[gmx-users] RH80 upgrade problem - partial resolution

[Erik Lindahl]

>
>
> *Apparently* all went well, but when I came to try to set the MD going 
> on
> 2 processors of the server I found that there was no mdrun_mpi!  This
> seems weird since I used the --enable-mpi flag with configure.
>
> How can I get an mdrun_mpi from conventional compilation?!
>

The type-prefix option is only available in fftw, and Gromacs is 
compiled in single precision by default. For double, you'll have to use 
--disable-float.

When you run configure with --enable-mpi you should get an information 
message at the end telling you that you can use

--program-suffix=_mpi

if you don't want to overwrite the normal binaries. You probably did 
that, but just rename the mdrun program to mdrun_mpi and recompile the 
non-mpi version to fix it.

Cheers,

Erik