Gromacs
2024.4
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#include "gmxpre.h"
#include "gromacs/gpu_utils/devicebuffer.h"
#include "gromacs/gpu_utils/gmxsycl.h"
#include "gromacs/math/vec.h"
#include "gromacs/mdlib/leapfrog_gpu.h"
#include "gromacs/mdtypes/group.h"
#include "gromacs/utility/arrayref.h"
#include "gromacs/utility/fatalerror.h"
#include "gromacs/utility/template_mp.h"
#include "leapfrog_gpu_internal.h"
Implements Leap-Frog using SYCL.
This file contains SYCL implementation of back-end specific code for Leap-Frog.
Classes | |
class | LeapFrogKernel< numTempScaleValues, parrinelloRahmanVelocityScaling > |
Class name for leap-frog kernel. More... | |
Functions | |
template<NumTempScaleValues numTempScaleValues, ParrinelloRahmanVelocityScaling parrinelloRahmanVelocityScaling> | |
auto | gmx::leapFrogKernel (Float3 *__restrict__ gm_x, Float3 *__restrict__ gm_xp, Float3 *__restrict__ gm_v, const Float3 *__restrict__ gm_f, const float *__restrict__ gm_inverseMasses, float dt, const float *__restrict__ gm_lambdas, const unsigned short *__restrict__ gm_tempScaleGroups, Float3 prVelocityScalingMatrixDiagonal) |
Main kernel for the Leap-Frog integrator. More... | |
template<NumTempScaleValues numTempScaleValues, ParrinelloRahmanVelocityScaling parrinelloRahmanVelocityScaling, class... Args> | |
static void | gmx::launchLeapFrogKernel (const DeviceStream &deviceStream, int numAtoms, Args &&...args) |
Leap Frog SYCL kernel launch code. | |
static NumTempScaleValues | gmx::getTempScalingType (bool doTemperatureScaling, int numTempScaleValues) |
Convert doTemperatureScaling and numTempScaleValues to NumTempScaleValues. | |
template<class... Args> | |
static void | gmx::launchLeapFrogKernel (NumTempScaleValues tempScalingType, ParrinelloRahmanVelocityScaling parrinelloRahmanVelocityScaling, Args &&...args) |
Select templated kernel and launch it. | |
void | gmx::launchLeapFrogKernel (int numAtoms, DeviceBuffer< Float3 > d_x, DeviceBuffer< Float3 > d_xp, DeviceBuffer< Float3 > d_v, DeviceBuffer< Float3 > d_f, DeviceBuffer< float > d_inverseMasses, float dt, bool doTemperatureScaling, int numTempScaleValues, DeviceBuffer< unsigned short > d_tempScaleGroups, DeviceBuffer< float > d_lambdas, ParrinelloRahmanVelocityScaling parrinelloRahmanVelocityScaling, Float3 prVelocityScalingMatrixDiagonal, const DeviceStream &deviceStream) |
Backend-specific function to launch GPU Leap Frog kernel. More... | |