ForceLJ::compute_fullneigh

[IbrahimAlKharusi]

Hi there ,,,

It may there is an issue with the ForceLJ::compute_fullneigh function in computing on the following lines

f[iPAD+0]+=fix
f[iPAD+1]+=fiy
f[i*PAD+2]+=fiz

they are should be protected similarly to half neighbour list force computation by using
#pragma omp atomic
f[iPAD+0]+=fix
#pragma omp atomic
f[iPAD+1]+=fiy
#pragma omp atomic
f[i*PAD+2]+=fiz

I know this have been highlighted as non-threaded function but still with mpi one processor it shows the different results for the same physical configuration ... you may compare the results between threaded halfneighbor and the fullneighbor results are different ...

the other option ofcourse to create threaded function for fullneighbor as have been done for halfneighbor.

please confirm if should be fixed or you have another opinion on this point.

[stanmoore1]

The full neighbor list by design doesn't need atomics because work is duplicated to avoid write conflicts.