[gmx-users] double precision

[Erik Lindahl]

On Wed, 2002-03-06 at 13:17, hugo verli wrote:
> I have compiled gromacs using ./configure --enable-double.
> Is there some way to know if the minimization is runing at double precision and
> so detecting if I have made something worng in instalation?
> 
> My intent is to made normal mode calculations and because of that I'm using
> double precision.
> 

Hi Hugo,

When you run any of the gromacs programs (including mdrun) in double
precision it will add this to the program name that appears just after
the GPL license text both in the output and log file, e.g:


                    :-)  mdrun (double precision) (-:


You can also check it at analysis time - when the tools open a file it
should say that it is reading a double precision file.

(If it's important you should check both, since a single precision
program can read a double precision file and vice versa)

Cheers,

Erik