[gmx-developers] Kernel Reduction

[Delon Levi]

Thank you.  The environment variable did the trick.

Delon



On 4/19/07, Berk Hess <hessb at mpip-mainz.mpg.de> wrote:
>
> Delon Levi wrote:
>
> > I have a run of GROMACS that uses the following cores:
> >   nb_kernel112
> >   nb_kernel100
> >   nb_kernel110
> >   nb_kernel111
> >   nb_kernel101
> >
> > All of these cores are basically running the same Coulombic/Van der
> > Waals kernel.   Sometimes there are 3 interactions in the inner loop
> > calculated, sometimes 9 (noted that with nb_kernel100 and nb_kernel101
> > van der Waals is not calculated).  What I want to do is just call
> > nb_kernel110 (which does 1 interaction in the inner loop) and have the
> > data structures formatted so that only nb_kernel110 is called.  Is
> > there a relatively easy way to get the code to do this, or something
> > equivalent where 1 simple core is called?
>
> Not for your system.
> A non-zero last digit means solvent optimization, so you apparently
> have water in your system. You can get rid of the solvent optimization
> by setting the environment variable GMX_NO_SOLV_OPT
> The second 0 means no LJ. This is because water H's (and maybe other
> atoms in your system) have no LJ. You can not avoid these loops,
> unless you edit src/mdlib/ns.c to not check for the LJ parameters.
>
> Berk.
>
>
>
> >
> > Delon
> >
> >------------------------------------------------------------------------
> >
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