[gmx-developers] mdrun continuation

Emanuel Peter Emanuel.Peter at chemie.uni-regensburg.de
Sun Apr 12 16:45:04 CEST 2009

Dear developers,

At the moment I want to do a loop over several mdruns. For this purpose
I included the function mdrunner after its first call in a for-loop.
In this inner loop I have included gmx_hbond as a subroutine.
The big problem is that there are problems with runtime-errors when I
want to execute this mdrunner function more than just one time.
I would like to check the H-bond statistics every mdrunner loop and I
want to implement a prototype algorithm that probably could handle with
this H-bond data.
Did anyone of you ever treat a problem like this ?
I know that there could be dangling pointers after the first call and
this would lead to such runtime errors. I tried to solve this with the
macro sfree.
If anyone could give me some advice for this problem I would be very
happy about that.
What pointers do I have to delete?
In what way should I try to clean my stack after a mdrunner call?
Thank you in advance.



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