Gromacs
2022.5
|
#include "gmxpre.h"
#include "settle_gpu.h"
#include <assert.h>
#include <stdio.h>
#include <cmath>
#include <algorithm>
#include "gromacs/gpu_utils/devicebuffer.h"
#include "gromacs/gpu_utils/gputraits.h"
#include "gromacs/math/functions.h"
#include "gromacs/math/vec.h"
#include "gromacs/mdlib/settle_gpu_internal.h"
#include "gromacs/pbcutil/pbc.h"
Implements SETTLE using GPU.
This file contains implementation for the data management of GPU version of SETTLE constraints algorithm.