Compute user-fep example fails when running with package gpu

Hello all,

I ran the example CH4-CF4/bar01 with the package gpu and the simulation runs fine until the step where the compute fep would begin.

The error message is: ERROR on proc 2: Out of range atoms - cannot compute PPPM (…/pppm_gpu.cpp:226)

I had previosly tested with the same executable without the package gpu and the example runs fine.

I would like to know if indeed the compute fep is incompatible with the package gpu and if there are any plans to add this capability.

Thanks a lot,

Guilherme Carneiro

Possibly Trung can comment on the GPU part.

I can’t think of a reason this would matter.

You should also contact the author of the USER-FEP
package to see what he says.

Steve

Hi Guilherme,

I can reproduce the behavior, but haven’t figured out why yet. Let me look at the code closely and get back to you as soon as possible.

-Trung

Hi Guilherme,

please rebuild LAMMPS with the attached source files. I think I fixed the issue you encountered with compute fep and gpu pair styles/sub-styles.

Let me know if it works for your tests.

Best,
-Trung

compute_fep.h (2.54 KB)

compute_fep.cpp (20.9 KB)