[gmx-developers] nrexcl definition

hessb at mpip-mainz.mpg.de hessb at mpip-mainz.mpg.de
Thu Jan 31 08:33:13 CET 2008

> In the cvs version, did the definition of nrexcl change?  I am using a
> homemade potential and I have always used nrexcl=3 (with gromacs 3.3.2).
> If
> I use this same definition with the cvs version, I get errors saying
> A list of missing interactions:
> n831(0):                LJ-14 of  15302 missing    10680
> n831(0):
> The first 10 missing interactions, except for exclusions:
> n831(0):                LJ-14 atomsn831(0):  2059n831(0):   234n831(0):
> When I change nrexcl to 4, the messages go away(I want there to be no
> LJ-14
> interactions, which this seems to do).  I think the definition of nrexcl
> changed somewhere, but I haven't seen documentation of it.
>  Was there a change, or does it look like I'm doing something incorrectly?
> thanks
> -Paul

No, nothing has changed.
But there were some bugs in the domain decomposition which could
lead to problems. I fixed these on January 29th. Somebody else
also reported incorrect interaction prints. I suspect that these
came from memory corruption, but I am not completely sure.
If you were not running the latest CVS, please try.
If you were, could you send me a tpr file that causes problems?

But setting nrexcl to 3 (or 4) does NOT remove LJ-14.
LJ-14 are listed separately in the topology in the [ pairs ] section.


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