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

[Carlo Camilloni]

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, gmx-users-request at gromacs.org wrote:

> Message: 4
> Date: Thu, 9 Oct 2008 09:07:58 +0200
> From: Berk Hess <gmx3 at hotmail.com>
> Subject: RE: [gmx-users] gromacs 4-rc2 and parallel tempering
> To: Discussion list for GROMACS users <gmx-users at gromacs.org>
> Message-ID: <BLU134-W18E2B2BDBCE925A2B9FFAC8E3A0 at phx.gbl>
> 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: 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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