Change default precision to float and use float4 for force and potential calculations
This commit is contained in:
parent
dd83fc6330
commit
130b613a7c
9 changed files with 151 additions and 362 deletions
|
@ -3,72 +3,71 @@
|
|||
#include "potentials/pair_potentials.cuh"
|
||||
#include "precision.hpp"
|
||||
#include <cstdio>
|
||||
#include <type_traits>
|
||||
#include <variant>
|
||||
#include <cuda_runtime.h>
|
||||
#include <vector>
|
||||
|
||||
namespace CAC {
|
||||
|
||||
inline void reset_forces_and_energies(int n_particles, real *forces,
|
||||
real *energies) {
|
||||
cudaMemset(forces, 0, n_particles * sizeof(real) * 3);
|
||||
cudaMemset(energies, 0, n_particles * sizeof(real));
|
||||
inline void reset_forces_and_energies(int n_particles,
|
||||
float4 *forces_energies) {
|
||||
cudaMemset(forces_energies, 0, n_particles * sizeof(float4));
|
||||
}
|
||||
|
||||
template <typename PotentialType>
|
||||
__global__ void calc_forces_and_energies(real *xs, real *forces, real *energies,
|
||||
__global__ void calc_forces_and_energies(float4 *pos, float4 *force_energies,
|
||||
int n_particles, real *box_len,
|
||||
PotentialType potential) {
|
||||
|
||||
int i = blockIdx.x * blockDim.x + threadIdx.x;
|
||||
|
||||
if (i < n_particles) {
|
||||
real xi = xs[3 * i];
|
||||
real yi = xs[3 * i + 1];
|
||||
real zi = xs[3 * i + 2];
|
||||
float4 my_pos = pos[i]; // Loads 16 bytes in one transaction
|
||||
real xi = my_pos.x;
|
||||
real yi = my_pos.y;
|
||||
real zi = my_pos.z;
|
||||
|
||||
real total_fx = 0, total_fy = 0, total_fz = 0, total_energy = 0;
|
||||
|
||||
for (int j = 0; j < n_particles; j++) {
|
||||
if (i != j) {
|
||||
real xj = xs[3 * j];
|
||||
real yj = xs[3 * j + 1];
|
||||
real zj = xs[3 * j + 2];
|
||||
|
||||
real dx = xi - xj;
|
||||
real dy = yi - yj;
|
||||
real dz = zi - zj;
|
||||
float4 other_pos = pos[j];
|
||||
real dx = xi - other_pos.x;
|
||||
real dy = yi - other_pos.y;
|
||||
real dz = zi - other_pos.z;
|
||||
|
||||
// Apply periodic boundary conditions
|
||||
dx -= box_len[0] * round(dx / box_len[0]);
|
||||
dy -= box_len[1] * round(dy / box_len[1]);
|
||||
dz -= box_len[2] * round(dz / box_len[2]);
|
||||
|
||||
ForceAndEnergy sol = potential.calc_force_and_energy({dx, dy, dz});
|
||||
forces[3 * i] += sol.force.x;
|
||||
forces[3 * i + 1] += sol.force.y;
|
||||
forces[3 * i + 2] += sol.force.z;
|
||||
energies[i] += sol.energy;
|
||||
float4 sol = potential.calc_force_and_energy({dx, dy, dz});
|
||||
total_fx += sol.x;
|
||||
total_fy += sol.y;
|
||||
total_fz += sol.z;
|
||||
total_energy += sol.w;
|
||||
}
|
||||
}
|
||||
|
||||
force_energies[i] = make_float4(total_fx, total_fy, total_fz, total_energy);
|
||||
}
|
||||
}
|
||||
|
||||
inline void launch_force_kernels(real *xs, real *forces, real *energies,
|
||||
inline void launch_force_kernels(float4 *xs, float4 *force_energies,
|
||||
int n_particles, real *box_len,
|
||||
std::vector<PairPotentials> potentials,
|
||||
int grid_size, int block_size) {
|
||||
|
||||
reset_forces_and_energies(n_particles, forces, energies);
|
||||
reset_forces_and_energies(n_particles, force_energies);
|
||||
|
||||
for (const auto &potential : potentials) {
|
||||
std::visit(
|
||||
[&](const auto &potential) {
|
||||
using PotentialType = std::decay_t<decltype(potential)>;
|
||||
calc_forces_and_energies<PotentialType><<<grid_size, block_size>>>(
|
||||
xs, forces, energies, n_particles, box_len, potential);
|
||||
xs, force_energies, n_particles, box_len, potential);
|
||||
},
|
||||
potential);
|
||||
cudaDeviceSynchronize();
|
||||
}
|
||||
}
|
||||
} // namespace CAC
|
||||
|
||||
#endif
|
||||
|
|
Loading…
Add table
Add a link
Reference in a new issue