[gmx-developers] mknb doesn't work on BlueGene with --enable-ppc-sqrt in single precision

Roland Schulz roland at utk.edu
Fri Sep 4 06:10:47 CEST 2009


there are some autogeneration tools available like

or one could use more macro/preprocessor.

I doubt that one can write a generator which is easy to understand and which
writes all kernels. But may be using some generation to reduce the total
number of files is possible.


On Thu, Sep 3, 2009 at 1:07 PM, Erik Lindahl <lindahl at cbr.su.se> wrote:

> Hi,
> On Sep 3, 2009, at 3:18 AM, Roland Schulz wrote:
>  I fixed it in the release branch (thus it will be in 4.0.6).
>> How is one supposed to change the kernels in the head branch? Is there
>> some script to generate the generic kernels? The output of mknb -fortran
>> --ppc_invsqrt is different than what is in nb_kernel_power6. So changing
>> something in nb_kernel_power6 requires to change each file?
> Uhm... I *think* I generated them with the mknb, but I might have changed
> something in the generator since.
> One of the main reasons for abandoning mknb is that it should at least be
> possible to implement a new interaction by simply copying-and-changing a
> routine, rather than first having to understand a stupid meta-language. So,
> while we could of course try to extend/modify it, that would just put us
> back in the same position if all changes *have* to be incorporated in mknb.
> While it's a neat idea to have a single generator to write exactly the code
> we need for every single architecture, it will probably turn into a
> maintenance nightmare in the long run, in particular since the present
> version of mknb is a horrible hack I wrote years ago. I'd be quite
> interested in good suggestions, in particular since we're preparing an
> overhaul of the nonbonded kernels to enable more features like analytic
> switch/shift, kernels that only compute potentials (=speedup!), etc.
> Cheers,
> Erik
> _______________________________________________
> gmx-developers mailing list
> gmx-developers at gromacs.org
> http://lists.gromacs.org/mailman/listinfo/gmx-developers
> Please don't post (un)subscribe requests to the list. Use thewww interface
> or send it to gmx-developers-request at gromacs.org.

ORNL/UT Center for Molecular Biophysics cmb.ornl.gov
865-241-1537, ORNL PO BOX 2008 MS6309
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-developers/attachments/20090904/a82dab0f/attachment.html>

More information about the gromacs.org_gmx-developers mailing list