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@@ -74,7 +74,7 @@ Domain::Domain(int rank) { | |
| this->_universalSelectiveThermostatWarning = 0; | ||
| this->_universalSelectiveThermostatError = 0; | ||
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| // explosion heuristics, NOTE: turn off when using slab thermostat | ||
| // explosion heuristics, NOTE: turn off when using slab thermostat | ||
| _bDoExplosionHeuristics = true; | ||
| } | ||
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@@ -220,33 +220,33 @@ void Domain::calculateGlobalValues( | |
| domainDecomp->collCommAppendUnsLong(numMolecules); | ||
| domainDecomp->collCommAppendUnsLong(rotDOF); | ||
| domainDecomp->collCommAllreduceSumAllowPrevious(); | ||
| summv2 = domainDecomp->collCommGetDouble(); | ||
| sumIw2 = domainDecomp->collCommGetDouble(); | ||
| _globalsummv2 = domainDecomp->collCommGetDouble(); | ||
| _globalsumIw2 = domainDecomp->collCommGetDouble(); | ||
| numMolecules = domainDecomp->collCommGetUnsLong(); | ||
| rotDOF = domainDecomp->collCommGetUnsLong(); | ||
| domainDecomp->collCommFinalize(); | ||
| Log::global_log->debug() << "[ thermostat ID " << thermit->first << "]\tN = " << numMolecules << "\trotDOF = " << rotDOF | ||
| << "\tmv2 = " << summv2 << "\tIw2 = " << sumIw2 << std::endl; | ||
| << "\tmv2 = " << _globalsummv2 << "\tIw2 = " << _globalsumIw2 << std::endl; | ||
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| this->_universalThermostatN[thermit->first] = numMolecules; | ||
| this->_universalRotationalDOF[thermit->first] = rotDOF; | ||
| mardyn_assert((summv2 > 0.0) || (numMolecules == 0)); | ||
| mardyn_assert((_globalsummv2 > 0.0) || (numMolecules == 0)); | ||
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| /* calculate the temperature of the entire system */ | ||
| if(numMolecules > 0) | ||
| _globalTemperatureMap[thermit->first] = | ||
| (summv2 + sumIw2) / (double)(3*numMolecules + rotDOF); | ||
| (_globalsummv2 + _globalsumIw2) / (double)(3*numMolecules + rotDOF); | ||
| else | ||
| _globalTemperatureMap[thermit->first] = _universalTargetTemperature[thermit->first]; | ||
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| double Ti = Tfactor * _universalTargetTemperature[thermit->first]; | ||
| if((Ti > 0.0) && (numMolecules > 0) && !_universalNVE) | ||
| { | ||
| _universalBTrans[thermit->first] = pow(3.0*numMolecules*Ti / summv2, 0.4); | ||
| if( sumIw2 == 0.0 ) | ||
| _universalBTrans[thermit->first] = pow(3.0*numMolecules*Ti / _globalsummv2, 0.4); | ||
| if( _globalsumIw2 == 0.0 ) | ||
| _universalBRot[thermit->first] = 1.0; | ||
| else | ||
| _universalBRot[thermit->first] = pow(rotDOF*Ti / sumIw2, 0.4); | ||
| _universalBRot[thermit->first] = pow(rotDOF*Ti / _globalsumIw2, 0.4); | ||
| } | ||
| else | ||
| { | ||
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@@ -519,7 +519,7 @@ void Domain::writeCheckpointHeader(std::string filename, | |
| #ifndef NDEBUG | ||
| checkpointfilestream << "# rho\t" << this->_globalRho << "\n"; | ||
| //checkpointfilestream << "# rc\t" << global_simulation->getcutoffRadius() << "\n"; | ||
| checkpointfilestream << "# \n# Please address your questions and suggestions to\n# the ls1 mardyn contact point: <[email protected]>.\n# \n"; | ||
| checkpointfilestream << "# \n# Please address your questions and suggestions to\n# the ls1 mardyn contact point: <[email protected]>.\n# \n"; | ||
| #endif | ||
| /* by Stefan Becker: the output line "I ..." causes an error: the restart run does not start!!! | ||
| if(this->_globalUSteps > 1) | ||
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@@ -872,10 +872,10 @@ void Domain::setNumFluidComponents(unsigned nc){_numFluidComponent = nc;} | |
| unsigned Domain::getNumFluidComponents(){return _numFluidComponent;} | ||
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| unsigned long Domain::getNumFluidMolecules(){ | ||
| unsigned long numFluidMolecules = 0; | ||
| for(unsigned i = 0; i < _numFluidComponent; i++){ | ||
| Component& ci=*(global_simulation->getEnsemble()->getComponent(i)); | ||
| numFluidMolecules+=ci.getNumMolecules(); | ||
| } | ||
| unsigned long numFluidMolecules = 0; | ||
| for(unsigned i = 0; i < _numFluidComponent; i++){ | ||
| Component& ci=*(global_simulation->getEnsemble()->getComponent(i)); | ||
| numFluidMolecules+=ci.getNumMolecules(); | ||
| } | ||
| return numFluidMolecules; | ||
| } | ||
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@@ -215,11 +215,18 @@ class Domain { | |
| //! Before this method is called, it has to be sure that the | ||
| //! global potential has been calculated (method calculateGlobalValues) | ||
| double getAverageGlobalUpot(); | ||
| double getGlobalUpot() const; | ||
| double getGlobalUpot() const; | ||
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| //! by Stefan Becker: return the average global potential of the fluid-fluid and fluid-solid interaction (but NOT solid-solid interaction) | ||
| double getAverageGlobalUpotCSpec(); | ||
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| //! @brief get the global kinetic energy | ||
| //! | ||
| //! Before this method is called, it has to be sure that the | ||
| //! global energies has been calculated (method calculateGlobalValues) | ||
| double getGlobalUkinTrans() { return 0.5*_globalsummv2; } | ||
| double getGlobalUkinRot() { return 0.5*_globalsumIw2; } | ||
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| //! by Stefan Becker: determine and return the totel number of fluid molecules | ||
| //! this method assumes all molecules with a component-ID less than _numFluidComponent to be fluid molecules | ||
| unsigned long getNumFluidMolecules(); | ||
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@@ -365,8 +372,8 @@ class Domain { | |
| void evaluateRho(unsigned long localN, DomainDecompBase* comm); | ||
| void submitDU(unsigned cid, double DU, double* r); | ||
| void setLambda(double lambda) { this->_universalLambda = lambda; } | ||
| void setDensityCoefficient(float coeff) { _globalDecisiveDensity = coeff; } | ||
| void setProfiledComponentMass(double m) { _universalProfiledComponentMass = m; } | ||
| void setDensityCoefficient(float coeff) { _globalDecisiveDensity = coeff; } | ||
| void setProfiledComponentMass(double m) { _universalProfiledComponentMass = m; } | ||
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| void init_cv(unsigned N, double U, double UU) { | ||
| this->_globalUSteps = N; | ||
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@@ -376,7 +383,7 @@ class Domain { | |
| void record_cv(); | ||
| double cv(); | ||
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| // by Stefan Becker <[email protected]> | ||
| // by Stefan Becker <[email protected]> | ||
| /* method returning the sigma parameter of a component | ||
| => needed in the output of the MmspdWriter (specifying the particles' radii in a movie) */ | ||
| double getSigma(unsigned cid, unsigned nthSigma); | ||
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@@ -386,8 +393,8 @@ class Domain { | |
| void setUpotCorr(double upotcorr){ _UpotCorr = upotcorr; } | ||
| void setVirialCorr(double virialcorr){ _VirialCorr = virialcorr; } | ||
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| // explosion heuristics, NOTE: turn off when using slab thermostat | ||
| void setExplosionHeuristics(bool bVal) { _bDoExplosionHeuristics = bVal; } | ||
| // explosion heuristics, NOTE: turn off when using slab thermostat | ||
| void setExplosionHeuristics(bool bVal) { _bDoExplosionHeuristics = bVal; } | ||
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| private: | ||
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@@ -408,6 +415,10 @@ class Domain { | |
| double _globalUpot; | ||
| //! global component specific potential (fluid-fluid and fluid-solid but NOT solid-solid) | ||
| double _globalUpotCspecif; | ||
| //! global translational kinetic energy times two | ||
| double _globalsummv2; | ||
| //! global rotational kinetic energy times two | ||
| double _globalsumIw2; | ||
| //! global virial | ||
| double _globalVirial; | ||
| //! global density | ||
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@@ -455,9 +466,9 @@ class Domain { | |
| double _globalSigmaUU; | ||
| //! which components should be considered? | ||
| std::map<unsigned, bool> _universalProfiledComponents; | ||
| double _universalProfiledComponentMass; // set from outside | ||
| double _universalLambda; // set from outside | ||
| float _globalDecisiveDensity; // set from outside | ||
| double _universalProfiledComponentMass; // set from outside | ||
| double _universalLambda; // set from outside | ||
| float _globalDecisiveDensity; // set from outside | ||
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| int _universalSelectiveThermostatCounter; | ||
| int _universalSelectiveThermostatWarning; | ||
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@@ -486,8 +497,8 @@ class Domain { | |
| //! parameter streams for each possible pair of molecule-types | ||
| Comp2Param _comp2params; | ||
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| // explosion heuristics, NOTE: turn off when using slab thermostat | ||
| bool _bDoExplosionHeuristics; | ||
| // explosion heuristics, NOTE: turn off when using slab thermostat | ||
| bool _bDoExplosionHeuristics; | ||
| }; | ||
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