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