update_constrain_gpu_impl.cpp File Reference

#include "gmxpre.h"
#include "update_constrain_gpu_impl.h"
#include <cassert>
#include <cmath>
#include <cstdio>
#include <algorithm>
#include "gromacs/gpu_utils/capabilities.h"
#include "gromacs/gpu_utils/device_context.h"
#include "gromacs/gpu_utils/device_stream.h"
#include "gromacs/gpu_utils/devicebuffer.h"
#include "gromacs/gpu_utils/gpueventsynchronizer.h"
#include "gromacs/gpu_utils/gputraits.h"
#include "gromacs/mdlib/leapfrog_gpu.h"
#include "gromacs/mdlib/update_constrain_gpu.h"
#include "gromacs/mdlib/update_constrain_gpu_internal.h"
#include "gromacs/mdtypes/mdatom.h"
#include "gromacs/timing/wallcycle.h"
#include "gromacs/topology/mtop_util.h"

Include dependency graph for update_constrain_gpu_impl.cpp:

Description

Implements update and constraints class.

The class combines Leap-Frog integrator with LINCS and SETTLE constraints.

Todo:

The computational procedures in members should be integrated to improve computational performance.

Author

Artem Zhmurov zhmur.nosp@m.ov@g.nosp@m.mail..nosp@m.com