[gmx-developers] CVS implementation of REMD

X.Periole X.Periole at rug.nl
Wed May 25 08:30:09 CEST 2005

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 
> I've made two .tpr files for two adjacent temperatures, 
>named topol0.tpr and topol1.tpr  as an initial test, 
> 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 .


More information about the gromacs.org_gmx-developers mailing list