[gmx-users] assembly loops for multiple architectures

[Mark Abraham]

P K wrote:
>  From the documentation, it's not clear to me how to build a version of 
> Gromacs 3.3 that includes assembly loops for multiple architectures.  Is 
> there a way to make a single set of executables that will use 
> appropriate assembly loops depending on the host architecture?

That would require that such an mdrun executable test for the host 
architecture at each run time. This would be wasteful of compute cycles 
in the vast majority of situations. Far more effective is the actual 
approach of detecting the architecture at configure/compile time and 
requiring the user to be sensible about what executables they run on 
what architectures.

What is inappropriate with configuring on each of the architectures, 
compiling an executable for use on that machine and then designing a 
mechanism to use the correct executable on each machine? The easiest way 
to the the latter is to install to a filespace local to each machine, in 
the same place on each machine, and now all you need to do is call 
/path/to/local/bin/mdrun on any machine.

Mark