[gmx-developers] local atom number from global atom number

Dmitry Nerukh D.Nerukh at aston.ac.uk
Tue Apr 10 23:28:00 CEST 2012



When using MPI, how do I calculate the local atom number from the global
one?  The code given here


does not work for the latest gromacs 4.5.5 which I need.  Also, if I
understand correctly, the given code only works for domain decomposition.  I
need a universal method. Thanks!


My ultimate goal is to hack mdrun such that I can output only a few atoms'
positions and velocities, say atoms 0,1, and 3, but fairly frequently (say,
every 10 steps).





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