static void Main(string[] args)
{
InitKernels();
int n = 0x1000000;
float[] xx = new float[n];
float[] yy = new float[n];
float[] zz = new float[n];
int[] tt = new int[n];
float L = 512;
float Lx = L, Ly = L, Lz = L;
CudaDeviceVariable <float> gpu_lengths = new float[] { Lx, Ly, Lz };
for (int i = 0; i < n; i++)
{
xx[i] = ((float)(i & 0x0000FF) / (float)0x000100 - 0.5F) * Lx;
yy[i] = ((float)(i & 0x00FF00) / (float)0x010000 - 0.5F) * Ly;
zz[i] = ((float)(i & 0xFF0000) / (float)0x1000000 - 0.5F) * Lz;
tt[i] = 1;
}
SimulationMolecules simulationMolecules = new SimulationMolecules(xx, yy, zz, tt);
for (int i = 0; i < 10; i++)
{
Console.WriteLine($"{i} = ({simulationMolecules.x[i]},{simulationMolecules.y[i]},{simulationMolecules.z[i]})");
}
int ii = 0x808080;
Console.WriteLine($"{ii} = ({simulationMolecules.x[ii]},{simulationMolecules.y[ii]},{simulationMolecules.z[ii]})");
Interactions interactions = new Interactions();
interactions.SetLJParameters(1, 1, 1.5F, 1.5F);
float[] cachedEnergies = new float[n / THREADS_PER_BLOCK + 1];
CudaDeviceVariable <float> gpu_energies = cachedEnergies;
energyOfExistingMolecule.Run(n,
simulationMolecules.gpu_x.DevicePointer,
simulationMolecules.gpu_y.DevicePointer,
simulationMolecules.gpu_z.DevicePointer,
simulationMolecules.gpu_types.DevicePointer,
interactions.SigmaPointer(),
interactions.EpsilonPointer(),
gpu_lengths.DevicePointer,
2.5F,
0x808080,
gpu_energies.DevicePointer
);
gpu_energies.CopyToHost(cachedEnergies);
double e = cachedEnergies.Sum();
Console.WriteLine($"Energy = {e}");
Console.Read();
}
public Interactions(Interactions i)
{
sigma = i.sigma;
epsilon = i.epsilon;
}