Hi!
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".
Best,
G
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