[gmx-users] On multi-core PCs and gromacs installation

[Mark Abraham]

On 4/07/2011 2:54 PM, Mr Bernard Ramos wrote:
> Hi everyone!
> I will be installing gromacs 4.5.x in another computer but this time 
> with four cores. The PC runs in windows and I will be using 
> cygwin. The instructions says:
> "If you want to run in parallel across a network, you need MPI. If you 
> are running on a supercomputer you probably already have an optimized 
> MPI version installed - consult your documentation or ask your system 
> administrator. See below for information about how to make use of MPI. 
> /As of GROMACS 4.5, threading is supported, so for e.g multi-core 
> workstations, MPI is no longer required/"
> The last note says that I do not have to install MPI. Do I still need 
> to install MPI using cygwin?
>

Probably not, but I haven't tested threading on Cygwin.

> Or cygwin/windows will do the MPI for me.
>

Nothing will do MPI for you. Threading and MPI are complementary 
approaches to achieving parallelism, and which is better depends on your 
execution environment.

Mark
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