Hi,
It was a problem with my cluster, in particular with mvapich2 settings!
Now it works fine with rc2 and rc3!
Sorry,
Carlo
On 9 Oct 2008, at 09:35, [EMAIL PROTECTED] wrote:
Message: 4
Date: Thu, 9 Oct 2008 09:07:58 +0200
From: Berk Hess <[EMAIL PROTECTED]>
Subject: RE: [gmx-users] gromacs 4-rc2 and parallel tempering
To: Discussion list for GROMACS users <gmx-users@gromacs.org>
Message-ID: <[EMAIL PROTECTED]>
Content-Type: text/plain; charset="iso-8859-1"
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: [EMAIL PROTECTED]
To: gmx-users@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
[EMAIL PROTECTED]
http://merlino.mi.infn.it/~carlo
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