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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