[gmx-developers] modifing nonbonded interactions

Mark Abraham Mark.Abraham at anu.edu.au
Sun Oct 19 02:03:44 CEST 2008

Nazish Hoda wrote:
> Hi all,
> I am trying to modify the source code for nonbonded interactions.
> I have made changes to the nb_kernelxxx_c.c subroutines. Everything 
> works fine when I call these subroutines explicitly from the subroutine 
> nonbonded.c.
> In the actual code these subroutines are called using a function pointer 
> kernelptr, which I am sure refer to the subroutines nb_kernelxxx_c.c
> But when I use this kernelptr, it somehow refers to the earlier 
> subroutines (not to the one I have modified.).
> I think I need to put one of the object file in some different directory.
> I have not been able to figure this out and am struggling on this for 
> few weeks. If any of the developer can let me know it will save lots of 
> my time.

In addition to the other suggestions, you may wish to consider how 
gmx_setup_kernels may be replacing generic kernels with optimized ones.


More information about the gromacs.org_gmx-developers mailing list