[gmx-users] parallel problem

Choon Peng cpchng at mail.bii-sg.org
Sat Mar 2 01:55:48 CET 2002


   I've successfully compiled GROMACS 3.0.5 with MPICH 1.2.3 and get it to
work, thanks to help from pple
in this group (encountered the same error). So, it's time for my to
contribute back.

Please refer to http://www.bii-sg.org/~cpchng/GROMACS_HowTo.html
where I've listed the steps to install FFTw, GROMACS and how to run mdrun
using mpirun.
Hope it will be of help to all MPICH users.

I'll try compiling GROMACS 3.1 next week and report problems if

Choon Peng CHNG
BioInformatics Institute

On Fri, 1 Mar 2002, Yuguang Mu wrote:

> I do use
>  mpirun -c 2 mdrun -np 2  -s mini
> But the problem is the same :
> Back Off! I just backed up mini.log to #mini.log#
> Reading file mini.tpr, VERSION 3.0.5 (single precision)
> Reading file mini.tpr, VERSION 3.0.5 (single precision)
> Fatal error: run input file mini.tpr was made for 2 nodes,
>              while mdrun expected it to be for 1 nodes.
> [0] MPI Abort by user Aborting program !
> [0] Aborting program!
>     p4_error: latest msg from perror: No such file or directory
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