[gmx-users] Reg: Number of nodes in REMD

Justin A. Lemkul jalemkul at vt.edu
Thu Jan 19 19:42:16 CET 2012

Rohit Farmer wrote:
> Hi there,
> I am trying to run REMD using the following command
>  mdrun_mpi -s run_.tpr -multi 8 -replex 100
> and i am getting the following error
> Fatal error:
> The number of nodes (1) is not a multiple of the number of simulations (8)
> i tried using -np option to give the number of nodes but it is also not 
> working.

The mdrun_mpi -np option is not used; the parallel job needs to be initiated via 
mpirun, e.g.:

mpirun -np 8 mdrun_mpi ...

Otherwise, install Gromacs yourself to make use of threading rather than MPI.



Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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