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
[EMAIL PROTECTED]
http://merlino.mi.infn.it/~carlo
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