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

Mark Abraham Mark.Abraham at anu.edu.au
Mon Jul 4 07:08:00 CEST 2011

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.

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