Dear LAMMPS Developers,
One of our users found that
compute pe and
compute pe/atom + compute reduce sum give different results when using pair_style eam/intel.
Here is an example of the thermo output showing the inconsistency between the two compute methods (c_pe vs c_pesum):
Step c_pe c_pesum
0 -0.441513708603606 3.412067688176481
1 -0.440496952081080 3.414177483301626
I found that the difference between the two values (c_pe -c_pesum) is exactly equal to the value of
phi in :
as far as i recall, USER-INTEL pair styles do not tally per-atom stress or per-atom energy contributions, as that interferes with the way how they implement vectorization and threading.
Thanks for reporting, providing a simple reproducer, and identifying the source of the bug! The addition of phi you identified was zeroed out by this duplicate/unnecessary memset that can be removed from line 454 of pair_eam_intel.cpp.
454 - if (NEWTON_PAIR) memset(f + minlocal, 0, f_stride * sizeof(FORCE_T));
The fix is here: https://github.com/lammps/lammps/pull/1608
and should be merged soon.
Best, - Mike