/** * Perform the first step of Brownian integration. */ __kernel void integrateBrownianPart1(float tauDeltaT, float noiseAmplitude, __global const float4* restrict force, __global float4* restrict posDelta, __global const float4* restrict velm, __global const float4* restrict random, unsigned int randomIndex) { randomIndex += get_global_id(0); for (int index = get_global_id(0); index < NUM_ATOMS; index += get_global_size(0)) { float invMass = velm[index].w; posDelta[index] = (float4) (tauDeltaT*invMass*force[index].xyz + noiseAmplitude*sqrt(invMass)*random[randomIndex].xyz, 0.0f); randomIndex += get_global_size(0); } } /** * Perform the second step of Brownian integration. */ __kernel void integrateBrownianPart2(float oneOverDeltaT, __global float4* posq, __global float4* velm, __global const float4* restrict posDelta) { for (int index = get_global_id(0); index < NUM_ATOMS; index += get_global_size(0)) { float4 delta = posDelta[index]; velm[index].xyz = oneOverDeltaT*delta.xyz; posq[index].xyz = posq[index].xyz + delta.xyz; } }