[gmx-developers] Adding computing kernels in shared linked library

[Bogdan Costescu]

2011/8/25 Sebastian Jodłowski <jodelek at icm.edu.pl>:
> I run valgrind on mdrun and for 100 step of minimization set in
> mini.mdp file do_cg() is called 148 times in non-library version
> wherease in library version it is called only 132 times.

My guess is that you are mixing types of different precision, such
that small differences that you don't even see when printing with only
say 3 digits after comma account for the different behavior. Without
seeing the code and the way it is built it's hard to be more
precise... but let's give it a try: are you using only "real" and
"rvec" type variables ? Or are you converting to/from some other
precision ?

Cheers,
Bogdan