[gmx-users] remd

gigo gigo at ibb.waw.pl
Fri Jul 12 17:50:31 CEST 2013


On 2013-07-12 07:58, Shine A wrote:
> Hi Sir,
>          Is it possible to run an REMD simulation having 16 replicas 
> in a
> cluster(group of cpu) having 8 nodes. Here each node have 8 
> processors.

It is possible. If you have Gromacs (version >= 4.6) compiled with MPI 
and you specify the number of replicas (-multi 16) in the mdrun command 
and 64 processors are allocated by mpirun, mdrun should start 4 MPI 
processes per each replica. It worked for me, at least. With OpenMP 
parallelization it would run faster, I have some problems with it 
though. Read the latest posts "Problems with REMD in Gromacs 4.6.3".

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