libhoomd/updaters_gpu/TwoStepNVTGPU.h

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   2 Highly Optimized Object-oriented Many-particle Dynamics -- Blue Edition
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  49
  50 // Maintainer: joaander
  51
  52 #include "TwoStepNVT.h"
  53
  54 #ifndef __TWO_STEP_NVT_GPU_H__
  55 #define __TWO_STEP_NVT_GPU_H__
  56
  57 /*! \file TwoStepNVTGPU.h
  58     \brief Declares the TwoStepNVTGPU class
  59 */
  60
  61 #ifdef NVCC
  62 #error This header cannot be compiled by nvcc
  63 #endif
  64
  65 #include "Autotuner.h"
  66
  67 //! Integrates part of the system forward in two steps in the NVT ensemble on the GPU
  68 /*! Implements Nose-Hoover NVT integration through the IntegrationMethodTwoStep interface, runs on the GPU
  69
  70     In order to compute efficiently and limit the number of kernel launches integrateStepOne() performs a first
  71     pass reduction on the sum of m*v^2 and stores the partial reductions. A second kernel is then launched to recude
  72     those to a final \a sum2K, which is a scalar but stored in a GPUArray for convenience.
  73
  74     \ingroup updaters
  75 */
  76 class TwoStepNVTGPU : public TwoStepNVT
  77     {
  78     public:
  79         //! Constructs the integration method and associates it with the system
  80         TwoStepNVTGPU(boost::shared_ptr<SystemDefinition> sysdef,
  81                       boost::shared_ptr<ParticleGroup> group,
  82                       boost::shared_ptr<ComputeThermo> thermo,
  83                       Scalar tau,
  84                       boost::shared_ptr<Variant> T,
  85                       const std::string& suffix = std::string(""));
  86         virtual ~TwoStepNVTGPU() {};
  87
  88         //! Performs the first step of the integration
  89         virtual void integrateStepOne(unsigned int timestep);
  90
  91         //! Performs the second step of the integration
  92         virtual void integrateStepTwo(unsigned int timestep);
  93
  94         //! Set autotuner parameters
  95         /*! \param enable Enable/disable autotuning
  96             \param period period (approximate) in time steps when returning occurs
  97         */
  98         virtual void setAutotunerParams(bool enable, unsigned int period)
  99             {
 100             TwoStepNVT::setAutotunerParams(enable, period);
 101             m_tuner_one->setPeriod(period);
 102             m_tuner_one->setEnabled(enable);
 103             m_tuner_two->setPeriod(period);
 104             m_tuner_two->setEnabled(enable);
 105             }
 106
 107     protected:
 108         Scalar m_curr_T;                  //!< Current temperature
 109         boost::scoped_ptr<Autotuner> m_tuner_one; //!< Autotuner for block size (step one kernel)
 110         boost::scoped_ptr<Autotuner> m_tuner_two; //!< Autotuner for block size (step two kernel)
 111
 112     };
 113
 114 //! Exports the TwoStepNVTGPU class to python
 115 void export_TwoStepNVTGPU();
 116
 117 #endif // #ifndef __TWO_STEP_NVT_GPU_H__