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Rewrite the force calculations to fix memory issues

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This commit is contained in:
Alex Selimov 2025-09-10 22:47:54 -04:00
parent 2d948a7e76
commit ac44ceaab1
Signed by: aselimov
GPG key ID: 3DDB9C3E023F1F31
4 changed files with 79 additions and 64 deletions
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21
tests/cuda_unit_tests/test_forces.cu
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@ -5,13 +5,13 @@
// Include your header files
#include "forces.cuh"
#include "pair_potentials.cuh"
#include "potentials/pair_potentials.cuh"
#include "precision.hpp"
class CudaForceKernelTest : public ::testing::Test {
protected:
const int BLOCK_SIZE = 1;
const int THREADS_PER_BLOCK = 4;
const int GRID_SIZE = 1;
const int BLOCK_SIZE = 4;
void SetUp() override {
// Set up CUDA device
@ -66,17 +66,9 @@ protected:
real *d_energies = allocateAndCopyToGPU(energies);
real *d_box_len = allocateAndCopyToGPU(box_dimensions);
// Allocate potential on the GPU
LennardJones h_potential(1.0, 1.0, 3.0);
LennardJones *d_potential;
checkCudaError(cudaMalloc(&d_potential, sizeof(LennardJones)),
"cudaMalloc potential");
checkCudaError(cudaMemcpy(d_potential, &h_potential, sizeof(LennardJones),
cudaMemcpyHostToDevice),
"cudaMemcpy H2D potential");
CAC::calc_forces_and_energies<<<BLOCK_SIZE, THREADS_PER_BLOCK>>>(
d_positions, d_forces, d_energies, n_particles, d_box_len, d_potential);
std::vector<PairPotentials> potentials = {LennardJones(1.0, 1.0, 3.0)};
CAC::launch_force_kernels(d_positions, d_forces, d_energies, n_particles,
d_box_len, potentials, GRID_SIZE, BLOCK_SIZE);
checkCudaError(cudaGetLastError(), "kernel launch");
checkCudaError(cudaDeviceSynchronize(), "kernel execution");
@ -88,7 +80,6 @@ protected:
checkCudaError(cudaFree(d_positions), "cudaFree positions");
checkCudaError(cudaFree(d_box_len), "cudaFree box_len");
checkCudaError(cudaFree(d_potential), "cudaFree potential");
return {result_forces, result_energies};
}