libhoomd/computes_gpu/HarmonicAngleForceComputeGPU.cc

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   2 Highly Optimized Object-oriented Many-particle Dynamics -- Blue Edition
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  49
  50 // Maintainer: dnlebard
  51
  52 /*! \file HarmonicAngleForceComputeGPU.cc
  53     \brief Defines HarmonicAngleForceComputeGPU
  54 */
  55
  56 #ifdef WIN32
  57 #pragma warning( push )
  58 #pragma warning( disable : 4244 )
  59 #endif
  60
  61 #include "HarmonicAngleForceComputeGPU.h"
  62
  63 #include <boost/python.hpp>
  64 using namespace boost::python;
  65
  66 #include <boost/bind.hpp>
  67 using namespace boost;
  68
  69 using namespace std;
  70
  71 /*! \param sysdef System to compute angle forces on
  72 */
  73 HarmonicAngleForceComputeGPU::HarmonicAngleForceComputeGPU(boost::shared_ptr<SystemDefinition> sysdef)
  74         : HarmonicAngleForceCompute(sysdef)
  75     {
  76     // can't run on the GPU if there aren't any GPUs in the execution configuration
  77     if (!exec_conf->isCUDAEnabled())
  78         {
  79         m_exec_conf->msg->error() << "Creating a AngleForceComputeGPU with no GPU in the execution configuration" << endl;
  80         throw std::runtime_error("Error initializing AngleForceComputeGPU");
  81         }
  82
  83     // allocate and zero device memory
  84     GPUArray<Scalar2> params(m_angle_data->getNTypes(), exec_conf);
  85     m_params.swap(params);
  86
  87     m_tuner.reset(new Autotuner(32, 1024, 32, 5, 100000, "harmonic_angle", this->m_exec_conf));
  88     }
  89
  90 HarmonicAngleForceComputeGPU::~HarmonicAngleForceComputeGPU()
  91     {
  92     }
  93
  94 /*! \param type Type of the angle to set parameters for
  95     \param K Stiffness parameter for the force computation
  96     \param t_0 Equilibrium angle (in radians) for the force computation
  97
  98     Sets parameters for the potential of a particular angle type and updates the
  99     parameters on the GPU.
 100 */
 101 void HarmonicAngleForceComputeGPU::setParams(unsigned int type, Scalar K, Scalar t_0)
 102     {
 103     HarmonicAngleForceCompute::setParams(type, K, t_0);
 104
 105     ArrayHandle<Scalar2> h_params(m_params, access_location::host, access_mode::readwrite);
 106     // update the local copy of the memory
 107     h_params.data[type] = make_scalar2(K, t_0);
 108     }
 109
 110 /*! Internal method for computing the forces on the GPU.
 111     \post The force data on the GPU is written with the calculated forces
 112
 113     \param timestep Current time step of the simulation
 114
 115     Calls gpu_compute_harmonic_angle_forces to do the dirty work.
 116 */
 117 void HarmonicAngleForceComputeGPU::computeForces(unsigned int timestep)
 118     {
 119     // start the profile
 120     if (m_prof) m_prof->push(exec_conf, "Harmonic Angle");
 121
 122     // the angle table is up to date: we are good to go. Call the kernel
 123     ArrayHandle<Scalar4> d_pos(m_pdata->getPositions(), access_location::device, access_mode::read);
 124
 125     BoxDim box = m_pdata->getGlobalBox();
 126
 127     ArrayHandle<Scalar4> d_force(m_force,access_location::device,access_mode::overwrite);
 128     ArrayHandle<Scalar> d_virial(m_virial,access_location::device,access_mode::overwrite);
 129     ArrayHandle<Scalar2> d_params(m_params, access_location::device, access_mode::read);
 130
 131     ArrayHandle<AngleData::members_t> d_gpu_anglelist(m_angle_data->getGPUTable(), access_location::device,access_mode::read);
 132     ArrayHandle<unsigned int> d_gpu_angle_pos_list(m_angle_data->getGPUPosTable(), access_location::device,access_mode::read);
 133     ArrayHandle<unsigned int> d_gpu_n_angles(m_angle_data->getNGroupsArray(), access_location::device, access_mode::read);
 134
 135     // run the kernel on the GPU
 136     m_tuner->begin();
 137     gpu_compute_harmonic_angle_forces(d_force.data,
 138                                       d_virial.data,
 139                                       m_virial.getPitch(),
 140                                       m_pdata->getN(),
 141                                       d_pos.data,
 142                                       box,
 143                                       d_gpu_anglelist.data,
 144                                       d_gpu_angle_pos_list.data,
 145                                       m_angle_data->getGPUTableIndexer().getW(),
 146                                       d_gpu_n_angles.data,
 147                                       d_params.data,
 148                                       m_angle_data->getNTypes(),
 149                                       m_tuner->getParam(),
 150                                       m_exec_conf->getComputeCapability());
 151
 152     if (exec_conf->isCUDAErrorCheckingEnabled())
 153         CHECK_CUDA_ERROR();
 154     m_tuner->end();
 155
 156     if (m_prof) m_prof->pop(exec_conf);
 157     }
 158
 159 void export_HarmonicAngleForceComputeGPU()
 160     {
 161     class_<HarmonicAngleForceComputeGPU, boost::shared_ptr<HarmonicAngleForceComputeGPU>, bases<HarmonicAngleForceCompute>, boost::noncopyable >
 162     ("HarmonicAngleForceComputeGPU", init< boost::shared_ptr<SystemDefinition> >())
 163     ;
 164     }