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

2012-01-19 Thread 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


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

2012-01-19 Thread Rohit Farmer 

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.


I installed gromacs_mpich using synaptics in ubuntu.

Any help please.

Thanks

Rohit

--
Rohit Farmer
PhD Biosciences (2011-2014)
Center for Systems Biology
University of Birmingham
Birmingham B152TT
United Kingdom
Email : rohit.far...@gmail.com

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