[gmx-users] assembly loop and the C code

Erik Lindahl lindahl at sbc.su.se
Tue Mar 22 18:06:28 CET 2005


You can edit gmxlib/fnbf.c to do whatever you want, or use the CVS 
version where it is easier to selectively enable/disable assembly 



On Mar 22, 2005, at 4:16 PM, <justkewlguy at yahoo.com> wrote:

> Hi,
> I want to modify non-bonded interactions and for that I need to 
> disable assembly loops and use the C code (innerc.c) instead.  I have 
> done this successfully, however, the C code is significantly slower as 
> compared to assembly loop and I guess its mainly due to water-water 
> interactions.
> Is there any way to selectively disable assembly loops only for 
> solute-solute and solute-water interactions but still use the 
> fast water-water assembly loops ?
> Thanks in advance.
> Manoj
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