[gmx-developers] innerc to forcebuf: Energy is still zero

Mehmet Suezen suzen at theochem.tu-muenchen.de
Fri Apr 5 09:57:26 CEST 2002

Erik Lindahl wrote:
> Hi Mehmet,
> I'm not quite sure what your problem is; is it that you don't get any
> energies from the inner loop with your new interaction?

Hi Erik,

Problem is, I don't get the pair-potential energies (they are zero all
the time) in output files for bham and new interaction. Strange thing is
I didn't even touch bham loops. Moreover,
print statements at inner loop for vnbtot gives no-zero values at all. 

I have checked in may places that energy arrays are zero.(a 14,15th
members where defined as bham and new pot's energies)
- before and after or inside: do_fnbf(), do_force(), sum_epot() 
  grps->estat.ee[egBHAM] and   ener[i]
- identical input files with original GROMACS code gives energies
properly as expected :-)

Apparently, either energies do not passed properly from inner loops or I
some error in modification that affects this mechanism.

How could I put a print statements in outer-loops? Cos, what I did for
innerloops is
defining new function(simple print statement) and use this function with
assign() in
mkinl routines.In outher loops this strategy didn't work cos compiler
complains about conflicting data types.

Thanks a lot for any comments.


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