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Integrate GROMACS GPU implementation into master branch

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Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
This commit is contained in:
Rafael Ravedutti
2022-11-08 18:33:23 +01:00
parent 493915fe95
commit c70ebce4c1
9 changed files with 480 additions and 84 deletions
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24
lammps/includes/device.h
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@@ -1,24 +0,0 @@
/*
* Copyright (C) 2022 NHR@FAU, University Erlangen-Nuremberg.
* All rights reserved. This file is part of MD-Bench.
* Use of this source code is governed by a LGPL-3.0
* license that can be found in the LICENSE file.
*/
#include <atom.h>
#include <neighbor.h>
#ifndef __DEVICE_H_
#define __DEVICE_H_
#ifdef CUDA_TARGET
#include <cuda_runtime.h>
extern void cuda_assert(const char *msg, cudaError_t err);
#endif
extern void initDevice(Atom*, Neighbor*);
extern void *allocateGPU(size_t bytesize);
extern void *reallocateGPU(void *ptr, size_t new_bytesize);
extern void memcpyToGPU(void *d_ptr, void *h_ptr, size_t bytesize);
extern void memcpyFromGPU(void *h_ptr, void *d_ptr, size_t bytesize);
extern void memsetGPU(void *d_ptr, int value, size_t bytesize);
#endif