[gmx-users] Parellel Gromacs

[Xavier Periole]

you should use the mdrun_mpi probably

XAvier
> Hi,
> 
> I am not the one who built it, but it is MPI supported.
> 
> 
> 
>> Have your built the GROMACS with MPI-support?
>>
>> Regards,
>> Yang Ye
>>
>> On 8/1/2007 4:35 AM, bmmothan at ucalgary.ca wrote:
>>> Dear Gromacs users,
>>>
>>> I am trying to do Parellel calculations using Gromacs on  a Rocks
>>> cluster
>>> that has MPI enabled.
>>>
>>> Has anybody encountered the following error:
>>>
>>> Program mdrun, VERSION 3.3.1
>>> Source code file: init.c, line: 69
>>>
>>> Fatal error:
>>> run input file RecpAntiP-cl#1-SG-consP-L0-1-G.tpr was made for 2 nodes,
>>>              while mdrun expected it to be for 1 nodes.
>>> -------------------------------------------------------
>>>
>>> "Fresh Air, Green Hair" (Frank Black)
>>>
>>> Halting program mdrun
>>>
>>> gcq#303: "Fresh Air, Green Hair" (Frank Black)
>>>
>>> [0] MPI Abort by user Aborting program !
>>> [0] Aborting program!
>>> p0_31660:  p4_error: : -1
>>>     p4_error: latest msg from perror: No such file or directory
>>> p0_31659:  p4_error: : -1
>>>
>>>
>>> I ran this command for Parellel calculation:
>>>
>>> mpirun -np 2  mdrun -deffnm filename
>>>
>>>
>>> Thanks in advance,
>>>
>>>
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>>
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> 
> 
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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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