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

[Carlo Camilloni]

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