36 lines
1.1 KiB
Text
36 lines
1.1 KiB
Text
#include "forces.cuh"
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__global__ void CAC::calc_forces_and_energies(real *xs, real *forces,
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real *energies, int n_particles,
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real *box_len,
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PairPotential &potential) {
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int i = blockIdx.x * blockDim.x + threadIdx.x;
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if (i < n_particles) {
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real xi = xs[3 * i];
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real yi = xs[3 * i + 1];
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real zi = xs[3 * i + 2];
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for (int j = 0; j < n_particles; j++) {
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if (i != j) {
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real xj = xs[3 * j];
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real yj = xs[3 * j + 1];
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real zj = xs[3 * j + 2];
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real dx = xi - xj;
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real dy = yi - yj;
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real dz = zi - zj;
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// Apply periodic boundary conditions
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dx -= box_len[0] * round(dx / box_len[0]);
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dy -= box_len[1] * round(dy / box_len[1]);
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dz -= box_len[2] * round(dz / box_len[2]);
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ForceAndEnergy sol = potential.calc_force_and_energy({dx, dy, dz});
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forces[3 * i] += sol.force.x;
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forces[3 * i + 1] += sol.force.y;
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forces[3 * i + 2] += sol.force.z;
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energies[i] = sol.energy;
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}
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}
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}
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}
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