When running ELCIC with P3M-GPU (so ELC with dielectric contrasts enabled), the resulting forces are wrong. See e.g. here, as compared to the CPU
The reason is that we use assign_charges in the ELC code, to assign charges to the P3M-mesh for long-range calculations are ignored on the GPU. On the GPU it seems ike the mesh is build on device from the device particle buffer, which means that all forces with P3M-GPU and ELCIC were wrong.
Since regular ELC is not using assign_charges, it's unaffacted.
Probably not too difficult to get working properly.
When running ELCIC with P3M-GPU (so ELC with dielectric contrasts enabled), the resulting forces are wrong. See e.g. here, as compared to the CPU
The reason is that we use
assign_chargesin the ELC code, to assign charges to the P3M-mesh for long-range calculations are ignored on the GPU. On the GPU it seems ike the mesh is build on device from the device particle buffer, which means that all forces with P3M-GPU and ELCIC were wrong.Since regular ELC is not using
assign_charges, it's unaffacted.Probably not too difficult to get working properly.