[gmx-users] mixed single-precision GPU and double-precision CPU calculation

[Berk Hess]

Hi,

As the new Verlet cut-off scheme, also used on the GPU, uses separate non-bonded
coordinate and force buffers, implementing this will require very little code changes.
All real variables in the nbnxn_atomdata_t data structure and in all code operating
on them should be replaced by floats. We might implement this, but currently we are
far too busy with other things.

Cheers,

Berk

----------------------------------------
> From: makoto-yoneya at aist.go.jp
> To: gmx-users at gromacs.org
> Date: Thu, 29 Nov 2012 09:37:41 +0900
> Subject: [gmx-users] mixed single-precision GPU and double-precision CPU calculation
>
> Dear GROMACS peoples:
>
> I know the current gromacs-4.6 can't build with both GPU and double
> precision being enable.
> I'm wondering is it possible to modify mixed single-precision
> (non-bonded) GPU calculation and double-precision CPU calculation?
> I suppose this combination would be practically useful when we needs high
> precision constraint
> calculation (with SHAKE or LINCS etc.).
> If it is possible by modifying some routine, please teach me the routine to
> modify.
> I would like to try it.
>
> Thank you for advance.
>
> Makoto Yoneya, Dr.
> AIST, Japan
>
> Makoto Yoneya, Dr.
> http://staff.aist.go.jp/makoto-yoneya/
>
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