[gmx-users] Parallel Computation of g_rdf

Mark Abraham Mark.Abraham at anu.edu.au
Wed Apr 4 07:07:28 CEST 2012

On 4/04/2012 3:00 PM, Size Zheng wrote:
> Dear All,
> I plan to use g_rdf to analyze my system which has thousands of molecules and>  1ms total simulation time. I tried this command on a small system first and found it was very time-consuming. I am just wondering if g_rdf can be executed parallel using MPI?

Not in any current GROMACS release. I'm not aware of any plans to change 
that. Your best approaches are to reduce the number of frames you wish 
to analyse, or to break up the trajectory into fragments and combine the 
resulting RDFs yourself.


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