[gmx-users] Parellel Gromacs

[bmmothan at ucalgary.ca]

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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