Hi,
I have just committed a bug fix in subroutine do_pme_recip
to prevent a seg fault in test/LES/Run.PME_LES.
Also I have just added pimd initialization when ineb > 0.
These should be carefully examined because the interplay between
pimd, neb, and les is not clear to me.
My cvs logs for ew_force.f and sander.f
are detailed and raise several issues.
In addition, updated documentation and detailed comments seem to be
lacking. Furthermore, we need more test cases for these features;
think out of the box; for example, there are no test cases in LES
for ineb > 0 even though code paths for such exist.
thanks,
Scott
Received on Sun Jul 22 2007 - 06:07:52 PDT
