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fix(pme): correct virial prefactor sign after box updates #77

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Merged
xiaoxuan-yu merged 1 commit into from
Oct 8, 2026
Merged

fix(pme): correct virial prefactor sign after box updates #77

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4 changes: 2 additions & 2 deletions SPONGE/PM_force/PM_force.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -1219,7 +1219,7 @@ static __global__ void up_box_bc(int fftx, int ffty, int fftz, float* PME_BC,
}
else
{
bc_local = (float)1.0 / PI / msq * exp(mprefactor * msq) /
bc_local = (float)1.0 / PI / msq * exp(-mprefactor * msq) /
volume * PME_BC0[index];
virial_bc_local.a11 =
1 - 2 / msq * (1 + mprefactor * msq) * m.x * m.x;
Expand Down Expand Up @@ -1255,7 +1255,7 @@ void Particle_Mesh::Update_Box(const Boundary boundary, LTMatrix3 g, float dt)
{
float volume = boundary.cell.a11 * boundary.cell.a22 * boundary.cell.a33;
neutralizing_factor = -0.5 * CONSTANT_Pi / (beta * beta * volume);
float mprefactor = PI * PI / -beta / beta;
float mprefactor = PI * PI / beta / beta;
dim3 blockSize = {8, 8, CONTROLLER::device_max_thread / 64};
dim3 gridSize = {64, 64};
Launch_Device_Kernel(up_box_bc, gridSize, blockSize, 0, NULL, fftx, ffty,
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