[gmx-users] gromacs 4-rc2 and parallel tempering

[Berk Hess]

Hi,

With RC4 this works fine for me (both command lines).
Nothing seems to have changed to the filename part of the code since RC2.

Are you sure the mdrun_mpi in your path is the Gromacs 4 rc 2 binary?
(try mdrun_mpi -h)

Berk


> From: carlo.camilloni at mi.infn.it
> To: gmx-users at gromacs.org
> Date: Wed, 8 Oct 2008 17:52:22 +0200
> Subject: [gmx-users] gromacs 4-rc2 and parallel tempering
> 
> Dear Gromacs Users and Developers,
> 
> I tried to perform a parallel tempering simulation with gromacs 4 rc2,
> using two replica. I think that the way of doing so is the same
> of gromacs 3, but it doesn't work
> 
> I have two topol.tpr file: topol0.tpr and topol1.tpr and I run gromacs  
> as:
> 
> mpirun -np 2 mdrun_mpi -s topol.tpr -multi 2 -replex 100
> 
> but it give the error:
> 
> cannot open file:
> topol.tpr
> 
> if i change the command line to
> mpirun -np 2 mdrun_mpi -s topol0.tpr -multi 2 -replex 100
> or
> mpirun -np 2 mdrun_mpi -s topol0.tpr topol1.tpr -multi 2 -replex 100
> 
> the error became
> Fatal error:
> nothing to exchange win only one replica, ...
> 
> could you help me?
> 
> Thank you,
> 
> Carlo Camilloni
> 
> 
> Carlo Camilloni
> Department of Physics, University of Milano
> via Celoria, 16 - 20133 Milano, Italy
> phone: +39-02-50317654
> carlo.camilloni at mi.infn.it
> http://merlino.mi.infn.it/~carlo
> 
> 
> 
> 
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