md.h

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/*
Implemenataion based on:
A. Danalis, G. Marin, C. McCurdy, J. S. Meredith, P. C. Roth, K. Spafford, V. Tipparaju, and J. S. Vetter.
The scalable heterogeneous computing (shoc) benchmark suite.
In Proceedings of the 3rd Workshop on General-Purpose Computation on Graphics Processing Units, 2010.
*/

#include <stdlib.h>
#include <stdio.h>
#include "support.h"

#define TYPE double

// Problem Constants
#define nAtoms        256
#define maxNeighbors  16
// LJ coefficients
#define lj1           1.5
#define lj2           2.0

void md_kernel(TYPE force_x[nAtoms],
               TYPE force_y[nAtoms],
               TYPE force_z[nAtoms],
               TYPE position_x[nAtoms],
               TYPE position_y[nAtoms],
               TYPE position_z[nAtoms],
               int32_t NL[nAtoms*maxNeighbors]);
// Test harness interface code.

struct bench_args_t {
  TYPE force_x[nAtoms];
  TYPE force_y[nAtoms];
  TYPE force_z[nAtoms];
  TYPE position_x[nAtoms];
  TYPE position_y[nAtoms];
  TYPE position_z[nAtoms];
  int32_t NL[nAtoms*maxNeighbors];
};