[gmx-users] grompp

[Jochen Hub]

主月 ：） 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.
>

You should tell grompp the number of nodes you want to use, e.g.

grompp -np 5

Cheers, Jochen

> 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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-- 
************************************************
Jochen Hub
Max Planck Institute for Biophysical Chemistry
Computational biomolecular dynamics group
Am Fassberg 11
D-37077 Goettingen, Germany
Email: jhub[at]gwdg.de
************************************************