[gmx-users] gromacs 4.0 parallelization

Mark Abraham Mark.Abraham at anu.edu.au
Sat Nov 7 02:09:12 CET 2009

milad ekramnia wrote:
> Dear gromacs users 
> I am working with gromacs 4.0 and my system is a protein under tension solvated in water under Lincs constraint .when I run my mdrun over n nodes by mpirun I'll get n-1 trajectory files (also the same happen for all other output files ) which as it appears all are identical.
> as far as I know each file shall represent a separate part of the box but when I analyze the trrs the results are identical ( e.g for g_gyrate task )  
> I want to now if they are exactly the same ? if yes , can I prevent the rest of them from being biult up ?

What was your mdrun command line?


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