[gmx-developers] CVS implementation of REMD

[X.Periole]

On Tue, 24 May 2005 17:04:39 -0400
  Ken Rotondi <ksr at chemistry.umass.edu> wrote:
> Hello all,
> 
> I'm having a bear of a time getting started with REMD in 
>the CVS code.
> 
> I have succeeded in compiling the CVS code with mpi 
>support.
> 
> I've made two .tpr files for two adjacent temperatures, 
>named topol0.tpr and topol1.tpr  as an initial test, 
>using:
> 
> grompp -v -np 2 -f 1.mdp -po 1out.mdp -c md8.gro -p 
>p39a.top -o topol0.tpr
> 
> To start mdrun:
> 
> mdrun -v -multi -np 2 -replex 20 -s topol*.tpr -o
> 
>Fatal error: run input file topol0.tpr was made for 2 
>nodes, while mdrun expected it to be for 1 nodes
> 
> mpirun -np2 mdrun -multi -v -np 2 -replex 20 -s 
>topol*.tpr -o
> 
> returns the mpirun man page
> 

Did you try to generate the input files for one processor 
?
topol0.tpr and topol1.tpr for ex.

never used the CVS version but run another for quite a 
while now and you need to generate as much inputs as
replicas you want to run. If you as -replex 20 you should
have 20 .tpr files .

XAvier