Energy is NaN with CUFFT

[Axel]

>
> > there is no support for CUDA with parallel compiles.
>
> Oh, that explains things. Would perhaps be nice to mention it
> somewhere near the CUDA stuff in CP2K, let's say the example arch file
> or the cuda_tools directory.

please feel free to submit a patch that changes it
accordingly. cp2k is an open source project and
contributions from _everybody_ are welcome.

i thought it was clear from our previous discussions,
that CUDA support in cp2k is in pre-alpha status and
that you cannot expect anything to work other than the
test runs that we did on our machines and that
documentation is likely to be incomplete, misleading or
non-existing. due to the reasons explained before, CUDA
support in cp2k is not exactly a high priority project
for us. the gains are just too little (compared to, e.g.
coarse grained classical MD where we get >20x speedups).
for cp2k you are much better off buying a couple of
intel nehalem cpus than some GPUs.

cheers,
   axel.

> Regards,
> Ondrej