[gmx-users] query on replica exchange

Mark Abraham mark.j.abraham at gmail.com
Fri May 31 09:05:12 CEST 2013


You can only have as many replicas as you have MPI processes available, but
you can find out how to configure your MPI to allow such over-subscription
of your hardware.

On May 31, 2013 6:28 AM, "Sanku M" <msanku65 at yahoo.com> wrote:

> Hi,
>   I am wondering if there is a way I can use twice more number of replica
> than the number of CPU is available so that each replica will run at 50 %
> CPU usage..For example if I have 48 replica and have 24 CPUs, is it a
> possibility to perform Replica exchange in gromacs ?
> I was using gromacs4.5.4 and I could not get it worked. It works only when
> I had atleast equal number of Replica and CPU available.
> Any help will be appreciated.
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