[gmx-users] Parellel Gromacs

[Yang Ye]

Please build gromacs with MPI-support. Check website for configuration.
 
Regards,
Yang Ye



----- Original Message ----
From: "bmmothan at ucalgary.ca" <bmmothan at ucalgary.ca>
To: Discussion list for GROMACS users <gmx-users at gromacs.org>
Sent: Thursday, August 2, 2007 12:26:17 AM
Subject: Re: [gmx-users] Parellel Gromacs


Hello,

I have tried using the mdrun_mpi and it can't run. It gives me this error:

Failed to find the following executable:


Executable: mdrun_mpi

Cannot continue.


Belquis

>
>
>> I ran this command for Parellel calculation:
>>
>> mpirun -np 2  mdrun -deffnm filename
>
> did you try the following
>
> mpirun -np 2 mdrun_mpi -deffnm filename
>
> XAvier
>>
>> Thanks in advance,
>>
>>
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>
> -----------------------------------------------------
> XAvier Periole - PhD
>
> 1- Institute of Molecular Assemblies
>       City University of New York - USA
> 2- Molecular Dynamics-Group
>       University of Groningen - The Netherlands
> http://md.chem.rug.nl/~periole
> -----------------------------------------------------
> _______________________________________________
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