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.


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.


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.


compute_fep.h (2.54 KB)

compute_fep.cpp (20.9 KB)