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Make integrate kernels aware of neighbour list update

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This commit is contained in:
Maximilian Gaul 2022-01-24 18:04:50 +01:00
parent 7b592b5fc7
commit c4080e866e
2 changed files with 10 additions and 9 deletions
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12
src/force.cu
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@ -157,7 +157,6 @@ void cuda_final_integrate(bool doReneighbour, Parameter *param, Atom *atom) {
if(doReneighbour) {
checkCUDAError( "FinalIntegrate: velocity memcpy", cudaMemcpy(atom->vx, c_atom.vx, sizeof(MD_FLOAT) * atom->Nlocal * 3, cudaMemcpyDeviceToHost) );
checkCUDAError( "FinalIntegrate: position memcpy", cudaMemcpy(atom->x, c_atom.x, sizeof(MD_FLOAT) * atom->Nlocal * 3, cudaMemcpyDeviceToHost) );
}
}
@ -174,7 +173,9 @@ void cuda_initial_integrate(bool doReneighbour, Parameter *param, Atom *atom) {
checkCUDAError( "PeekAtLastError InitialIntegrate", cudaPeekAtLastError() );
checkCUDAError( "DeviceSync InitialIntegrate", cudaDeviceSynchronize() );
if(doReneighbour) {
checkCUDAError( "InitialIntegrate: velocity memcpy", cudaMemcpy(atom->vx, c_atom.vx, sizeof(MD_FLOAT) * atom->Nlocal * 3, cudaMemcpyDeviceToHost) );
}
checkCUDAError( "InitialIntegrate: position memcpy", cudaMemcpy(atom->x, c_atom.x, sizeof(MD_FLOAT) * atom->Nlocal * 3, cudaMemcpyDeviceToHost) );
}
@ -183,9 +184,13 @@ void initCudaAtom(Atom *atom, Neighbor *neighbor) {
const int Nlocal = atom->Nlocal;
checkCUDAError( "c_atom.x malloc", cudaMalloc((void**)&(c_atom.x), sizeof(MD_FLOAT) * atom->Nmax * 3) );
checkCUDAError( "c_atom.x memcpy", cudaMemcpy(c_atom.x, atom->x, sizeof(MD_FLOAT) * atom->Nmax * 3, cudaMemcpyHostToDevice) );
checkCUDAError( "c_atom.fx malloc", cudaMalloc((void**)&(c_atom.fx), sizeof(MD_FLOAT) * Nlocal * 3) );
checkCUDAError( "c_atom.vx malloc", cudaMalloc((void**)&(c_atom.vx), sizeof(MD_FLOAT) * Nlocal * 3) );
checkCUDAError( "c_atom.vx memcpy", cudaMemcpy(c_atom.vx, atom->vx, sizeof(MD_FLOAT) * Nlocal * 3, cudaMemcpyHostToDevice) );
checkCUDAError( "c_atom.type malloc", cudaMalloc((void**)&(c_atom.type), sizeof(int) * atom->Nmax) );
checkCUDAError( "c_atom.epsilon malloc", cudaMalloc((void**)&(c_atom.epsilon), sizeof(MD_FLOAT) * atom->ntypes * atom->ntypes) );
checkCUDAError( "c_atom.sigma6 malloc", cudaMalloc((void**)&(c_atom.sigma6), sizeof(MD_FLOAT) * atom->ntypes * atom->ntypes) );
@ -235,13 +240,8 @@ double computeForce(
}
*/
// Choose GPU where you want to execute code on
// It is possible to execute the same kernel on multiple GPUs but you have to copy the data multiple times
// Executing `cudaSetDevice(N)` before cudaMalloc / cudaMemcpy / calc_force <<< >>> will set the GPU accordingly
// HINT: Run with cuda-memcheck ./MDBench-NVCC in case of error
// HINT: Only works for data layout = AOS!!!
// checkCUDAError( "c_atom.fx memset", cudaMemset(c_atom.fx, 0, sizeof(MD_FLOAT) * Nlocal * 3) );

5
src/main.c
View File

@ -280,7 +280,7 @@ int main(int argc, char** argv)
const bool doReneighbour = (n + 1) % param.every == 0;
cuda_initial_integrate(doReneighbour, &param, &atom); // initialIntegrate(&param, &atom);
cuda_initial_integrate(doReneighbour, &param, &atom);
if(doReneighbour) {
timer[NEIGH] += reneighbour(&param, &atom, &neighbor);
@ -297,7 +297,8 @@ int main(int argc, char** argv)
timer[FORCE] += computeForce(doReneighbour, &param, &atom, &neighbor);
#endif
}
cuda_final_integrate(doReneighbour, &param, &atom); // finalIntegrate(&param, &atom);
cuda_final_integrate(doReneighbour, &param, &atom);
if(!((n + 1) % param.nstat) && (n+1) < param.ntimes) {
computeThermo(n + 1, &param, &atom);