Dear all,
In the eff package, fix_nh_eff.cpp:
As shown in the figure, the velocity update formula should be：ervel[i] += dtfm * erforce[i] / mefactor，but it is missing the +. In other words, the ervel is equal to at but not v0+at.
Do anyone has any advice ?
Thanks in advance
Zhou
@zzh thanks for the report. This looks like a genuine bug to me.
While I have very limited knowledge of the EFF package as such, I have tried to update “fix_nh_eff.cpp” to use the same updates for Atom::ervel[] and Atom::eradius[] as they are used in “fix_nve_eff.cpp”
See: Collected small changes and fixes by akohlmey · Pull Request #4103 · lammps/lammps · GitHub
I have reached out to the author of the EFF package for comment on this change.
It might help if you would try to apply the change, make tests, and report if it improves the situation.
I will test the corrected code，thanks for your replying!
Thanks Zhou for picking up on this and thanks Axel for responding + updating the code; yes, should be consistent with fix_nve_eff.cpp.