[gmx-developers] real in C++

[Berk Hess]

Yes, for this we would want to introduce multiple different reals.

Cheers,

Berk

On 02/25/2013 04:37 PM, Szilárd Páll wrote:
> One thing to note is that we would like to have an additional mixed 
> precision scheme, hopefully in 5.0. The idea is that part of the code, 
> like force calculations, would run in single precision with fixed 
> precision accumulators/reduction and double for whatever it makes 
> sense/is useful. Using real everywhere could make achieving this quite 
> difficult, right?
>
> --
> Szilárd
>
>
> On Mon, Feb 25, 2013 at 3:50 PM, Mark Abraham 
> <mark.j.abraham at gmail.com <mailto:mark.j.abraham at gmail.com>> wrote:
>
>     I'm not aware of a need to change the way we implement this.
>
>     Berk and I have mooted the desirability of switching our naming
>     scheme to "double-" vs "mixed-precision" on the grounds that
>     aspects of the virial computation have been in double precision
>     for a long time. We may as well avoid people leaping to the
>     conclusion that "single-precision" GROMACS must be dodgy because
>     you need double precision for some aspects of the algorithm.
>
>     Mark
>
>     On Sun, Feb 24, 2013 at 10:09 PM, David van der Spoel
>     <spoel at xray.bmc.uu.se <mailto:spoel at xray.bmc.uu.se>> wrote:
>
>         Hi,
>
>         did we decide on how to treat real variables in C++?
>         There is nothing stopping us from keeping the same
>
>         #ifdef GMX_DOUBLE
>         typedef double real;
>         #else
>         typedef float real;
>         #endif
>
>         that we have use for decades. Or is there reason to change it?
>
>         Cheers,
>         -- 
>         David van der Spoel, Ph.D., Professor of Biology
>         Dept. of Cell & Molec. Biol., Uppsala University.
>         Box 596, 75124 Uppsala, Sweden. Phone: +46184714205
>         <tel:%2B46184714205>.
>         spoel at xray.bmc.uu.se <mailto:spoel at xray.bmc.uu.se>
>         http://folding.bmc.uu.se
>         -- 
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>
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