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Cleanup

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This commit is contained in:
Guido Cossu
2017-02-09 15:18:38 +00:00
parent 16be6d378c
commit 3274561cf8
15 changed files with 322 additions and 302 deletions
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1
lib/qcd/action/Actions.h
View File

@@ -105,7 +105,6 @@ typedef SymanzikGaugeAction<ConjugateGimplD> ConjugateSymanzikGaugeAction
typedef ScalarAction<ScalarImplF> ScalarActionF;
typedef ScalarAction<ScalarImplD> ScalarActionD;
}}
////////////////////////////////////////////////////////////////////////////////////////////////////

4
lib/qcd/action/gauge/GaugeImplTypes.h
View File

@@ -91,9 +91,7 @@ public:
}
}
static inline Field projectForce(Field& P){
return Ta(P);
}
static inline Field projectForce(Field &P) { return Ta(P); }
static inline void update_field(Field& P, Field& U, double ep){
for (int mu = 0; mu < Nd; mu++) {

43
lib/qcd/action/scalar/ScalarImpl.h
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@@ -46,6 +46,49 @@ namespace Grid {
};
template <class S, unsigned int N>
class ScalarMatrixImplTypes {
public:
typedef S Simd;
template <typename vtype>
using iImplField = iScalar<iScalar<iMatrix<vtype, N> > >;
typedef iImplField<Simd> SiteField;
typedef Lattice<SiteField> Field;
static inline void generate_momenta(Field& P, GridParallelRNG& pRNG){
gaussian(pRNG, P);
}
static inline Field projectForce(Field& P){return P;}
static inline void update_field(Field& P, Field& U, double ep){
U += P*ep;
}
static inline RealD FieldSquareNorm(Field& U){
return (TensorRemove(- sum(trace(U*U))*0.5).real());
}
static inline void HotConfiguration(GridParallelRNG &pRNG, Field &U) {
gaussian(pRNG, U);
}
static inline void TepidConfiguration(GridParallelRNG &pRNG, Field &U) {
gaussian(pRNG, U);
}
static inline void ColdConfiguration(GridParallelRNG &pRNG, Field &U) {
U = 1.0;
}
};
typedef ScalarImplTypes<vReal> ScalarImplR;
typedef ScalarImplTypes<vRealF> ScalarImplF;

84
lib/qcd/action/scalar/ScalarInteractionAction.h Normal file
View File

@@ -0,0 +1,84 @@
/*************************************************************************************
Grid physics library, www.github.com/paboyle/Grid
Source file: ./lib/qcd/action/gauge/WilsonGaugeAction.h
Copyright (C) 2015
Author: Azusa Yamaguchi <ayamaguc@staffmail.ed.ac.uk>
Author: Peter Boyle <paboyle@ph.ed.ac.uk>
Author: neo <cossu@post.kek.jp>
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 */
#ifndef SCALAR_ACTION_H
#define SCALAR_ACTION_H
namespace Grid {
// FIXME drop the QCD namespace everywhere here
template <class Impl>
class ScalarInteractionAction : public QCD::Action<typename Impl::Field> {
public:
INHERIT_FIELD_TYPES(Impl);
private:
RealD mass_square;
RealD lambda;
public:
ScalarAction(RealD ms, RealD l) : mass_square(ms), lambda(l){};
virtual std::string LogParameters(){
std::stringstream sstream;
sstream << GridLogMessage << "[ScalarAction] lambda : " << lambda << std::endl;
sstream << GridLogMessage << "[ScalarAction] mass_square : " << mass_square << std::endl;
return sstream.str();
}
virtual std::string action_name(){return "ScalarAction";}
virtual void refresh(const Field &U,
GridParallelRNG &pRNG){}; // noop as no pseudoferms
virtual RealD S(const Field &p) {
return (mass_square * 0.5 + QCD::Nd) * ScalarObs<Impl>::sumphisquared(p) +
(lambda / 24.) * ScalarObs<Impl>::sumphifourth(p) +
ScalarObs<Impl>::sumphider(p);
};
virtual void deriv(const Field &p,
Field &force) {
Field tmp(p._grid);
Field p2(p._grid);
ScalarObs<Impl>::phisquared(p2, p);
tmp = -(Cshift(p, 0, -1) + Cshift(p, 0, 1));
for (int mu = 1; mu < QCD::Nd; mu++) tmp -= Cshift(p, mu, -1) + Cshift(p, mu, 1);
force=+(mass_square + 2. * QCD::Nd) * p + (lambda / 6.) * p2 * p + tmp;
};
};
} // Grid
#endif // SCALAR_ACTION_H

4
lib/qcd/hmc/GenericHMCrunner.h
View File

@@ -94,8 +94,8 @@ class HMCWrapperTemplate: public HMCRunnerBase<ReaderClass> {
Parameters.StartingType = arg;
}
if (GridCmdOptionExists(argv, argv + argc, "--StartTrajectory")) {
arg = GridCmdOptionPayload(argv, argv + argc, "--StartTrajectory");
if (GridCmdOptionExists(argv, argv + argc, "--StartingTrajectory")) {
arg = GridCmdOptionPayload(argv, argv + argc, "--StartingTrajectory");
std::vector<int> ivec(0);
GridCmdOptionIntVector(arg, ivec);
Parameters.StartTrajectory = ivec[0];

16
lib/qcd/hmc/HMC.h
View File

@@ -40,6 +40,7 @@ directory
#define HMC_INCLUDED
#include <string>
#include <list>
namespace Grid {
namespace QCD {
@@ -195,7 +196,7 @@ class HybridMonteCarlo {
/////////////////////////////////////////////////////////
// Evolution
/////////////////////////////////////////////////////////
RealD evolve_step(Field &U) {
RealD evolve_hmc_step(Field &U) {
TheIntegrator.refresh(U, pRNG); // set U and initialize P and phi's
RealD H0 = TheIntegrator.S(U); // initial state action
@@ -217,6 +218,9 @@ class HybridMonteCarlo {
return (H1 - H0);
}
public:
/////////////////////////////////////////
// Constructor
@@ -246,8 +250,8 @@ class HybridMonteCarlo {
double t0=usecond();
Ucopy = Ucur;
DeltaH = evolve_step(Ucopy);
DeltaH = evolve_hmc_step(Ucopy);
// Metropolis-Hastings test
bool accept = true;
if (traj >= Params.StartTrajectory + Params.NoMetropolisUntil) {
accept = metropolis_test(DeltaH);
@@ -255,9 +259,11 @@ class HybridMonteCarlo {
std::cout << GridLogMessage << "Skipping Metropolis test" << std::endl;
}
if (accept) {
if (accept)
Ucur = Ucopy;
}
double t1=usecond();
std::cout << GridLogMessage << "Total time for trajectory (s): " << (t1-t0)/1e6 << std::endl;

17
lib/qcd/hmc/HMCResourceManager.h
View File

@@ -75,6 +75,13 @@ class HMCResourceManager {
bool have_RNG;
bool have_CheckPointer;
void output_vector_string(const std::vector<std::string> &vs){
for (auto &i: vs)
std::cout << i << " ";
std::cout << std::endl;
}
public:
HMCResourceManager() : have_RNG(false), have_CheckPointer(false) {}
@@ -93,7 +100,11 @@ class HMCResourceManager {
std::string cp_type;
read(Read,"name", cp_type);
std::cout << "Registered types " << std::endl;
std::cout << CPfactory.getBuilderList() << std::endl;
// NOTE: operator << is not overloaded for std::vector<string>
// so it complains here
//std::cout << CPfactory.getBuilderList() << std::endl;
output_vector_string(CPfactory.getBuilderList());
CP = CPfactory.create(cp_type, Read);
CP->print_parameters();
@@ -110,7 +121,7 @@ class HMCResourceManager {
std::string obs_type;
read(Read,"name", obs_type);
std::cout << "Registered types " << std::endl;
std::cout << ObsFactory.getBuilderList() << std::endl;
output_vector_string(ObsFactory.getBuilderList() );
ObservablesList.emplace_back(ObsFactory.create(obs_type, Read));
ObservablesList[ObservablesList.size() - 1]->print_parameters();
@@ -272,7 +283,7 @@ private:
auto &ActionFactory = HMC_ActionModuleFactory<gauge_string, typename ImplementationPolicy::Field, ReaderClass>::getInstance();
std::string action_type;
Read.readDefault("name", action_type);
std::cout << ActionFactory.getBuilderList() << std::endl; // temporary
output_vector_string(ActionFactory.getBuilderList() );
ActionsList.emplace(m, ActionFactory.create(action_type, Read));
} while (Read.nextElement("Action"));
ActionsList.find(m)->second->print_parameters();

22
lib/qcd/modules/ActionModules.h
View File

@@ -510,28 +510,6 @@ class HMC_ActionModuleFactory
};
/*
template <char const *str, class ReaderClass >
class HMC_ScalarActionModuleFactory
: public Factory < HMC_ScalarActionModBase , Reader<ReaderClass> > {
public:
typedef Reader<ReaderClass> TheReader;
// use SINGLETON FUNCTOR MACRO HERE
HMC_ScalarActionModuleFactory(const HMC_ScalarActionModuleFactory& e) = delete;
void operator=(const HMC_ScalarActionModuleFactory& e) = delete;
static HMC_ScalarActionModuleFactory& getInstance(void) {
static HMC_ScalarActionModuleFactory e;
return e;
}
private:
HMC_ScalarActionModuleFactory(void) = default;
std::string obj_type() const {
return std::string(str);
}
};
*/
extern char gauge_string[];
} // Grid

1
lib/qcd/representations/hmc_types.h
View File

@@ -62,6 +62,7 @@ class Representations {
typedef Representations<FundamentalRepresentation> NoHirep;
typedef Representations<EmptyRep<typename ScalarImplR::Field> > ScalarFields;
//typedef Representations<EmptyRep<typename ScalarMatrixImplR::Field> > ScalarMatrixFields;
// Helper classes to access the elements
// Strips the first N parameters from the tuple

171
tests/hmc/Test_hmc_EODWFRatio_Binary.cc
View File

@@ -2,12 +2,11 @@
Grid physics library, www.github.com/paboyle/Grid
Source file: ./tests/Test_hmc_WilsonFermionGauge.cc
Source file: ./tests/Test_hmc_EODWFRatio.cc
Copyright (C) 2015
Copyright (C) 2015-2016
Author: Peter Boyle <pabobyle@ph.ed.ac.uk>
Author: neo <cossu@post.kek.jp>
Author: Guido Cossu <guido.cossu@ed.ac.uk>
This program is free software; you can redistribute it and/or modify
@@ -30,31 +29,135 @@ directory
/* END LEGAL */
#include <Grid/Grid.h>
using namespace std;
int main(int argc, char **argv) {
using namespace Grid;
using namespace Grid::QCD;
namespace Grid {
namespace QCD {
Grid_init(&argc, &argv);
int threads = GridThread::GetThreads();
// here make a routine to print all the relevant information on the run
std::cout << GridLogMessage << "Grid is setup to use " << threads << " threads" << std::endl;
// Typedefs to simplify notation
typedef GenericHMCRunner<MinimumNorm2> HMCWrapper; // Uses the default minimum norm
typedef WilsonImplR FermionImplPolicy;
typedef DomainWallFermionR FermionAction;
typedef typename FermionAction::FermionField FermionField;
//::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::
HMCWrapper TheHMC;
// Grid from the command line
TheHMC.Resources.AddFourDimGrid("gauge");
// Possibile to create the module by hand
// hardcoding parameters or using a Reader
// Checkpointer definition
CheckpointerParameters CPparams;
CPparams.config_prefix = "ckpoint_EODWF_lat";
CPparams.rng_prefix = "ckpoint_EODWF_rng";
CPparams.saveInterval = 5;
CPparams.format = "IEEE64BIG";
TheHMC.Resources.LoadBinaryCheckpointer(CPparams);
RNGModuleParameters RNGpar;
RNGpar.SerialSeed = {1,2,3,4,5};
RNGpar.ParallelSeed = {6,7,8,9,10};
TheHMC.Resources.SetRNGSeeds(RNGpar);
// Construct observables
// here there is too much indirection
PlaquetteObsParameters PlPar;
PlPar.output_prefix = "Plaquette";
PlaquetteMod<HMCWrapper::ImplPolicy> PlaqModule(PlPar);
TheHMC.Resources.AddObservable(&PlaqModule);
//////////////////////////////////////////////
/////////////////////////////////////////////////////////////
// Collect actions, here use more encapsulation
// need wrappers of the fermionic classes
// that have a complex construction
// standard
RealD beta = 5.6 ;
WilsonGaugeActionR Waction(beta);
auto GridPtr = TheHMC.Resources.GetCartesian();
auto GridRBPtr = TheHMC.Resources.GetRBCartesian();
auto FGrid = SpaceTimeGrid::makeFiveDimGrid(Ls,GridPtr);
auto FrbGrid = SpaceTimeGrid::makeFiveDimRedBlackGrid(Ls,GridPtr);
// temporarily need a gauge field
LatticeGaugeField U(GridPtr);
Real mass = 0.04;
Real pv = 1.0;
RealD M5 = 1.5;
FermionAction DenOp(U,*FGrid,*FrbGrid,*UGrid,*UrbGrid,mass,M5);
FermionAction NumOp(U,*FGrid,*FrbGrid,*UGrid,*UrbGrid,pv, M5);
double StoppingCondition = 1.0e-8;
double MaxCGIterations = 10000;
ConjugateGradient<FermionField> CG(StoppingCondition,MaxCGIterations);
TwoFlavourEvenOddRatioPseudoFermionAction<ImplPolicy> Nf2(NumOp, DenOp,CG,CG);
// Set smearing (true/false), default: false
Nf2.is_smeared = true;
// Collect actions
ActionLevel<HMCWrapper::Field> Level1(1);
Level1.push_back(&Nf2);
ActionLevel<HMCWrapper::Field> Level2(4);
Level2.push_back(&Waction);
TheHMC.TheAction.push_back(Level1);
TheHMC.TheAction.push_back(Level2);
/////////////////////////////////////////////////////////////
/*
double rho = 0.1; // smearing parameter
int Nsmear = 2; // number of smearing levels
Smear_Stout<HMCWrapper::ImplPolicy> Stout(rho);
SmearedConfiguration<HMCWrapper::ImplPolicy> SmearingPolicy(
UGrid, Nsmear, Stout);
*/
// HMC parameters are serialisable
TheHMC.Parameters.MD.MDsteps = 20;
TheHMC.Parameters.MD.trajL = 1.0;
TheHMC.ReadCommandLine(argc, argv); // these can be parameters from file
// Reset performance counters
NumOp.ZeroCounters();
DenOp.ZeroCounters();
TheHMC.Run(); // no smearing
// TheHMC.Run(SmearingPolicy); // for smearing
std::cout << GridLogMessage << "Numerator report, Pauli-Villars term : " << std::endl;
NumOp.Report();
std::cout << GridLogMessage << "Denominator report, Dw(m) term (includes CG) : " << std::endl;
DenOp.Report();
Grid_finalize();
} // main
class HMCRunnerParameters : Serializable {
public:
GRID_SERIALIZABLE_CLASS_MEMBERS(HMCRunnerParameters,
double, beta,
double, mass,
int, MaxCGIterations,
double, StoppingCondition,
bool, smearedAction,
int, SaveInterval,
std::string, format,
std::string, conf_prefix,
std::string, rng_prefix,
double, rho,
int, SmearingLevels,
);
HMCRunnerParameters() {}
};
// Derive from the BinaryHmcRunner (templated for gauge fields)
class HmcRunner : public BinaryHmcRunner {
@@ -156,25 +259,3 @@ public:
};
}
}
int main(int argc, char **argv) {
Grid_init(&argc, &argv);
int threads = GridThread::GetThreads();
std::cout << GridLogMessage << "Grid is setup to use " << threads
<< " threads" << std::endl;
HmcRunner TheHMC;
// Seeds for the random number generators
std::vector<int> SerSeed({1, 2, 3, 4, 5});
std::vector<int> ParSeed({6, 7, 8, 9, 10});
TheHMC.RNGSeeds(SerSeed, ParSeed);
TheHMC.MDparameters.set(40, 1.0);// MDsteps, traj length
TheHMC.BuildTheAction(argc, argv);
Grid_finalize();
}

8
tests/hmc/Test_hmc_ScalarAction.cc
View File

@@ -37,8 +37,9 @@ int main(int argc, char **argv) {
std::cout << GridLogMessage << "Grid is setup to use " << threads << " threads" << std::endl;
// Typedefs to simplify notation
typedef ScalarGenericHMCRunner HMCWrapper; // Uses the default minimum norm
typedef ScalarGenericHMCRunner HMCWrapper; // Uses the default minimum norm, real scalar fields
//typedef Representations<EmptyRep<typename ScalarMatrixImplTypes<vComplex, 3>::Field> > ScalarMatrixFields;
//typedef HMCWrapperTemplate<ScalarMatrixImplTypes<vComplex, 3>, MinimumNorm2, ScalarMatrixFields> HMCWrapper;
//::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::
HMCWrapper TheHMC;
@@ -77,6 +78,9 @@ int main(int argc, char **argv) {
// Real Scalar action
ScalarActionR Saction(0.11,0.);
//typedef ScalarAction<ScalarMatrixImplTypes<vComplex, 3>> ScalarMatrixActionR;
//ScalarMatrixActionR Saction(0.11,0.);
// Collect actions
ActionLevel<ScalarActionR::Field, ScalarFields> Level1(1);
Level1.push_back(&Saction);

99
tests/hmc/Test_hmc_WilsonFermionGauge.cc
View File

@@ -1,99 +0,0 @@
/*************************************************************************************
Grid physics library, www.github.com/paboyle/Grid
Source file: ./tests/Test_hmc_WilsonFermionGauge.cc
Copyright (C) 2015
Author: Peter Boyle <pabobyle@ph.ed.ac.uk>
Author: Peter Boyle <paboyle@ph.ed.ac.uk>
Author: neo <cossu@post.kek.jp>
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 */
#include <Grid/Grid.h>
using namespace std;
using namespace Grid;
using namespace Grid::QCD;
namespace Grid {
namespace QCD {
class HmcRunner : public NerscHmcRunner {
public:
void BuildTheAction(int argc, char **argv)
{
typedef WilsonImplR ImplPolicy;
typedef WilsonFermionR FermionAction;
typedef typename FermionAction::FermionField FermionField;
UGrid = SpaceTimeGrid::makeFourDimGrid(
GridDefaultLatt(), GridDefaultSimd(Nd, vComplex::Nsimd()),
GridDefaultMpi());
UrbGrid = SpaceTimeGrid::makeFourDimRedBlackGrid(UGrid);
FGrid = UGrid;
FrbGrid = UrbGrid;
// temporarily need a gauge field
LatticeGaugeField U(UGrid);
// Gauge action
WilsonGaugeActionR Waction(5.6);
Real mass = -0.77;
FermionAction FermOp(U, *FGrid, *FrbGrid, mass);
ConjugateGradient<FermionField> CG(1.0e-8, 10000);
TwoFlavourPseudoFermionAction<ImplPolicy> Nf2(FermOp, CG, CG);
// Set smearing (true/false), default: false
Nf2.is_smeared = false;
// Collect actions
ActionLevel<LatticeGaugeField> Level1(1);
Level1.push_back(&Nf2);
ActionLevel<LatticeGaugeField> Level2(4);
Level2.push_back(&Waction);
TheAction.push_back(Level1);
TheAction.push_back(Level2);
Run(argc, argv);
};
};
}
}
int main(int argc, char **argv) {
Grid_init(&argc, &argv);
int threads = GridThread::GetThreads();
std::cout << GridLogMessage << "Grid is setup to use " << threads
<< " threads" << std::endl;
HmcRunner TheHMC;
TheHMC.BuildTheAction(argc, argv);
}

86
tests/hmc/Test_hmc_WilsonGauge.cc
View File

@@ -1,86 +0,0 @@
/*************************************************************************************
Grid physics library, www.github.com/paboyle/Grid
Source file: ./tests/Test_hmc_WilsonGauge.cc
Copyright (C) 2015
Author: Peter Boyle <paboyle@ph.ed.ac.uk>
Author: neo <cossu@post.kek.jp>
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 */
#include <Grid/Grid.h>
using namespace std;
using namespace Grid;
using namespace Grid::QCD;
namespace Grid {
namespace QCD {
class HmcRunner : public NerscHmcRunner {
public:
void BuildTheAction (int argc, char **argv)
{
typedef WilsonImplR ImplPolicy;
typedef WilsonFermionR FermionAction;
typedef typename FermionAction::FermionField FermionField;
UGrid = SpaceTimeGrid::makeFourDimGrid(GridDefaultLatt(), GridDefaultSimd(Nd,vComplex::Nsimd()),GridDefaultMpi());
UrbGrid = SpaceTimeGrid::makeFourDimRedBlackGrid(UGrid);
FGrid = UGrid;
FrbGrid = UrbGrid;
// temporarily need a gauge field
LatticeGaugeField U(UGrid);
// Gauge action
WilsonGaugeActionR Waction(5.6);
//Collect actions
ActionLevel<LatticeGaugeField> Level1(1);
Level1.push_back(&Waction);
TheAction.push_back(Level1);
Run(argc,argv);
};
};
}}
int main (int argc, char ** argv)
{
Grid_init(&argc,&argv);
int threads = GridThread::GetThreads();
std::cout<<GridLogMessage << "Grid is setup to use "<<threads<<" threads"<<std::endl;
HmcRunner TheHMC;
TheHMC.BuildTheAction(argc,argv);
}

8
tests/hmc/Test_hmc_WilsonGauge_Binary.cc
View File

@@ -53,7 +53,7 @@ int main(int argc, char **argv) {
CheckpointerParameters CPparams;
CPparams.config_prefix = "ckpoint_lat";
CPparams.rng_prefix = "ckpoint_rng";
CPparams.saveInterval = 5;
CPparams.saveInterval = 20;
CPparams.format = "IEEE64BIG";
TheHMC.Resources.LoadBinaryCheckpointer(CPparams);
@@ -76,7 +76,7 @@ int main(int argc, char **argv) {
// need wrappers of the fermionic classes
// that have a complex construction
// standard
RealD beta = 5.6 ;
RealD beta = 6.0 ;
WilsonGaugeActionR Waction(beta);
ActionLevel<HMCWrapper::Field> Level1(1);
@@ -86,8 +86,8 @@ int main(int argc, char **argv) {
/////////////////////////////////////////////////////////////
// HMC parameters are serialisable
TheHMC.Parameters.MD.MDsteps = 20;
TheHMC.Parameters.MD.trajL = 1.0;
TheHMC.Parameters.MD.MDsteps = 40;
TheHMC.Parameters.MD.trajL = 2.0;
TheHMC.ReadCommandLine(argc, argv); // these can be parameters from file
TheHMC.Run(); // no smearing