[gmx-users] GMX compilation with "--enable-threads"

mark.abraham at anu.edu.au mark.abraham at anu.edu.au
Mon Feb 11 06:56:53 CET 2008

----- Original Message -----
From: yren at home.ipe.ac.cn
Date: Monday, February 11, 2008 4:39 pm
Subject: [gmx-users] GMX compilation with "--enable-threads"
To: gmx-users at gromacs.org

> Many thanks to Mark.
> When  "--enable-threads"  is omited,the compilation 
> seems to be fine but
> "mdrun" can not run in parallel,e.g. trying to run on 6 nodes:
> grompp  -np 6 .....
> mpirun -np 6   ....
> Fatal error: run input file md.tpr was made for 6 nodes,while mdrun_d
> expected it to be for 1 nodes

There's a theme here. If you were experienced enough to make the judgement about whether omitting details of your command line was appropriate, then you'd be experienced  enough to answer your own question. I'm going to guess that you've omitted the -np flag to mdrun, in the absence of information! See "mdrun -h"


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