_THREADS=8
+
+AT=8
+echo MPICH_SMP_SINGLE_COPY_MODE $MPICH_SMP_SINGLE_COPY_MODE
+PARAMS=" --accelerator-threads ${AT} --grid 64.64.32.32 --mpi 2.1.1.1 "
+srun -n2 --label -c$OMP_NUM_THREADS --gpus-per-task=1 ./mpiwrapper.sh ./benchmarks/Benchmark_comms_host_device $PARAMS
+

systems/Crusher/config-command

@@ -5,6 +5,8 @@
 --enable-gen-simd-width=64 \
 --enable-simd=GPU \
 --disable-fermion-reps \
+--with-gmp=$OLCF_GMP_ROOT \
+--with-mpfr=/opt/cray/pe/gcc/mpfr/3.1.4/ \
 --disable-gparity \
 CXX=hipcc MPICXX=mpicxx \
 CXXFLAGS="-fPIC -I/opt/rocm-4.5.0/include/ -std=c++14 -I${MPICH_DIR}/include " \

systems/Crusher/dwf.slurm

@@ -3,28 +3,28 @@
 #SBATCH -A LGT104
 #SBATCH -t 01:00:00
 ##SBATCH -U openmpThu
-##SBATCH -p ecp
 #SBATCH -J DWF
 #SBATCH -o DWF.%J
 #SBATCH -e DWF.%J
 #SBATCH -N 1
-#SBATCH -n 1
+#SBATCH -n 8
 #SBATCH --exclusive
+#SBATCH --gpu-bind=map_gpu:0,1,2,3,7,6,5,4
 
 DIR=.
 module list
-#export MPIR_CVAR_GPU_EAGER_DEVICE_MEM=0
+export MPIR_CVAR_GPU_EAGER_DEVICE_MEM=0
 export MPICH_GPU_SUPPORT_ENABLED=1
-export MPICH_SMP_SINGLE_COPY_MODE=XPMEM
-#export MPICH_SMP_SINGLE_COPY_MODE=NONE
+#export MPICH_SMP_SINGLE_COPY_MODE=XPMEM
+export MPICH_SMP_SINGLE_COPY_MODE=NONE
 #export MPICH_SMP_SINGLE_COPY_MODE=CMA
 export OMP_NUM_THREADS=1
 
-AT=8
 echo MPICH_SMP_SINGLE_COPY_MODE $MPICH_SMP_SINGLE_COPY_MODE
 
-PARAMS=" --accelerator-threads ${AT} --grid 24.24.24.24 --shm-mpi 0 --mpi 1.1.1.1"
-
-srun --gpus-per-task 1 -n1 ./benchmarks/Benchmark_dwf_fp32 $PARAMS
+PARAMS=" --accelerator-threads 16 --grid 32.32.32.256 --mpi 1.1.1.8 --comms-overlap --shm 2048 --shm-mpi 0"
+echo $PARAMS
+srun --gpus-per-task 1 -n8  ./benchmarks/Benchmark_dwf_fp32 $PARAMS
+
 
 

systems/Crusher/dwf8.slurm

@@ -6,22 +6,43 @@
 #SBATCH -J DWF
 #SBATCH -o DWF.%J
 #SBATCH -e DWF.%J
-#SBATCH -N 1
-#SBATCH -n 8
+#SBATCH -N 8
+#SBATCH -n 64
 #SBATCH --exclusive
+#SBATCH --gpu-bind=map_gpu:0,1,2,3,7,6,5,4
 
 DIR=.
 module list
+export MPICH_OFI_NIC_POLICY=GPU
 export MPIR_CVAR_GPU_EAGER_DEVICE_MEM=0
 export MPICH_GPU_SUPPORT_ENABLED=1
-export MPICH_SMP_SINGLE_COPY_MODE=XPMEM
-#export MPICH_SMP_SINGLE_COPY_MODE=NONE
+#export MPICH_SMP_SINGLE_COPY_MODE=XPMEM
 #export MPICH_SMP_SINGLE_COPY_MODE=CMA
+export MPICH_SMP_SINGLE_COPY_MODE=NONE
 export OMP_NUM_THREADS=1
 
 echo MPICH_SMP_SINGLE_COPY_MODE $MPICH_SMP_SINGLE_COPY_MODE
-PARAMS=" --accelerator-threads 8 --grid 32.64.64.64 --mpi 1.2.2.2 --comms-overlap --shm 2048 --shm-mpi 0"
 
-srun --gpus-per-task 1 -n8 ./mpiwrapper.sh ./benchmarks/Benchmark_dwf_fp32 $PARAMS
+PARAMS=" --accelerator-threads 16 --grid 64.64.64.256 --mpi 2.2.2.8 --comms-overlap --shm 2048 --shm-mpi 0"
+echo $PARAMS
+#srun --gpus-per-task 1 -N8 -n64  ./benchmarks/Benchmark_dwf_fp32 $PARAMS > dwf.64.64.64.256.8node
+
+
+PARAMS=" --accelerator-threads 16 --grid 64.64.64.32 --mpi 4.4.4.1 --comms-overlap --shm 2048 --shm-mpi 1"
+echo $PARAMS
+srun --gpus-per-task 1 -N8 -n64  ./benchmarks/Benchmark_dwf_fp32 $PARAMS > dwf.64.64.64.32.8node
+
+PARAMS=" --accelerator-threads 16 --grid 64.64.64.32 --mpi 4.4.4.1 --comms-overlap --shm 2048 --shm-mpi 0"
+echo $PARAMS
+#srun --gpus-per-task 1 -N8 -n64  ./benchmarks/Benchmark_dwf_fp32 $PARAMS > dwf.64.64.64.32.8node.shm0
+
+PARAMS=" --accelerator-threads 16 --grid 64.64.64.32 --mpi 2.2.2.8 --comms-overlap --shm 2048 --shm-mpi 1"
+echo $PARAMS
+#srun --gpus-per-task 1 -N8 -n64  ./benchmarks/Benchmark_ITT $PARAMS > itt.8node
+
+PARAMS=" --accelerator-threads 16 --grid 64.64.64.32 --mpi 2.2.2.8 --comms-overlap --shm 2048 --shm-mpi 0"
+echo $PARAMS
+#srun --gpus-per-task 1 -N8 -n64  ./benchmarks/Benchmark_ITT $PARAMS > itt.8node_shm0
+
 
 

systems/Crusher/mpiwrapper.sh

@@ -1,10 +1,11 @@
 #!/bin/bash
 
 lrank=$SLURM_LOCALID
+lgpu=(0 1 2 3 7 6 5 4)
 
-export ROCR_VISIBLE_DEVICES=$SLURM_LOCALID
+export ROCR_VISIBLE_DEVICES=${lgpu[$lrank]}
 
-echo "`hostname` - $lrank device=$ROCR_VISIBLE_DEVICES binding=$BINDING"
+echo "`hostname` - $lrank device=$ROCR_VISIBLE_DEVICES "
 
 $*
 

systems/Crusher/sourceme.sh

@@ -3,3 +3,4 @@ module load rocm/4.5.0
 module load gmp
 module load cray-fftw
 module load craype-accel-amd-gfx90a
+export LD_LIBRARY_PATH=/opt/gcc/mpfr/3.1.4/lib:$LD_LIBRARY_PATH

systems/Spock/config-command

@@ -6,6 +6,8 @@
 --enable-simd=GPU \
 --disable-fermion-reps \
 --disable-gparity \
+--with-gmp=$OLCF_GMP_ROOT \
+--with-mpfr=/opt/cray/pe/gcc/mpfr/3.1.4/ \
 CXX=hipcc MPICXX=mpicxx \
 CXXFLAGS="-fPIC -I/opt/rocm-4.3.0/include/ -std=c++14 -I${MPICH_DIR}/include " \
 --prefix=/ccs/home/chulwoo/Grid \

systems/Spock/dwf8.slurm

@@ -1,8 +1,7 @@
 #!/bin/bash
 # Begin LSF Directives
 #SBATCH -A LGT104
-#SBATCH -t 01:00:00
-##SBATCH -U openmpThu
+#SBATCH -t 3:00:00
 #SBATCH -p ecp
 #SBATCH -J DWF
 #SBATCH -o DWF.%J
@@ -14,13 +13,12 @@ DIR=.
 module list
 export MPIR_CVAR_GPU_EAGER_DEVICE_MEM=0
 export MPICH_GPU_SUPPORT_ENABLED=1
-#export MPICH_SMP_SINGLE_COPY_MODE=XPMEM
-export MPICH_SMP_SINGLE_COPY_MODE=NONE
-#export MPICH_SMP_SINGLE_COPY_MODE=CMA
+export MPICH_SMP_SINGLE_COPY_MODE=CMA
+
 export OMP_NUM_THREADS=8
 
 AT=8
 echo MPICH_SMP_SINGLE_COPY_MODE $MPICH_SMP_SINGLE_COPY_MODE
-PARAMS=" --accelerator-threads ${AT} --grid 32.64.64.64 --mpi 1.2.2.2 --comms-overlap --shm 2048 --shm-mpi 0"
-srun -n8 --label -c$OMP_NUM_THREADS --gpus-per-task=1 ./mpiwrapper.sh ./benchmarks/Benchmark_dwf_fp32 $PARAMS
+PARAMS=" --accelerator-threads ${AT} --grid 16.16.16.48 --mpi 1.2.2.2 --comms-overlap --shm 2048 --shm-mpi 0"
+srun -N2 -n8 --label -c$OMP_NUM_THREADS --gpus-per-task=1 ./mpiwrapper.sh ./HMC/Mobius2p1f_DD_RHMC $PARAMS
 

systems/Spock/sourceme.sh

@@ -1,5 +1,9 @@
+module load emacs
 module load PrgEnv-gnu
-module load rocm/4.3.0
+module load rocm/4.5.0
 module load gmp
 module load cray-fftw
 module load craype-accel-amd-gfx908
+export MPIR_CVAR_GPU_EAGER_DEVICE_MEM=0
+export MPICH_GPU_SUPPORT_ENABLED=1
+export LD_LIBRARY_PATH=/opt/cray/pe/gcc/mpfr/3.1.4/lib/:$LD_LIBRARY_PATH

systems/Tursa/dwf.4node.perf

@@ -1,25 +1,25 @@
-tu-c0r0n00 - 0 device=0 binding=--interleave=0,1
-tu-c0r0n00 - 1 device=1 binding=--interleave=2,3
-tu-c0r0n09 - 1 device=1 binding=--interleave=2,3
-tu-c0r0n00 - 2 device=2 binding=--interleave=4,5
-tu-c0r0n06 - 0 device=0 binding=--interleave=0,1
-tu-c0r0n06 - 1 device=1 binding=--interleave=2,3
-tu-c0r0n09 - 0 device=0 binding=--interleave=0,1
-tu-c0r0n09 - 2 device=2 binding=--interleave=4,5
-tu-c0r0n03 - 1 device=1 binding=--interleave=2,3
-tu-c0r0n06 - 2 device=2 binding=--interleave=4,5
-tu-c0r0n09 - 3 device=3 binding=--interleave=6,7
-tu-c0r0n00 - 3 device=3 binding=--interleave=6,7
-tu-c0r0n03 - 0 device=0 binding=--interleave=0,1
-tu-c0r0n03 - 2 device=2 binding=--interleave=4,5
-tu-c0r0n06 - 3 device=3 binding=--interleave=6,7
-tu-c0r0n03 - 3 device=3 binding=--interleave=6,7
+tu-c0r3n00 - 0 device=0 binding=--interleave=0,1
+tu-c0r3n00 - 1 device=1 binding=--interleave=2,3
+tu-c0r3n00 - 2 device=2 binding=--interleave=4,5
+tu-c0r3n00 - 3 device=3 binding=--interleave=6,7
+tu-c0r3n06 - 1 device=1 binding=--interleave=2,3
+tu-c0r3n06 - 3 device=3 binding=--interleave=6,7
+tu-c0r3n06 - 0 device=0 binding=--interleave=0,1
+tu-c0r3n06 - 2 device=2 binding=--interleave=4,5
+tu-c0r3n03 - 1 device=1 binding=--interleave=2,3
+tu-c0r3n03 - 2 device=2 binding=--interleave=4,5
+tu-c0r3n03 - 0 device=0 binding=--interleave=0,1
+tu-c0r3n03 - 3 device=3 binding=--interleave=6,7
+tu-c0r3n09 - 0 device=0 binding=--interleave=0,1
+tu-c0r3n09 - 1 device=1 binding=--interleave=2,3
+tu-c0r3n09 - 2 device=2 binding=--interleave=4,5
+tu-c0r3n09 - 3 device=3 binding=--interleave=6,7
 OPENMPI detected
 AcceleratorCudaInit: using default device 
-AcceleratorCudaInit: assume user either uses a) IBM jsrun, or 
+AcceleratorCudaInit: assume user either uses
+AcceleratorCudaInit: a) IBM jsrun, or 
 AcceleratorCudaInit: b) invokes through a wrapping script to set CUDA_VISIBLE_DEVICES, UCX_NET_DEVICES, and numa binding 
-AcceleratorCudaInit: Configure options --enable-summit, --enable-select-gpu=no 
-AcceleratorCudaInit: ================================================
+AcceleratorCudaInit: Configure options --enable-setdevice=no 
 OPENMPI detected
 AcceleratorCudaInit[0]: ========================
 AcceleratorCudaInit[0]: Device Number    : 0
@@ -33,11 +33,41 @@ AcceleratorCudaInit[0]:   pciBusID: 3
 AcceleratorCudaInit[0]:   pciDeviceID: 0 
 AcceleratorCudaInit[0]: maxGridSize (2147483647,65535,65535)
 AcceleratorCudaInit: using default device 
-AcceleratorCudaInit: assume user either uses a) IBM jsrun, or 
+AcceleratorCudaInit: assume user either uses
+AcceleratorCudaInit: a) IBM jsrun, or 
 AcceleratorCudaInit: b) invokes through a wrapping script to set CUDA_VISIBLE_DEVICES, UCX_NET_DEVICES, and numa binding 
-AcceleratorCudaInit: Configure options --enable-summit, --enable-select-gpu=no 
-AcceleratorCudaInit: ================================================
+AcceleratorCudaInit: Configure options --enable-setdevice=no 
 OPENMPI detected
+AcceleratorCudaInit: using default device 
+AcceleratorCudaInit: assume user either uses
+AcceleratorCudaInit: a) IBM jsrun, or 
+AcceleratorCudaInit: b) invokes through a wrapping script to set CUDA_VISIBLE_DEVICES, UCX_NET_DEVICES, and numa binding 
+AcceleratorCudaInit: Configure options --enable-setdevice=no 
+OPENMPI detected
+AcceleratorCudaInit: using default device 
+AcceleratorCudaInit: assume user either uses
+AcceleratorCudaInit: a) IBM jsrun, or 
+AcceleratorCudaInit: b) invokes through a wrapping script to set CUDA_VISIBLE_DEVICES, UCX_NET_DEVICES, and numa binding 
+AcceleratorCudaInit: Configure options --enable-setdevice=no 
+OPENMPI detected
+AcceleratorCudaInit: using default device 
+AcceleratorCudaInit: assume user either uses
+AcceleratorCudaInit: a) IBM jsrun, or 
+AcceleratorCudaInit: b) invokes through a wrapping script to set CUDA_VISIBLE_DEVICES, UCX_NET_DEVICES, and numa binding 
+AcceleratorCudaInit: Configure options --enable-setdevice=no 
+OPENMPI detected
+OPENMPI detected
+AcceleratorCudaInit: using default device 
+AcceleratorCudaInit: assume user either uses
+AcceleratorCudaInit: a) IBM jsrun, or 
+AcceleratorCudaInit: b) invokes through a wrapping script to set CUDA_VISIBLE_DEVICES, UCX_NET_DEVICES, and numa binding 
+AcceleratorCudaInit: Configure options --enable-setdevice=no 
+OPENMPI detected
+AcceleratorCudaInit: using default device 
+AcceleratorCudaInit: assume user either uses
+AcceleratorCudaInit: a) IBM jsrun, or 
+AcceleratorCudaInit: b) invokes through a wrapping script to set CUDA_VISIBLE_DEVICES, UCX_NET_DEVICES, and numa binding 
+AcceleratorCudaInit: Configure options --enable-setdevice=no 
 AcceleratorCudaInit[0]: ========================
 AcceleratorCudaInit[0]: Device Number    : 0
 AcceleratorCudaInit[0]: ========================
@@ -50,43 +80,25 @@ AcceleratorCudaInit[0]:   pciBusID: 3
 AcceleratorCudaInit[0]:   pciDeviceID: 0 
 AcceleratorCudaInit[0]: maxGridSize (2147483647,65535,65535)
 AcceleratorCudaInit: using default device 
-AcceleratorCudaInit: assume user either uses a) IBM jsrun, or 
+AcceleratorCudaInit: assume user either uses
+AcceleratorCudaInit: a) IBM jsrun, or 
 AcceleratorCudaInit: b) invokes through a wrapping script to set CUDA_VISIBLE_DEVICES, UCX_NET_DEVICES, and numa binding 
-AcceleratorCudaInit: Configure options --enable-summit, --enable-select-gpu=no 
+AcceleratorCudaInit: Configure options --enable-setdevice=no 
+local rank 1 device 0 bus id: 0000:44:00.0
 AcceleratorCudaInit: ================================================
-OPENMPI detected
-AcceleratorCudaInit: using default device 
-AcceleratorCudaInit: assume user either uses a) IBM jsrun, or 
-AcceleratorCudaInit: b) invokes through a wrapping script to set CUDA_VISIBLE_DEVICES, UCX_NET_DEVICES, and numa binding 
-AcceleratorCudaInit: Configure options --enable-summit, --enable-select-gpu=no 
+local rank 0 device 0 bus id: 0000:03:00.0
 AcceleratorCudaInit: ================================================
-OPENMPI detected
-AcceleratorCudaInit: using default device 
-AcceleratorCudaInit: assume user either uses a) IBM jsrun, or 
-AcceleratorCudaInit: b) invokes through a wrapping script to set CUDA_VISIBLE_DEVICES, UCX_NET_DEVICES, and numa binding 
-AcceleratorCudaInit: Configure options --enable-summit, --enable-select-gpu=no 
 AcceleratorCudaInit: ================================================
-OPENMPI detected
-AcceleratorCudaInit: using default device 
-AcceleratorCudaInit: assume user either uses a) IBM jsrun, or 
-AcceleratorCudaInit: b) invokes through a wrapping script to set CUDA_VISIBLE_DEVICES, UCX_NET_DEVICES, and numa binding 
-AcceleratorCudaInit: Configure options --enable-summit, --enable-select-gpu=no 
 AcceleratorCudaInit: ================================================
-OPENMPI detected
-AcceleratorCudaInit: using default device 
-AcceleratorCudaInit: assume user either uses a) IBM jsrun, or 
-AcceleratorCudaInit: b) invokes through a wrapping script to set CUDA_VISIBLE_DEVICES, UCX_NET_DEVICES, and numa binding 
-AcceleratorCudaInit: Configure options --enable-summit, --enable-select-gpu=no 
 AcceleratorCudaInit: ================================================
-OPENMPI detected
-AcceleratorCudaInit: using default device 
-AcceleratorCudaInit: assume user either uses a) IBM jsrun, or 
-AcceleratorCudaInit: b) invokes through a wrapping script to set CUDA_VISIBLE_DEVICES, UCX_NET_DEVICES, and numa binding 
-AcceleratorCudaInit: Configure options --enable-summit, --enable-select-gpu=no 
 AcceleratorCudaInit: ================================================
+local rank 0 device 0 bus id: 0000:03:00.0
+AcceleratorCudaInit: ================================================
+AcceleratorCudaInit: ================================================
+local rank 2 device 0 bus id: 0000:84:00.0
 SharedMemoryMpi:  World communicator of size 16
 SharedMemoryMpi:  Node  communicator of size 4
-0SharedMemoryMpi:  SharedMemoryMPI.cc acceleratorAllocDevice 2147483648bytes at 0x7fcd80000000 for comms buffers 
+0SharedMemoryMpi:  SharedMemoryMPI.cc acceleratorAllocDevice 2147483648bytes at 0x153960000000 for comms buffers 
 Setting up IPC
 
 __|__|__|__|__|__|__|__|__|__|__|__|__|__|__
@@ -116,7 +128,7 @@ This program is distributed in the hope that it will be useful,
 but WITHOUT ANY WARRANTY; without even the implied warranty of
 MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
 GNU General Public License for more details.
-Current Grid git commit hash=9d2238148c56e3fbadfa95dcabf2b83d4bde14cd: (HEAD -> develop) uncommited changes
+Current Grid git commit hash=da06d15f73184ceb15d66d4e7e702b02fed7b940: (HEAD -> feature/dirichlet, develop) uncommited changes
 
 Grid : Message : ================================================ 
 Grid : Message : MPI is initialised and logging filters activated 
@@ -124,122 +136,102 @@ Grid : Message : ================================================
 Grid : Message : Requested 2147483648 byte stencil comms buffers 
 Grid : Message : MemoryManager Cache 34004218675 bytes 
 Grid : Message : MemoryManager::Init() setting up
-Grid : Message : MemoryManager::Init() cache pool for recent allocations: SMALL 32 LARGE 8
+Grid : Message : MemoryManager::Init() cache pool for recent allocations: SMALL 8 LARGE 2
 Grid : Message : MemoryManager::Init() Non unified: Caching accelerator data in dedicated memory
 Grid : Message : MemoryManager::Init() Using cudaMalloc
-Grid : Message : 1.198523 s : Grid Layout
-Grid : Message : 1.198530 s : 	Global lattice size  : 64 64 64 64 
-Grid : Message : 1.198534 s : 	OpenMP threads       : 4
-Grid : Message : 1.198535 s : 	MPI tasks            : 2 2 2 2 
-Grid : Message : 1.397615 s : Making s innermost grids
-Grid : Message : 1.441828 s : Initialising 4d RNG
-Grid : Message : 1.547973 s : Intialising parallel RNG with unique string 'The 4D RNG'
-Grid : Message : 1.547998 s : Seed SHA256: 49db4542db694e3b1a74bf2592a8c1b83bfebbe18401693c2609a4c3af1
-Grid : Message : 1.954777 s : Initialising 5d RNG
-Grid : Message : 3.633825 s : Intialising parallel RNG with unique string 'The 5D RNG'
-Grid : Message : 3.633869 s : Seed SHA256: b6316f2fac44ce14111f93e0296389330b077bfd0a7b359f781c58589f8a
-Grid : Message : 12.162710 s : Initialised RNGs
-Grid : Message : 15.882520 s : Drawing gauge field
-Grid : Message : 15.816362 s : Random gauge initialised 
-Grid : Message : 17.279671 s : Setting up Cshift based reference 
-Grid : Message : 26.331426 s : *****************************************************************
-Grid : Message : 26.331452 s : * Kernel options --dslash-generic, --dslash-unroll, --dslash-asm
-Grid : Message : 26.331454 s : *****************************************************************
-Grid : Message : 26.331456 s : *****************************************************************
-Grid : Message : 26.331458 s : * Benchmarking DomainWallFermionR::Dhop                  
-Grid : Message : 26.331459 s : * Vectorising space-time by 8
-Grid : Message : 26.331463 s : * VComplexF size is 64 B
-Grid : Message : 26.331465 s : * SINGLE precision 
-Grid : Message : 26.331467 s : * Using Overlapped Comms/Compute
-Grid : Message : 26.331468 s : * Using GENERIC Nc WilsonKernels
-Grid : Message : 26.331469 s : *****************************************************************
-Grid : Message : 28.413717 s : Called warmup
-Grid : Message : 56.418423 s : Called Dw 3000 times in 2.80047e+07 us
-Grid : Message : 56.418476 s : mflop/s =   3.79581e+07
-Grid : Message : 56.418479 s : mflop/s per rank =  2.37238e+06
-Grid : Message : 56.418481 s : mflop/s per node =  9.48953e+06
-Grid : Message : 56.418483 s : RF  GiB/s (base 2) =   77130
-Grid : Message : 56.418485 s : mem GiB/s (base 2) =   48206.3
-Grid : Message : 56.422076 s : norm diff   1.03481e-13
-Grid : Message : 56.456894 s : #### Dhop calls report 
-Grid : Message : 56.456899 s : WilsonFermion5D Number of DhopEO Calls   : 6002
-Grid : Message : 56.456903 s : WilsonFermion5D TotalTime   /Calls        : 4710.93 us
-Grid : Message : 56.456905 s : WilsonFermion5D CommTime    /Calls        : 3196.15 us
-Grid : Message : 56.456908 s : WilsonFermion5D FaceTime    /Calls        : 494.392 us
-Grid : Message : 56.456910 s : WilsonFermion5D ComputeTime1/Calls        : 44.4107 us
-Grid : Message : 56.456912 s : WilsonFermion5D ComputeTime2/Calls        : 1037.75 us
-Grid : Message : 56.456921 s : Average mflops/s per call                : 3.55691e+09
-Grid : Message : 56.456925 s : Average mflops/s per call per rank       : 2.22307e+08
-Grid : Message : 56.456928 s : Average mflops/s per call per node       : 8.89228e+08
-Grid : Message : 56.456930 s : Average mflops/s per call (full)         : 3.82915e+07
-Grid : Message : 56.456933 s : Average mflops/s per call per rank (full): 2.39322e+06
-Grid : Message : 56.456952 s : Average mflops/s per call per node (full): 9.57287e+06
-Grid : Message : 56.456954 s : WilsonFermion5D Stencil
-Grid : Message : 56.457016 s :  Stencil calls 3001
-Grid : Message : 56.457022 s :  Stencil halogtime 0
-Grid : Message : 56.457024 s :  Stencil gathertime 55.9154
-Grid : Message : 56.457026 s :  Stencil gathermtime 20.1073
-Grid : Message : 56.457028 s :  Stencil mergetime 18.5585
-Grid : Message : 56.457030 s :  Stencil decompresstime 0.0639787
-Grid : Message : 56.457032 s :  Stencil comms_bytes 4.02653e+08
-Grid : Message : 56.457034 s :  Stencil commtime 6379.93
-Grid : Message : 56.457036 s :  Stencil 63.1124 GB/s per rank
-Grid : Message : 56.457038 s :  Stencil 252.45 GB/s per node
-Grid : Message : 56.457040 s : WilsonFermion5D StencilEven
-Grid : Message : 56.457048 s : WilsonFermion5D StencilOdd
-Grid : Message : 56.457062 s : WilsonFermion5D Stencil     Reporti()
-Grid : Message : 56.457065 s : WilsonFermion5D StencilEven Reporti()
-Grid : Message : 56.457066 s : WilsonFermion5D StencilOdd  Reporti()
-Grid : Message : 79.259261 s : Compare to naive wilson implementation Dag to verify correctness
-Grid : Message : 79.259287 s : Called DwDag
-Grid : Message : 79.259288 s : norm dag result 12.0421
-Grid : Message : 79.271740 s : norm dag ref    12.0421
-Grid : Message : 79.287759 s : norm dag diff   7.63236e-14
-Grid : Message : 79.328100 s : Calling Deo and Doe and //assert Deo+Doe == Dunprec
-Grid : Message : 79.955951 s : src_e0.499997
-Grid : Message : 80.633620 s : src_o0.500003
-Grid : Message : 80.164163 s : *********************************************************
-Grid : Message : 80.164168 s : * Benchmarking DomainWallFermionF::DhopEO                
-Grid : Message : 80.164170 s : * Vectorising space-time by 8
-Grid : Message : 80.164172 s : * SINGLE precision 
-Grid : Message : 80.164174 s : * Using Overlapped Comms/Compute
-Grid : Message : 80.164177 s : * Using GENERIC Nc WilsonKernels
-Grid : Message : 80.164178 s : *********************************************************
-Grid : Message : 93.797635 s : Deo mflop/s =   3.93231e+07
-Grid : Message : 93.797670 s : Deo mflop/s per rank   2.45769e+06
-Grid : Message : 93.797672 s : Deo mflop/s per node   9.83077e+06
-Grid : Message : 93.797674 s : #### Dhop calls report 
-Grid : Message : 93.797675 s : WilsonFermion5D Number of DhopEO Calls   : 3001
-Grid : Message : 93.797677 s : WilsonFermion5D TotalTime   /Calls        : 4542.83 us
-Grid : Message : 93.797679 s : WilsonFermion5D CommTime    /Calls        : 2978.97 us
-Grid : Message : 93.797681 s : WilsonFermion5D FaceTime    /Calls        : 602.287 us
-Grid : Message : 93.797683 s : WilsonFermion5D ComputeTime1/Calls        : 67.1416 us
-Grid : Message : 93.797685 s : WilsonFermion5D ComputeTime2/Calls        : 1004.07 us
-Grid : Message : 93.797713 s : Average mflops/s per call                : 3.30731e+09
-Grid : Message : 93.797717 s : Average mflops/s per call per rank       : 2.06707e+08
-Grid : Message : 93.797719 s : Average mflops/s per call per node       : 8.26827e+08
-Grid : Message : 93.797721 s : Average mflops/s per call (full)         : 3.97084e+07
-Grid : Message : 93.797727 s : Average mflops/s per call per rank (full): 2.48178e+06
-Grid : Message : 93.797732 s : Average mflops/s per call per node (full): 9.92711e+06
-Grid : Message : 93.797735 s : WilsonFermion5D Stencil
-Grid : Message : 93.797746 s : WilsonFermion5D StencilEven
-Grid : Message : 93.797758 s : WilsonFermion5D StencilOdd
-Grid : Message : 93.797769 s :  Stencil calls 3001
-Grid : Message : 93.797773 s :  Stencil halogtime 0
-Grid : Message : 93.797776 s :  Stencil gathertime 56.7458
-Grid : Message : 93.797780 s :  Stencil gathermtime 22.6504
-Grid : Message : 93.797782 s :  Stencil mergetime 21.1913
-Grid : Message : 93.797786 s :  Stencil decompresstime 0.0556481
-Grid : Message : 93.797788 s :  Stencil comms_bytes 2.01327e+08
-Grid : Message : 93.797791 s :  Stencil commtime 2989.33
-Grid : Message : 93.797795 s :  Stencil 67.3484 GB/s per rank
-Grid : Message : 93.797798 s :  Stencil 269.394 GB/s per node
-Grid : Message : 93.797801 s : WilsonFermion5D Stencil     Reporti()
-Grid : Message : 93.797803 s : WilsonFermion5D StencilEven Reporti()
-Grid : Message : 93.797805 s : WilsonFermion5D StencilOdd  Reporti()
-Grid : Message : 93.873429 s : r_e6.02111
-Grid : Message : 93.879931 s : r_o6.02102
-Grid : Message : 93.885912 s : res12.0421
-Grid : Message : 94.876555 s : norm diff   0
-Grid : Message : 95.485643 s : norm diff even  0
-Grid : Message : 95.581236 s : norm diff odd   0
+Grid : Message : 1.875883 s : Grid Layout
+Grid : Message : 1.875893 s : 	Global lattice size  : 64 64 64 64 
+Grid : Message : 1.875897 s : 	OpenMP threads       : 4
+Grid : Message : 1.875898 s : 	MPI tasks            : 2 2 2 2 
+Grid : Message : 1.993571 s : Initialising 4d RNG
+Grid : Message : 2.881990 s : Intialising parallel RNG with unique string 'The 4D RNG'
+Grid : Message : 2.882370 s : Seed SHA256: 49db4542db694e3b1a74bf2592a8c1b83bfebbe18401693c2609a4c3af1
+Grid : Message : 2.495044 s : Initialising 5d RNG
+Grid : Message : 4.120900 s : Intialising parallel RNG with unique string 'The 5D RNG'
+Grid : Message : 4.121350 s : Seed SHA256: b6316f2fac44ce14111f93e0296389330b077bfd0a7b359f781c58589f8a
+Grid : Message : 15.268010 s : Drawing gauge field
+Grid : Message : 16.234025 s : Random gauge initialised 
+Grid : Message : 16.234057 s : Applying BCs 
+Grid : Message : 16.365565 s : Setting up Cshift based reference 
+Grid : Message : 44.512418 s : *****************************************************************
+Grid : Message : 44.512448 s : * Kernel options --dslash-generic, --dslash-unroll, --dslash-asm
+Grid : Message : 44.512450 s : *****************************************************************
+Grid : Message : 44.512451 s : *****************************************************************
+Grid : Message : 44.512452 s : * Benchmarking DomainWallFermionR::Dhop                  
+Grid : Message : 44.512453 s : * Vectorising space-time by 8
+Grid : Message : 44.512454 s : * VComplexF size is 64 B
+Grid : Message : 44.512456 s : * SINGLE precision 
+Grid : Message : 44.512459 s : * Using Overlapped Comms/Compute
+Grid : Message : 44.512460 s : * Using GENERIC Nc WilsonKernels
+Grid : Message : 44.512461 s : *****************************************************************
+Grid : Message : 46.389070 s : Called warmup
+Grid : Message : 49.211265 s : Called Dw 300 times in 2.82203e+06 us
+Grid : Message : 49.211295 s : mflop/s =   3.76681e+07
+Grid : Message : 49.211297 s : mflop/s per rank =  2.35425e+06
+Grid : Message : 49.211299 s : mflop/s per node =  9.41702e+06
+Grid : Message : 49.211301 s : RF  GiB/s (base 2) =   76540.6
+Grid : Message : 49.211308 s : mem GiB/s (base 2) =   47837.9
+Grid : Message : 49.214868 s : norm diff   1.06409e-13
+Grid : Message : 92.647781 s : Compare to naive wilson implementation Dag to verify correctness
+Grid : Message : 92.647816 s : Called DwDag
+Grid : Message : 92.647817 s : norm dag result 12.0421
+Grid : Message : 92.801806 s : norm dag ref    12.0421
+Grid : Message : 92.817724 s : norm dag diff   7.21921e-14
+Grid : Message : 92.858973 s : Calling Deo and Doe and //assert Deo+Doe == Dunprec
+Grid : Message : 93.210378 s : src_e0.499997
+Grid : Message : 93.583286 s : src_o0.500003
+Grid : Message : 93.682468 s : *********************************************************
+Grid : Message : 93.682471 s : * Benchmarking DomainWallFermionF::DhopEO                
+Grid : Message : 93.682472 s : * Vectorising space-time by 8
+Grid : Message : 93.682473 s : * SINGLE precision 
+Grid : Message : 93.682475 s : * Using Overlapped Comms/Compute
+Grid : Message : 93.682476 s : * Using GENERIC Nc WilsonKernels
+Grid : Message : 93.682477 s : *********************************************************
+Grid : Message : 95.162342 s : Deo mflop/s =   3.92487e+07
+Grid : Message : 95.162387 s : Deo mflop/s per rank   2.45305e+06
+Grid : Message : 95.162389 s : Deo mflop/s per node   9.81219e+06
+Grid : Message : 95.232801 s : r_e6.02111
+Grid : Message : 95.240061 s : r_o6.02102
+Grid : Message : 95.245975 s : res12.0421
+Grid : Message : 95.833402 s : norm diff   0
+Grid : Message : 96.573829 s : norm diff even  0
+Grid : Message : 96.868272 s : norm diff odd   0
+ Dirichlet block [0 64 64 32 32]
+Grid : Message : 97.756909 s : Grid Layout
+Grid : Message : 97.756911 s : 	Global lattice size  : 64 64 64 64 
+Grid : Message : 97.756921 s : 	OpenMP threads       : 4
+Grid : Message : 97.756922 s : 	MPI tasks            : 2 2 2 2 
+Grid : Message : 97.897085 s : Initialising 4d RNG
+Grid : Message : 97.965061 s : Intialising parallel RNG with unique string 'The 4D RNG'
+Grid : Message : 97.965097 s : Seed SHA256: 49db4542db694e3b1a74bf2592a8c1b83bfebbe18401693c2609a4c3af1
+Grid : Message : 98.367431 s : Initialising 5d RNG
+Grid : Message : 99.752745 s : Intialising parallel RNG with unique string 'The 5D RNG'
+Grid : Message : 99.752790 s : Seed SHA256: b6316f2fac44ce14111f93e0296389330b077bfd0a7b359f781c58589f8a
+Grid : Message : 111.290148 s : Drawing gauge field
+Grid : Message : 112.349289 s : Random gauge initialised 
+Grid : Message : 112.349320 s : Applying BCs 
+Grid : Message : 113.948740 s : Setting up Cshift based reference 
+Grid : Message : 140.320415 s : *****************************************************************
+Grid : Message : 140.320443 s : * Kernel options --dslash-generic, --dslash-unroll, --dslash-asm
+Grid : Message : 140.320444 s : *****************************************************************
+Grid : Message : 140.320445 s : *****************************************************************
+Grid : Message : 140.320446 s : * Benchmarking DomainWallFermionR::Dhop                  
+Grid : Message : 140.320447 s : * Vectorising space-time by 8
+Grid : Message : 140.320448 s : * VComplexF size is 64 B
+Grid : Message : 140.320450 s : * SINGLE precision 
+Grid : Message : 140.320451 s : * Using Overlapped Comms/Compute
+Grid : Message : 140.320452 s : * Using GENERIC Nc WilsonKernels
+Grid : Message : 140.320453 s : *****************************************************************
+Grid : Message : 142.296150 s : Called warmup
+Grid : Message : 144.397678 s : Called Dw 300 times in 2.36719e+06 us
+Grid : Message : 144.397700 s : mflop/s =   4.49058e+07
+Grid : Message : 144.397702 s : mflop/s per rank =  2.80661e+06
+Grid : Message : 144.397704 s : mflop/s per node =  1.12265e+07
+Grid : Message : 144.397706 s : RF  GiB/s (base 2) =   91247.6
+Grid : Message : 144.397708 s : mem GiB/s (base 2) =   57029.7
+Grid : Message : 144.401269 s : norm diff   9.78944e-14
+Grid : Message : 186.885460 s : Compare to naive wilson implementation Dag to verify correctness
+Grid : Message : 186.885492 s : Called DwDag
+Grid : Message : 186.885493 s : norm dag result 10.4157
+Grid : Message : 186.897154 s : norm dag ref    11.2266
+Grid : Message : 186.912538 s : norm dag diff   0.484633

systems/Tursa/dwf4.slurm

@@ -1,14 +1,13 @@
 #!/bin/bash
 #SBATCH -J dslash
-#SBATCH -A tc002
-#SBATCH -t 2:20:00
-#SBATCH --nodelist=tu-c0r0n[00,03,06,09]
+#SBATCH -A dp207
 #SBATCH --exclusive
 #SBATCH --nodes=4
 #SBATCH --ntasks=16
+#SBATCH --qos=standard
 #SBATCH --ntasks-per-node=4
 #SBATCH --cpus-per-task=8
-#SBATCH --time=12:00:00
+#SBATCH --time=0:05:00
 #SBATCH --partition=gpu
 #SBATCH --gres=gpu:4
 #SBATCH --output=%x.%j.out

systems/mac-arm/config-command-mpi

@@ -0,0 +1 @@
+CXX=mpicxx-openmpi-mp CXXFLAGS=-I/opt/local/include/ LDFLAGS=-L/opt/local/lib/ ../../configure --enable-simd=GEN --enable-debug --enable-comms=mpi

tests/core/Test_gparity.cc

@@ -55,6 +55,7 @@ static_assert(same_vComplex == 1, "Dirac Operators must have same underlying SIM
 int main (int argc, char ** argv)
 {
   int nu = 0;
+  int tbc_aprd = 0; //use antiperiodic BCs in the time direction?
   
   Grid_init(&argc,&argv);
 
@@ -62,6 +63,9 @@ int main (int argc, char ** argv)
     if(std::string(argv[i]) == "--Gparity-dir"){
       std::stringstream ss; ss << argv[i+1]; ss >> nu;
       std::cout << GridLogMessage << "Set Gparity direction to " << nu << std::endl;
+    }else if(std::string(argv[i]) == "--Tbc-APRD"){
+      tbc_aprd = 1;
+      std::cout << GridLogMessage << "Using antiperiodic BCs in the time direction" << std::endl;
     }
   }
 
@@ -155,13 +159,18 @@ int main (int argc, char ** argv)
 
   //Coordinate grid for reference
   LatticeInteger    xcoor_1f5(FGrid_1f);
-  LatticeCoordinate(xcoor_1f5,1+nu);
+  LatticeCoordinate(xcoor_1f5,1+nu); //note '1+nu'! This is because for 5D fields the s-direction is direction 0
   Replicate(src,src_1f);
   src_1f   = where( xcoor_1f5 >= Integer(L), 2.0*src_1f,src_1f );
 
   RealD mass=0.0;
   RealD M5=1.8;
-  StandardDiracOp Ddwf(Umu_1f,*FGrid_1f,*FrbGrid_1f,*UGrid_1f,*UrbGrid_1f,mass,M5 DOP_PARAMS);
+
+  //Standard Dirac op
+  AcceleratorVector<Complex,4> bc_std(Nd, 1.0);
+  if(tbc_aprd) bc_std[Nd-1] = -1.; //antiperiodic time BC
+  StandardDiracOp::ImplParams std_params(bc_std);
+  StandardDiracOp Ddwf(Umu_1f,*FGrid_1f,*FrbGrid_1f,*UGrid_1f,*UrbGrid_1f,mass,M5 DOP_PARAMS, std_params);
 
   StandardFermionField    src_o_1f(FrbGrid_1f);
   StandardFermionField result_o_1f(FrbGrid_1f);
@@ -172,9 +181,11 @@ int main (int argc, char ** argv)
   ConjugateGradient<StandardFermionField> CG(1.0e-8,10000);
   CG(HermOpEO,src_o_1f,result_o_1f);
   
-  //  const int nu = 3;
+  //Gparity Dirac op
   std::vector<int> twists(Nd,0);
   twists[nu] = 1;
+  if(tbc_aprd) twists[Nd-1] = 1;
+
   GparityDiracOp::ImplParams params;
   params.twists = twists;
   GparityDiracOp GPDdwf(Umu_2f,*FGrid_2f,*FrbGrid_2f,*UGrid_2f,*UrbGrid_2f,mass,M5 DOP_PARAMS,params);
@@ -271,8 +282,11 @@ int main (int argc, char ** argv)
   std::cout << "2f cb "<<result_o_2f.Checkerboard()<<std::endl;
   std::cout << "1f cb "<<result_o_1f.Checkerboard()<<std::endl;
 
-  std::cout << " result norms " <<norm2(result_o_2f)<<" " <<norm2(result_o_1f)<<std::endl;
+  //Compare norms
+  std::cout << " result norms 2f: " <<norm2(result_o_2f)<<" 1f: " <<norm2(result_o_1f)<<std::endl;
 
+
+  //Take the 2f solution and convert into the corresponding 1f solution (odd cb only)
   StandardFermionField    res0o  (FrbGrid_2f); 
   StandardFermionField    res1o  (FrbGrid_2f); 
   StandardFermionField    res0  (FGrid_2f); 
@@ -281,12 +295,13 @@ int main (int argc, char ** argv)
   res0=Zero();
   res1=Zero();
 
-  res0o = PeekIndex<0>(result_o_2f,0);
-  res1o = PeekIndex<0>(result_o_2f,1);
+  res0o = PeekIndex<0>(result_o_2f,0); //flavor 0, odd cb
+  res1o = PeekIndex<0>(result_o_2f,1); //flavor 1, odd cb
 
   std::cout << "res cb "<<res0o.Checkerboard()<<std::endl;
   std::cout << "res cb "<<res1o.Checkerboard()<<std::endl;
 
+  //poke odd onto non-cb field
   setCheckerboard(res0,res0o); 
   setCheckerboard(res1,res1o); 
 
@@ -296,12 +311,13 @@ int main (int argc, char ** argv)
   Replicate(res0,replica0);
   Replicate(res1,replica1);
 
+  //2nd half of doubled lattice has f=1
   replica = where( xcoor_1f5 >= Integer(L), replica1,replica0 );
 
   replica0 = Zero();
   setCheckerboard(replica0,result_o_1f);
 
-  std::cout << "Norm2 solutions is " <<norm2(replica)<<" "<< norm2(replica0)<<std::endl;
+  std::cout << "Norm2 solutions 1f reconstructed from 2f: " <<norm2(replica)<<" Actual 1f: "<< norm2(replica0)<<std::endl;
 
   replica = replica - replica0;
   

tests/core/Test_gparity_flavour.cc

@@ -0,0 +1,177 @@
+/*************************************************************************************
+
+Grid physics library, www.github.com/paboyle/Grid 
+
+Source file: ./tests/Test_gparity_flavour.cc
+
+Copyright (C) 2015-2017
+
+Author: Christopher Kelly <ckelly@bnl.gov>
+Author: Peter Boyle <paboyle@ph.ed.ac.uk>
+
+This program is free software; you can redistribute it and/or modify
+it under the terms of the GNU General Public License as published by
+the Free Software Foundation; either version 2 of the License, or
+(at your option) any later version.
+
+This program is distributed in the hope that it will be useful,
+but WITHOUT ANY WARRANTY; without even the implied warranty of
+MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+GNU General Public License for more details.
+
+You should have received a copy of the GNU General Public License along
+with this program; if not, write to the Free Software Foundation, Inc.,
+51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
+
+See the full license in the file "LICENSE" in the top level distribution directory
+*************************************************************************************/
+    /*  END LEGAL */
+#include <Grid/Grid.h>
+
+using namespace Grid;
+
+static constexpr double                      tolerance = 1.0e-6;
+static std::array<GparityFlavourMatrix, GparityFlavour::nSigma> testAlgebra;
+
+void print(const GparityFlavourMatrix &g)
+{
+  for(int i = 0; i < Ngp; i++)
+  {
+    std::cout << GridLogMessage << "(";
+    for(int j=0;j<Ngp;j++){
+      if ( abs( g(i,j)()() ) == 0 ) {
+        std::cout<< " 0";
+      } else if ( abs(g(i,j)()() - Complex(0,1)) == 0){
+        std::cout<< " i";
+      } else if ( abs(g(i,j)()() + Complex(0,1)) == 0){
+        std::cout<< "-i";
+      } else if ( abs(g(i,j)()() - Complex(1,0)) == 0){
+        std::cout<< " 1";
+      } else if ( abs(g(i,j)()() + Complex(1,0)) == 0){
+        std::cout<< "-1";
+      }
+      std::cout<<((j == Ngp-1) ? ")" : "," );
+    }
+    std::cout << std::endl;
+  }
+  std::cout << GridLogMessage << std::endl;
+}
+
+void createTestAlgebra(void)
+{
+  std::array<GparityFlavourMatrix, 3> testg;
+  const Complex             I(0., 1.), mI(0., -1.);
+
+  // 0 1
+  // 1 0
+  testg[0] = Zero();
+  testg[0](0, 1)()() = 1.;
+  testg[0](1, 0)()() = 1.;
+  std::cout << GridLogMessage << "test SigmaX= " << std::endl;
+  print(testg[0]);
+
+  // 0 -i
+  // i  0
+  testg[1] = Zero();
+  testg[1](0, 1)()() = mI;
+  testg[1](1, 0)()() = I;
+  std::cout << GridLogMessage << "test SigmaY= " << std::endl;
+  print(testg[1]);
+
+  // 1  0
+  // 0 -1
+  testg[2] = Zero();
+  testg[2](0, 0)()() = 1.0;
+  testg[2](1, 1)()() = -1.0;
+  std::cout << GridLogMessage << "test SigmaZ= " << std::endl;
+  print(testg[2]);
+
+  
+#define DEFINE_TEST_G(g, exp)\
+testAlgebra[GparityFlavour::Algebra::g]        = exp; \
+testAlgebra[GparityFlavour::Algebra::Minus##g] = -exp;
+  
+  DEFINE_TEST_G(SigmaX      , testg[0]);
+  DEFINE_TEST_G(SigmaY      , testg[1]);
+  DEFINE_TEST_G(SigmaZ      , testg[2]);
+  DEFINE_TEST_G(Identity    , 1.);
+
+  GparityFlavourMatrix pplus;
+  pplus = 1.0;
+  pplus = pplus + testg[1];
+  pplus = pplus * 0.5;
+
+  DEFINE_TEST_G(ProjPlus    , pplus);
+  
+  GparityFlavourMatrix pminus;
+  pminus = 1.0;
+  pminus = pminus - testg[1];
+  pminus = pminus * 0.5;
+
+  DEFINE_TEST_G(ProjMinus    , pminus);
+
+#undef DEFINE_TEST_G
+}
+
+template <typename Expr>
+void test(const Expr &a, const Expr &b)
+{
+  if (norm2(a - b) < tolerance)
+  {
+    std::cout << "[OK] ";
+  }
+  else
+  {
+    std::cout << "[fail]" << std::endl;
+    std::cout << GridLogError << "a= " << a << std::endl;
+    std::cout << GridLogError << "is different (tolerance= " << tolerance << ") from " << std::endl;
+    std::cout << GridLogError << "b= " << b << std::endl;
+    exit(EXIT_FAILURE);
+  }
+}
+
+void checkSigma(const GparityFlavour::Algebra a, GridSerialRNG &rng)
+{
+  GparityFlavourVector v;
+  GparityFlavourMatrix m, &testg = testAlgebra[a];
+  GparityFlavour      g(a);
+  
+  random(rng, v);
+  random(rng, m);
+  
+  std::cout << GridLogMessage << "Checking " << GparityFlavour::name[a] << ": ";
+  std::cout << "vecmul ";
+  test(g*v, testg*v);
+  std::cout << "matlmul ";
+  test(g*m, testg*m);
+  std::cout << "matrmul ";
+  test(m*g, m*testg);
+  std::cout << std::endl;
+}
+
+int main(int argc, char *argv[])
+{
+  Grid_init(&argc,&argv);
+  
+  Coordinate latt_size   = GridDefaultLatt();
+  Coordinate simd_layout = GridDefaultSimd(4,vComplex::Nsimd());
+  Coordinate mpi_layout  = GridDefaultMpi();
+  
+  GridCartesian Grid(latt_size,simd_layout,mpi_layout);
+  GridSerialRNG sRNG;
+  
+  sRNG.SeedFixedIntegers(std::vector<int>({45,12,81,9}));
+  
+  std::cout << GridLogMessage << "======== Test algebra" << std::endl;
+  createTestAlgebra();
+  std::cout << GridLogMessage << "======== Multiplication operators check" << std::endl;
+  for (int i = 0; i < GparityFlavour::nSigma; ++i)
+  {
+    checkSigma(i, sRNG);
+  }
+  std::cout << GridLogMessage << std::endl;
+  
+  Grid_finalize();
+  
+  return EXIT_SUCCESS;
+}

tests/forces/Test_dwf_gpforce.cc

@@ -71,26 +71,14 @@ int main (int argc, char ** argv)
   ////////////////////////////////////
   RealD mass=0.2; //kills the diagonal term
   RealD M5=1.8;
-  //  const int nu = 3;
-  //  std::vector<int> twists(Nd,0); // twists[nu] = 1;
-  //  GparityDomainWallFermionR::ImplParams params;  params.twists = twists;
-  //  GparityDomainWallFermionR Ddwf(U,*FGrid,*FrbGrid,*UGrid,*UrbGrid,mass,M5,params);
 
-  //  DomainWallFermionR Dw     (U,     Grid,RBGrid,mass,M5);
-
-  const int nu = 3;
+  const int nu = 0; //gparity direction
   std::vector<int> twists(Nd,0);
   twists[nu] = 1;
+  twists[Nd-1] = 1; //antiperiodic in time
   GparityDomainWallFermionR::ImplParams params;
   params.twists = twists;
  
-  /*
-  params.boundary_phases[0] = 1.0;
-  params.boundary_phases[1] = 1.0;
-  params.boundary_phases[2] = 1.0;
-  params.boundary_phases[3] =- 1.0;
-  */
-  
   GparityDomainWallFermionR Dw(U,*FGrid,*FrbGrid,*UGrid,*UrbGrid,mass,M5,params);
 
   Dw.M   (phi,Mphi);

tests/forces/Test_gpdwf_force.cc

@@ -71,8 +71,10 @@ int main (int argc, char ** argv)
   RealD mass=0.01; 
   RealD M5=1.8; 
 
-  const int nu = 3;
-  std::vector<int> twists(Nd,0);  twists[nu] = 1;
+  const int nu = 1;
+  std::vector<int> twists(Nd,0);
+  twists[nu] = 1;
+  twists[3] = 1;
   GparityDomainWallFermionR::ImplParams params;  params.twists = twists;
   GparityDomainWallFermionR Ddwf(U,*FGrid,*FrbGrid,*UGrid,*UrbGrid,mass,M5,params);
   Ddwf.M   (phi,Mphi);

tests/forces/Test_gpwilson_force.cc

@@ -64,8 +64,12 @@ int main (int argc, char ** argv)
   ////////////////////////////////////
   RealD mass=0.01; 
 
-  const int nu = 3;
-  std::vector<int> twists(Nd,0);  twists[nu] = 1;
+  const int nu = 1;
+  const int Lnu=latt_size[nu];
+
+  std::vector<int> twists(Nd,0);
+  twists[nu] = 1;
+  twists[3]=1;
   GparityWilsonFermionR::ImplParams params;  params.twists = twists;
   GparityWilsonFermionR Wil(U,*UGrid,*UrbGrid,mass,params);
   Wil.M   (phi,Mphi);

tests/lanczos/Test_dwf_lanczos.cc

@@ -31,14 +31,38 @@ using namespace std;
 using namespace Grid;
  ;
 
-typedef typename GparityDomainWallFermionR::FermionField FermionField;
+template<typename Action>
+struct Setup{};
 
-RealD AllZero(RealD x){ return 0.;}
+template<>
+struct Setup<GparityMobiusFermionR>{
+  static GparityMobiusFermionR* getAction(LatticeGaugeField &Umu,
+					  GridCartesian* FGrid, GridRedBlackCartesian* FrbGrid, GridCartesian* UGrid, GridRedBlackCartesian* UrbGrid){
+    RealD mass=0.01;
+    RealD M5=1.8;
+    RealD mob_b=1.5;
+    GparityMobiusFermionD ::ImplParams params;
+    std::vector<int> twists({1,1,1,0});
+    params.twists = twists;
+    return new GparityMobiusFermionR(Umu,*FGrid,*FrbGrid,*UGrid,*UrbGrid,mass,M5,mob_b,mob_b-1.,params);
+  }
+};
 
-int main (int argc, char ** argv)
-{
-  Grid_init(&argc,&argv);
+template<>
+struct Setup<DomainWallFermionR>{
+  static DomainWallFermionR* getAction(LatticeGaugeField &Umu,
+					  GridCartesian* FGrid, GridRedBlackCartesian* FrbGrid, GridCartesian* UGrid, GridRedBlackCartesian* UrbGrid){
+    RealD mass=0.01;
+    RealD M5=1.8;
+    return new DomainWallFermionR(Umu,*FGrid,*FrbGrid,*UGrid,*UrbGrid,mass,M5);
+  }
+};
 
+
+
+template<typename Action>
+void run(){
+  typedef typename Action::FermionField FermionField;
   const int Ls=8;
 
   GridCartesian         * UGrid   = SpaceTimeGrid::makeFourDimGrid(GridDefaultLatt(), GridDefaultSimd(Nd,vComplex::Nsimd()),GridDefaultMpi());
@@ -56,24 +80,10 @@ int main (int argc, char ** argv)
   LatticeGaugeField Umu(UGrid); 
   SU<Nc>::HotConfiguration(RNG4, Umu);
 
-  std::vector<LatticeColourMatrix> U(4,UGrid);
-  for(int mu=0;mu<Nd;mu++){
-    U[mu] = PeekIndex<LorentzIndex>(Umu,mu);
-  }
+  Action *action = Setup<Action>::getAction(Umu,FGrid,FrbGrid,UGrid,UrbGrid);
  
-  RealD mass=0.01;
-  RealD M5=1.8;
-  RealD mob_b=1.5;
-//  DomainWallFermionR Ddwf(Umu,*FGrid,*FrbGrid,*UGrid,*UrbGrid,mass,M5);
-  GparityMobiusFermionD ::ImplParams params;
-  std::vector<int> twists({1,1,1,0});
-  params.twists = twists;
-  GparityMobiusFermionR  Ddwf(Umu,*FGrid,*FrbGrid,*UGrid,*UrbGrid,mass,M5,mob_b,mob_b-1.,params);
-
-//  MdagMLinearOperator<DomainWallFermionR,LatticeFermion> HermOp(Ddwf);
-//  SchurDiagTwoOperator<DomainWallFermionR,LatticeFermion> HermOp(Ddwf);
-  SchurDiagTwoOperator<GparityMobiusFermionR,FermionField> HermOp(Ddwf);
-//  SchurDiagMooeeOperator<DomainWallFermionR,LatticeFermion> HermOp(Ddwf);
+  //MdagMLinearOperator<Action,FermionField> HermOp(Ddwf);
+  SchurDiagTwoOperator<Action,FermionField> HermOp(*action);
 
   const int Nstop = 30;
   const int Nk = 40;
@@ -91,7 +101,6 @@ int main (int argc, char ** argv)
 
   ImplicitlyRestartedLanczos<FermionField> IRL(OpCheby,Op,Nstop,Nk,Nm,resid,MaxIt);
  
-  
   std::vector<RealD>          eval(Nm);
   FermionField    src(FrbGrid); 
   gaussian(RNG5rb,src);
@@ -103,6 +112,28 @@ int main (int argc, char ** argv)
   int Nconv;
   IRL.calc(eval,evec,src,Nconv);
 
+  delete action;
+}
+  
+int main (int argc, char ** argv)
+{
+  Grid_init(&argc,&argv);
+
+  std::string action = "GparityMobius";
+  for(int i=1;i<argc;i++){
+    if(std::string(argv[i]) == "-action"){
+      action = argv[i+1];
+    }
+  }
+
+  if(action == "GparityMobius"){
+    run<GparityMobiusFermionR>();
+  }else if(action == "DWF"){
+    run<DomainWallFermionR>();
+  }else{
+    std::cout << "Unknown action" << std::endl;
+    exit(1);
+  }
   
   Grid_finalize();
 }

tests/solver/Test_dwf_multishift_mixedprec.cc

@@ -0,0 +1,184 @@
+    /*************************************************************************************
+
+    Grid physics library, www.github.com/paboyle/Grid 
+
+    Source file: ./tests/Test_dwf_multishift_mixedprec.cc
+
+    Copyright (C) 2015
+
+Author: Christopher Kelly <ckelly@bnl.gov>
+
+    This program is free software; you can redistribute it and/or modify
+    it under the terms of the GNU General Public License as published by
+    the Free Software Foundation; either version 2 of the License, or
+    (at your option) any later version.
+
+    This program is distributed in the hope that it will be useful,
+    but WITHOUT ANY WARRANTY; without even the implied warranty of
+    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+    GNU General Public License for more details.
+
+    You should have received a copy of the GNU General Public License along
+    with this program; if not, write to the Free Software Foundation, Inc.,
+    51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
+
+    See the full license in the file "LICENSE" in the top level distribution directory
+    *************************************************************************************/
+    /*  END LEGAL */
+#include <Grid/Grid.h>
+
+using namespace Grid;
+
+template<typename SpeciesD, typename SpeciesF, typename GaugeStatisticsType>
+void run_test(int argc, char ** argv, const typename SpeciesD::ImplParams &params){
+  const int Ls = 16;
+  GridCartesian* UGrid_d = SpaceTimeGrid::makeFourDimGrid(GridDefaultLatt(), GridDefaultSimd(Nd, vComplexD::Nsimd()), GridDefaultMpi());
+  GridRedBlackCartesian* UrbGrid_d = SpaceTimeGrid::makeFourDimRedBlackGrid(UGrid_d);
+  GridCartesian* FGrid_d = SpaceTimeGrid::makeFiveDimGrid(Ls, UGrid_d);
+  GridRedBlackCartesian* FrbGrid_d = SpaceTimeGrid::makeFiveDimRedBlackGrid(Ls, UGrid_d);
+
+  GridCartesian* UGrid_f = SpaceTimeGrid::makeFourDimGrid(GridDefaultLatt(), GridDefaultSimd(Nd, vComplexF::Nsimd()), GridDefaultMpi());
+  GridRedBlackCartesian* UrbGrid_f = SpaceTimeGrid::makeFourDimRedBlackGrid(UGrid_f);
+  GridCartesian* FGrid_f = SpaceTimeGrid::makeFiveDimGrid(Ls, UGrid_f);
+  GridRedBlackCartesian* FrbGrid_f = SpaceTimeGrid::makeFiveDimRedBlackGrid(Ls, UGrid_f);
+
+  typedef typename SpeciesD::FermionField FermionFieldD;
+  typedef typename SpeciesF::FermionField FermionFieldF;
+  
+  std::vector<int> seeds4({1, 2, 3, 4});
+  std::vector<int> seeds5({5, 6, 7, 8});
+  GridParallelRNG RNG5(FGrid_d);
+  RNG5.SeedFixedIntegers(seeds5);
+  GridParallelRNG RNG4(UGrid_d);
+  RNG4.SeedFixedIntegers(seeds4);
+
+  FermionFieldD src_d(FGrid_d);
+  random(RNG5, src_d);
+
+  LatticeGaugeFieldD Umu_d(UGrid_d);
+
+  //CPS-created G-parity ensembles have a factor of 2 error in the plaquette that causes the read to fail unless we workaround it
+  bool gparity_plaquette_fix = false;
+  for(int i=1;i<argc;i++){
+    if(std::string(argv[i]) == "--gparity_plaquette_fix"){
+      gparity_plaquette_fix=true;
+      break;
+    }
+  }
+
+  bool cfg_loaded=false;
+  for(int i=1;i<argc;i++){
+    if(std::string(argv[i]) == "--load_config"){
+      assert(i != argc-1);
+      std::string file = argv[i+1];
+      NerscIO io;
+      FieldMetaData metadata;
+
+      if(gparity_plaquette_fix) NerscIO::exitOnReadPlaquetteMismatch() = false;
+
+      io.readConfiguration<GaugeStatisticsType>(Umu_d, metadata, file);
+
+      if(gparity_plaquette_fix){
+	metadata.plaquette *= 2.; //correct header value
+
+	//Get the true plaquette
+	FieldMetaData tmp;
+	GaugeStatisticsType gs; gs(Umu_d, tmp);
+	
+	std::cout << "After correction: plaqs " << tmp.plaquette << " " << metadata.plaquette << std::endl;
+	assert(fabs(tmp.plaquette -metadata.plaquette ) < 1.0e-5 );
+      }
+
+      cfg_loaded=true;
+      break;
+    }
+  }
+
+  if(!cfg_loaded)
+    SU<Nc>::HotConfiguration(RNG4, Umu_d);
+
+  LatticeGaugeFieldF Umu_f(UGrid_f);
+  precisionChange(Umu_f, Umu_d);
+
+  std::cout << GridLogMessage << "Lattice dimensions: " << GridDefaultLatt() << "   Ls: " << Ls << std::endl;
+
+  RealD mass = 0.01;
+  RealD M5 = 1.8;
+  SpeciesD Ddwf_d(Umu_d, *FGrid_d, *FrbGrid_d, *UGrid_d, *UrbGrid_d, mass, M5, params);
+  SpeciesF Ddwf_f(Umu_f, *FGrid_f, *FrbGrid_f, *UGrid_f, *UrbGrid_f, mass, M5, params);
+
+  FermionFieldD src_o_d(FrbGrid_d);
+  pickCheckerboard(Odd, src_o_d, src_d);
+
+  SchurDiagMooeeOperator<SpeciesD, FermionFieldD> HermOpEO_d(Ddwf_d);
+  SchurDiagMooeeOperator<SpeciesF, FermionFieldF> HermOpEO_f(Ddwf_f);
+
+  AlgRemez remez(1e-4, 64, 50);
+  int order = 15;
+  remez.generateApprox(order, 1, 2); //sqrt
+
+  MultiShiftFunction shifts(remez, 1e-10, false);
+
+  int relup_freq = 50;
+  double t1=usecond();
+  ConjugateGradientMultiShiftMixedPrec<FermionFieldD,FermionFieldF> mcg(10000, shifts, FrbGrid_f, HermOpEO_f, relup_freq);
+
+  std::vector<FermionFieldD> results_o_d(order, FrbGrid_d);
+  mcg(HermOpEO_d, src_o_d, results_o_d);
+  double t2=usecond();
+
+  //Crosscheck double and mixed prec results
+  ConjugateGradientMultiShift<FermionFieldD> dmcg(10000, shifts);
+  std::vector<FermionFieldD> results_o_d_2(order, FrbGrid_d);
+  dmcg(HermOpEO_d, src_o_d, results_o_d_2);
+  double t3=usecond();
+
+  std::cout << GridLogMessage << "Comparison of mixed prec results to double prec results |mixed - double|^2 :" << std::endl;
+  FermionFieldD tmp(FrbGrid_d);
+  for(int i=0;i<order;i++){
+    RealD ndiff = axpy_norm(tmp, -1., results_o_d[i], results_o_d_2[i]);
+    std::cout << i << " " << ndiff << std::endl;
+  }
+
+  std::cout<<GridLogMessage << "Mixed precision algorithm: Total usec    =   "<< (t2-t1)<<std::endl;
+  std::cout<<GridLogMessage << "Double precision algorithm: Total usec    =   "<< (t3-t2)<<std::endl;
+}
+
+
+
+
+
+int main (int argc, char ** argv)
+{
+  Grid_init(&argc, &argv);
+
+  bool gparity = false;
+  int gpdir;
+
+  for(int i=1;i<argc;i++){
+    std::string arg(argv[i]);
+    if(arg == "--Gparity"){
+      assert(i!=argc-1);
+      gpdir = std::stoi(argv[i+1]);
+      assert(gpdir >= 0 && gpdir <= 2); //spatial!
+      gparity = true;
+    }
+  }
+  if(gparity){
+    std::cout << "Running test with G-parity BCs in " << gpdir << " direction" << std::endl;
+    GparityWilsonImplParams params;
+    params.twists[gpdir] = 1;
+    
+    std::vector<int> conj_dirs(Nd,0);
+    conj_dirs[gpdir] = 1;
+    ConjugateGimplD::setDirections(conj_dirs);
+
+    run_test<GparityDomainWallFermionD, GparityDomainWallFermionF, ConjugateGaugeStatistics>(argc,argv,params);
+  }else{
+    std::cout << "Running test with periodic BCs" << std::endl;
+    WilsonImplParams params;
+    run_test<DomainWallFermionD, DomainWallFermionF, PeriodicGaugeStatistics>(argc,argv,params);
+  }
+
+  Grid_finalize();
+}