[gmx-users] Parellel Gromacs

[Yang Ye]

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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