[gmx-users] grompp

[Viswanadham Sridhara]

You have created the run input file (.tpr) using only one node, but you are
running MD with 5 nodes, I think you have to make sure to create the run
input file for 5 nodes.(grompp)


On 12/13/05, 主月 ：） <jiqing at iccas.ac.cn> wrote:
>
> Hi:
> I've installed GROMACS for single and parrel in my clusters. And these two
> version are stalled in /home/gromacs_s/ and /home/gromacs_p/ respectively
> and both of them are not linked.
>
> When i used the single version, every thing is ok.But when i used parrel
> version trouble is coming.
> If i qsub with more than 1 node ,the outfile tell me the follows!(if i
> qsub with 1 node it is ok)
>
>
>
>
> Reading file topol.tpr, VERSION 3.3 (single precision)
> -------------------------------------------------------
> Program mdrun, VERSION 3.3
> Source code file: init.c, line: 69
>
> Fatal error:
> run input file topol.tpr was made for 1 nodes,
>              while mdrun expected it to be for 5 nodes.
>
>
>
>
> I used the command is "/home/gromacs_p/bin/grompp",and it finished
> successfully.
>
> Can you help me to fix it !
> 3X!
>
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--
Viswanadham Sridhara,
Graduate Research Assistant,
Old Dominion University, "VIRGINIA".
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