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

[Justin A. Lemkul]

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

-- 
========================================

Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

========================================