[gmx-developers] modifing nonbonded interactions

[Nazish Hoda]

Thanks for the suggestions.
I figured out that some of these subroutines are written in
assembly languages, which I have not changed. These are files with
extension *.s. I have never done assembly language coding so I am
trying to figure this out.

These are subroutines in the directory nb_kernel_x86_64_sse and the  
Readme file says it is SSE assembly language. If anyone has any  
experience with this or knows about any good and easy to follow  
reading resource that would
be of great help.

Thanks, Nazish.


Quoting Mark Abraham <Mark.Abraham at anu.edu.au>:

> 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.
>
> Mark
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