[gmx-users] gromacs 4-rc2 and parallel tempering
gmx3 at hotmail.com
Thu Oct 9 09:07:58 CEST 2008
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)
> 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
> mpirun -np 2 mdrun_mpi -s topol.tpr -multi 2 -replex 100
> but it give the error:
> cannot open file:
> if i change the command line to
> mpirun -np 2 mdrun_mpi -s topol0.tpr -multi 2 -replex 100
> 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
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