running in serial while using hybrid pair_style

Dear Axel,

I have attached two different input files. Both of them have the problem of running in serial.

ok. i see what is happening. this has nothing to do with running in
serial. it will happen with MPI enabled executables as well.

this is actually a known problem in USER-OMP, that has been around for
a while and that can only be fixed by refactoring some rather
fundamental parts of the USER-OMP code.
this happens when a) you compute per atom energies (or stress) and b)
are using a hybrid pair style and c) are using USER-OMP pair styles
with more than one thread.
under these circumstances, the per atom atom data is not collected
correctly (i.e. you have only the contributions from the first

at the moment the only viable workaround is to use only one thread.
this problem can only be solved by programming.
i've recorded the issue at



after digging some more into the source, i found a way to correct the
bug without having to refactor the whole USER-OMP code.
the fix should be included in the next patch.


update: the corrected version is now available in the 26 Jan 2017 version.


Thank you so much. I will update and let you know about the results,